++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXD-2002 - MACROMOLECULAR DIRECT METHODS - WinGX VERSION + + Copyright (C) George M. Sheldrick 2000-2 + + 2008src0881 started at 09:54:05 on 18 Sep 2008 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008src0881 in P-1 CELL 0.71073 12.1958 13.3800 14.7281 94.551 95.856 94.182 ZERR 2.00 0.0001 0.0002 0.0002 0.001 0.001 0.001 LATT 1 SFAC C H O P CL AU UNIT 84 48 2 4 20 4 pats NTRY 200 FIND 46 100 SKIP 0.50 WEED 0.30 PLOP 57 86 MIND 1.00 2.20 HKLF 4 51406 reflections read, of which 0 rejected 10945 unique data; R(int) = 0.041; R(sigma) = 0.046; Mean|E^2-1| = 0.921 Friedel opposites merged E > 1.0 1.1 1.2 1.3 1.4 1.5 1.6 1.7 1.8 1.9 2.0 2.5 N 3759 3285 2837 2399 1980 1605 1258 966 695 488 323 25 ============================================================================= SHEL dmax 999.99 dmin 0.00 MIND mdis 1.000 mdeq 2.200 FRES res 3.0 SEED nrand 0 PATS np 100 npt 99999 nf 5 PSMF pres 3.0 psfac 0.340 FIND na 46 ncy 100 TANG ftan 0.900 fex 0.400 NTPR ntpr 100 SKIP min2 0.5 ESEL Emin 1.500 dlim 1.000 WEED fro 0.300 TEST CCmin 45.00 delCC 1.00 PLOP maxats 57 86 CCWT g 0.100 KEEP nh 0 PREJ maxb 3 dsp -0.010 mf 1 NTRY ntry 200 ============================================================================= 708 E > 1.500, average of 99.7 TPR for each phase, = 0.861 ----------------------------------------------------------------------------- Super-sharp Patterson (* indicates vector selected for search) X Y Z Height Mult Length 0.0000 0.0000 0.0000 999.9 0.5000 0.00 0.4703 0.5303 0.4898 435.6 1.0000 11.33 * 0.8893 0.4816 0.0874 427.5 1.0000 6.73 * 0.5809 0.0488 0.4025 218.1 1.0000 8.23 * 0.6387 0.9867 0.4217 210.0 1.0000 7.98 * 0.8252 0.6856 0.1981 106.1 1.0000 5.72 * 0.7470 0.9477 0.0751 105.8 1.0000 3.43 * 0.1175 0.1379 0.0142 105.1 1.0000 2.23 * 0.9349 0.2037 0.1137 104.9 1.0000 3.27 * 0.1383 0.5312 0.0065 96.2 1.0000 6.62 * 0.7682 0.3440 0.0783 87.9 1.0000 5.68 * 0.2188 0.9047 0.1578 82.6 1.0000 3.72 * 0.3065 0.5637 0.3560 72.5 1.0000 8.92 * 0.2833 0.6184 0.2740 72.4 1.0000 7.57 * 0.0640 0.3926 0.1821 70.3 1.0000 5.67 * 0.6579 0.8551 0.2825 69.9 1.0000 6.49 * 0.8760 0.7676 0.4449 69.4 1.0000 7.71 * 0.7199 0.5721 0.4010 69.0 1.0000 9.27 * 0.4097 0.3291 0.4841 67.9 1.0000 8.93 * 0.2915 0.7196 0.0427 67.8 1.0000 5.38 * 0.5974 0.7615 0.0419 67.6 1.0000 5.77 * 0.3965 0.2605 0.0038 67.2 1.0000 5.74 * 0.5231 0.6533 0.2193 64.7 1.0000 8.25 * 0.9889 0.8856 0.2433 64.6 1.0000 4.02 * 0.7827 0.5366 0.4482 64.1 1.0000 9.83 * 0.4111 0.1347 0.3027 63.9 1.0000 6.41 * 0.1840 0.7838 0.3964 62.5 1.0000 6.96 * 0.2341 0.7508 0.4680 62.0 1.0000 8.23 * 0.6090 0.0533 0.4852 61.9 1.0000 9.00 * 0.3023 0.4289 0.1312 60.9 1.0000 6.63 * 0.6926 0.7761 0.3145 60.9 1.0000 6.97 * 0.0738 0.2664 0.4838 59.8 1.0000 7.65 * 0.5478 0.3363 0.3673 59.2 1.0000 9.26 * 0.2003 0.0476 0.4404 58.9 1.0000 6.66 * 0.1705 0.1032 0.3577 57.9 1.0000 5.49 * 0.7023 0.1886 0.4301 57.5 1.0000 7.95 * 0.7619 0.1249 0.4155 57.4 1.0000 7.17 * 0.3275 0.9850 0.4656 57.3 1.0000 7.60 * 0.3486 0.3927 0.4951 57.1 1.0000 9.12 * 0.4273 0.0634 0.3589 54.9 1.0000 6.99 * 0.5372 0.5819 0.2714 54.9 1.0000 9.09 * 0.5810 0.2559 0.4016 54.6 1.0000 8.85 * 0.9866 0.6120 0.1082 31.7 1.0000 5.55 * 0.8922 0.0833 0.3782 31.1 1.0000 5.89 * 0.1501 0.2096 0.0610 29.3 1.0000 3.25 * 0.6885 0.1544 0.1987 28.6 1.0000 5.45 * 0.3186 0.7934 0.3766 27.7 1.0000 7.29 * 0.9585 0.6901 0.1625 27.3 1.0000 4.97 * 0.1265 0.3079 0.1200 26.0 1.0000 4.45 * 0.3202 0.3039 0.3909 26.0 1.0000 7.37 * 0.0600 0.2057 0.0760 25.5 1.0000 2.90 * 0.4062 0.2621 0.3615 25.4 1.0000 7.37 * 0.3455 0.7282 0.3100 25.3 1.0000 7.26 * 0.8142 0.1205 0.2761 24.8 1.0000 5.06 * 0.8002 0.8577 0.0072 24.2 1.0000 3.00 * 0.1219 0.7850 0.1429 23.4 1.0000 3.98 * 0.6252 0.3921 0.0837 22.6 1.0000 7.32 * 0.8150 0.3299 0.2767 22.0 1.0000 6.45 * 0.0576 0.5242 0.4521 21.9 1.0000 9.58 * 0.0000 0.5000 0.5000 21.7 0.5000 9.55 0.0199 0.7845 0.1889 21.4 1.0000 4.17 * 0.3951 0.7828 0.4718 21.3 1.0000 8.85 * 0.3854 0.8623 0.1029 20.7 1.0000 5.30 * 0.1190 0.0371 0.3911 20.4 1.0000 5.77 * 0.2224 0.3132 0.0837 20.3 1.0000 4.82 * 0.1601 0.7189 0.1016 20.2 1.0000 4.64 * 0.0945 0.6322 0.0787 20.0 1.0000 5.32 * 0.1170 0.3303 0.3041 19.8 1.0000 6.02 * 0.2662 0.2349 0.0183 19.5 1.0000 4.32 * 0.0456 0.0777 0.0088 19.1 1.0000 1.13 * 0.4672 0.4784 0.0574 18.5 1.0000 8.18 * 0.6552 0.7870 0.3819 18.1 1.0000 7.94 * 0.4606 0.7479 0.2893 17.6 1.0000 7.83 * 0.1900 0.1876 0.2988 17.5 1.0000 5.13 * 0.0710 0.0969 0.3325 17.4 1.0000 4.94 * 0.5745 0.3586 0.1753 17.2 1.0000 7.81 * 0.8357 0.3139 0.3497 17.0 1.0000 6.93 * 0.6997 0.2847 0.3381 16.7 1.0000 7.45 * 0.4659 0.8721 0.3483 16.7 1.0000 7.64 * 0.5275 0.8349 0.3171 16.6 1.0000 8.07 * 0.9212 0.0001 0.0319 16.6 1.0000 1.11 * 0.5994 0.7830 0.2517 16.6 1.0000 7.03 * 0.8755 0.2190 0.1675 16.4 1.0000 4.15 * 0.5621 0.7810 0.3593 16.3 1.0000 8.43 * 0.9592 0.1115 0.3361 16.0 1.0000 5.14 * 0.4104 0.4356 0.1213 16.0 1.0000 7.38 * 0.4290 0.0033 0.0323 15.9 1.0000 5.20 * 0.7940 0.2629 0.1768 15.8 1.0000 5.16 * 0.0853 0.6698 0.3782 15.8 1.0000 7.42 * 0.7538 0.3619 0.2311 15.8 1.0000 6.76 * 0.9441 0.7993 0.2608 15.7 1.0000 4.93 * 0.8454 0.0779 0.0960 15.5 1.0000 2.69 * 0.0682 0.7470 0.0167 15.4 1.0000 3.57 * 0.4544 0.3782 0.1752 15.2 1.0000 7.34 * 0.9529 0.0336 0.3606 14.9 1.0000 5.39 * 0.0968 0.2205 0.2953 14.9 1.0000 5.04 * 0.1202 0.2136 0.1311 14.8 1.0000 3.46 * 0.2787 0.1541 0.2508 14.7 1.0000 4.96 * 0.7997 0.1669 0.1742 14.6 1.0000 4.32 * 0.5257 0.9563 0.0345 14.4 1.0000 5.85 * 0.4716 0.9597 0.0935 14.3 1.0000 5.85 * 0.4321 0.2435 0.2209 14.1 1.0000 6.43 * ----------------------------------------------------------------------------- Fourier grid = 64 x 64 x 32 -0.017 <= z <= 0.517 ----------------------------------------------------------------------------- PSUM 362.86 PSMF Peaks: 57 52 12 12 12 12 12 11 11 11 11 11 10 10 6 6 5 5 4 Try 1:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 1:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 1:60/t Peaks 99 98 45 44 37 37 28 28 27 27 27 26 23 23 20 20 19 18 16 16 R = 0.418, Min.fun. = 0.150, = 0.923, Ra = 0.175 Try 1:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 1:100 Peaks 99 95 64 60 44 44 44 39 39 37 34 34 32 31 31 29 29 29 28 27 R = 0.489, Min.fun. = 0.551, = 0.688, Ra = 0.378 Try 1, CC All/Weak 64.44 / 58.83, best 64.44 / 58.83, best final CC 0.00 Peaklist optimization cycle 1 CC = 76.25 % BG = 0.502 for 28 atoms Peaks: 99 95 54 52 38 37 35 33 33 28 26 25 24 23 20 20 20 20 19 19 -19 19 18 Fragments: 7 4 3 3 2 2 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 80.65 % BG = 0.475 for 43 atoms Peaks: 99 99 28 28 24 23 19 16 16 16 15 11 11 11 10 10 10 10 9 8 8 6 6 6 6 6 Fragments: 13 6 6 5 2 2 2 2 2 2 1 ----------------------------------------------------------------------------- PSUM 317.24 PSMF Peaks: 64 61 13 13 13 13 12 12 12 12 12 12 12 11 5 4 4 4 4 Try 2:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 2:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 2:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 2:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 2:100 Peaks 99 97 47 46 41 41 40 39 38 37 34 33 32 29 28 27 27 26 26 25 R = 0.407, Min.fun. = 0.285, = 0.843, Ra = 0.255 Try 2, CC All/Weak 67.92 / 61.86, best 67.92 / 61.86, best final CC 80.65 Peaklist optimization cycle 1 CC = 80.04 % BG = 0.472 for 28 atoms Peaks: 99 98 40 39 34 34 33 33 30 28 26 25 24 20 19 19 19 18 17 16 16 16 16 Fragments: 10 4 2 2 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 81.82 % BG = 0.465 for 43 atoms Peaks: 99 98 26 26 23 23 18 18 17 16 16 15 14 11 10 10 10 9 8 7 7 6 6 6 5 5 Fragments: 17 7 5 2 2 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- PSUM 205.07 PSMF Peaks: 85 26 25 10 10 10 9 9 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 Try 3:20/t Peaks 99 62 62 41 27 25 24 22 21 21 21 20 20 20 20 20 19 18 18 18 R = 0.381, Min.fun. = 0.109, = 0.947, Ra = 0.154 Try 3:40/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 17 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 3:60/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 17 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 3:80/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 17 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 3:100 Peaks 99 65 59 56 52 49 47 44 39 39 38 37 37 37 36 35 33 33 32 32 R = 0.488, Min.fun. = 0.756, = 0.568, Ra = 0.469 Try 3, CC All/Weak 64.46 / 58.97, best 67.92 / 61.86, best final CC 81.82 ----------------------------------------------------------------------------- PSUM 206.05 PSMF Peaks: 74 30 28 13 11 9 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 Try 4:20/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 16 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 4:40/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 16 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 4:60/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 16 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 4:80/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 16 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 4:100 Peaks 99 73 70 40 40 39 37 32 29 28 28 27 26 26 25 25 25 25 24 24 R = 0.424, Min.fun. = 0.241, = 0.869, Ra = 0.230 Try 4, CC All/Weak 67.83 / 62.01, best 67.92 / 62.01, best final CC 81.82 Peaklist optimization cycle 1 CC = 74.12 % BG = 0.444 for 28 atoms Peaks: 99 69 67 34 34 31 30 24 23 20 20 -20 -19 -18 18 18 18 -18 17 -17 16 Fragments: 6 5 3 2 2 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 74.92 % BG = 0.483 for 43 atoms Peaks: 99 76 47 27 23 17 17 16 15 14 12 9 9 9 9 9 8 8 8 8 8 8 7 7 6 6 6 6 5 Fragments: 11 7 4 3 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- PSUM 296.92 PSMF Peaks: 62 59 14 13 12 12 12 12 12 12 12 12 11 11 5 5 5 4 4 Try 5:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 5:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 5:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 5:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 5:100 Peaks 99 97 50 48 41 40 40 35 34 34 34 33 28 26 26 26 25 25 24 23 R = 0.404, Min.fun. = 0.158, = 0.918, Ra = 0.179 Try 5, CC All/Weak 68.92 / 63.03, best 68.92 / 63.03, best final CC 81.82 Peaklist optimization cycle 1 CC = 80.48 % BG = 0.468 for 28 atoms Peaks: 99 98 42 42 34 34 34 26 26 25 25 25 19 19 18 17 17 17 16 15 15 14 14 Fragments: 8 6 4 2 2 2 1 1 1 1 Peaklist optimization cycle 2 CC = 81.94 % BG = 0.459 for 43 atoms Peaks: 99 99 26 26 22 22 18 17 16 16 16 15 14 11 10 10 10 9 9 8 6 6 6 6 5 5 Fragments: 16 8 4 3 2 2 2 2 1 1 1 1 ----------------------------------------------------------------------------- PSUM 206.93 PSMF Peaks: 66 57 13 13 13 12 12 12 12 12 12 12 11 11 5 4 4 4 4 Try 6:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 6:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 6:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 6:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 6:100 Peaks 99 97 49 46 43 43 42 40 39 38 38 35 34 33 30 30 29 28 28 28 R = 0.427, Min.fun. = 0.409, = 0.771, Ra = 0.330 Try 6, CC All/Weak 65.95 / 59.73, best 68.92 / 63.03, best final CC 81.94 ----------------------------------------------------------------------------- PSUM 241.26 PSMF Peaks: 60 59 14 13 13 12 12 12 12 12 11 11 10 10 8 5 5 5 5 Try 7:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 7:40/t Peaks 99 98 43 42 37 37 29 28 27 27 26 26 22 22 20 19 19 18 16 16 R = 0.418, Min.fun. = 0.139, = 0.929, Ra = 0.174 Try 7:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 7:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 7:100 Peaks 99 96 49 46 46 45 44 41 39 37 37 36 36 34 34 32 31 30 30 30 R = 0.443, Min.fun. = 0.458, = 0.742, Ra = 0.356 Try 7, CC All/Weak 66.07 / 60.23, best 68.92 / 63.03, best final CC 81.94 ----------------------------------------------------------------------------- PSUM 232.11 PSMF Peaks: 60 56 13 13 12 12 12 12 12 12 11 11 11 10 5 5 4 4 4 Try 8:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 8:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 8:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 8:80/t Peaks 99 98 43 43 37 36 30 28 28 28 26 25 22 21 20 20 19 19 17 16 R = 0.425, Min.fun. = 0.167, = 0.913, Ra = 0.196 Try 8:100 Peaks 99 98 51 49 48 48 44 43 38 37 35 34 34 33 32 31 30 30 28 28 R = 0.467, Min.fun. = 0.521, = 0.705, Ra = 0.388 Try 8, CC All/Weak 65.12 / 59.38, best 68.92 / 63.03, best final CC 81.94 ----------------------------------------------------------------------------- PSUM 213.09 PSMF Peaks: 57 56 15 14 13 13 12 12 12 12 12 11 11 10 7 7 6 6 5 Try 9:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 9:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 9:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 9:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 9:100 Peaks 99 97 52 49 41 39 38 38 38 36 35 32 30 29 28 27 27 26 25 25 R = 0.434, Min.fun. = 0.276, = 0.849, Ra = 0.252 Try 9, CC All/Weak 67.83 / 62.31, best 68.92 / 63.03, best final CC 81.94 ----------------------------------------------------------------------------- PSUM 346.87 PSMF Peaks: 62 59 14 13 12 12 12 12 12 12 12 12 11 11 5 5 5 4 4 Try 10:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 10:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 10:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 10:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 10:100 Peaks 99 97 50 47 42 42 39 38 37 37 34 34 32 28 28 27 27 27 26 24 R = 0.451, Min.fun. = 0.229, = 0.876, Ra = 0.230 Try 10, CC All/Weak 67.72 / 62.33, best 68.92 / 63.03, best final CC 81.94 ----------------------------------------------------------------------------- PSUM 346.95 PSMF Peaks: 59 58 12 12 12 12 12 12 12 11 11 11 11 10 5 5 4 4 4 Try 11:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 11:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 11:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 11:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 11:100 Peaks 99 98 50 47 47 47 47 41 40 40 37 37 35 33 33 32 31 30 29 28 R = 0.444, Min.fun. = 0.566, = 0.679, Ra = 0.408 Try 11, CC All/Weak 66.17 / 60.46, best 68.92 / 63.03, best final CC 81.94 ----------------------------------------------------------------------------- PSUM 201.81 PSMF Peaks: 85 29 28 14 13 12 9 9 8 8 8 7 7 7 7 6 6 6 6 5 5 5 5 Try 12:20/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 12:40/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 12:60/t Peaks 99 68 67 38 29 28 28 25 24 20 19 19 18 18 18 17 17 17 17 R = 0.423, Min.fun. = 0.145, = 0.926, Ra = 0.180 Try 12:80/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 12:100 Peaks 99 76 72 43 42 39 37 34 33 31 30 30 29 29 28 27 27 27 27 26 R = 0.453, Min.fun. = 0.327, = 0.819, Ra = 0.270 Try 12, CC All/Weak 66.09 / 60.35, best 68.92 / 63.03, best final CC 81.94 ----------------------------------------------------------------------------- PSUM 346.87 PSMF Peaks: 59 57 12 12 12 12 12 11 11 11 11 11 11 10 5 5 4 4 4 Try 13:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 13:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 13:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 13:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 13:100 Peaks 99 99 47 47 45 41 40 40 39 39 38 37 31 31 30 29 27 26 26 26 R = 0.443, Min.fun. = 0.292, = 0.839, Ra = 0.266 Try 13, CC All/Weak 67.52 / 62.03, best 68.92 / 63.03, best final CC 81.94 ----------------------------------------------------------------------------- PSUM 346.87 PSMF Peaks: 57 56 12 12 12 12 12 12 11 11 11 11 11 10 6 5 5 4 4 Try 14:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 14:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 14:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 14:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 14:100 Peaks 99 97 57 54 42 42 40 40 39 36 35 31 31 29 29 27 26 26 26 25 R = 0.462, Min.fun. = 0.342, = 0.810, Ra = 0.278 Try 14, CC All/Weak 65.92 / 60.32, best 68.92 / 63.03, best final CC 81.94 ----------------------------------------------------------------------------- PSUM 387.59 PSMF Peaks: 61 57 14 14 14 13 12 12 12 12 12 11 11 10 6 5 5 5 5 Try 15:20/t Peaks 99 99 44 43 37 37 29 28 27 27 27 26 23 22 21 19 18 18 17 R = 0.415, Min.fun. = 0.130, = 0.935, Ra = 0.167 Try 15:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 15:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 15:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 15:100 Peaks 99 98 50 48 41 40 40 39 37 37 35 35 33 28 27 27 27 27 25 25 R = 0.408, Min.fun. = 0.326, = 0.819, Ra = 0.283 Try 15, CC All/Weak 68.11 / 62.10, best 68.92 / 63.03, best final CC 81.94 Peaklist optimization cycle 1 CC = 79.44 % BG = 0.483 for 28 atoms Peaks: 99 98 42 41 35 35 34 30 29 28 27 26 24 21 19 18 18 17 17 17 17 16 16 Fragments: 10 5 2 2 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 81.58 % BG = 0.465 for 43 atoms Peaks: 99 98 26 26 23 23 18 18 17 16 16 14 14 10 10 10 10 9 8 7 7 6 6 6 6 6 Fragments: 17 7 4 2 2 2 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- PSUM 404.15 PSMF Peaks: 62 59 13 13 13 13 12 12 12 12 12 12 12 11 6 4 4 4 4 Try 16:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 16:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 16:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 16:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 16:100 Peaks 99 97 49 47 43 41 40 39 39 35 33 32 32 30 28 27 26 25 25 24 R = 0.425, Min.fun. = 0.283, = 0.845, Ra = 0.248 Try 16, CC All/Weak 67.43 / 61.51, best 68.92 / 63.03, best final CC 81.94 ----------------------------------------------------------------------------- PSUM 408.22 PSMF Peaks: 60 57 13 12 12 12 12 12 12 12 11 11 11 10 6 5 4 4 4 Try 17:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 17:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.415, Min.fun. = 0.151, = 0.922, Ra = 0.185 Try 17:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 17:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 17:100 Peaks 99 99 46 46 43 43 42 41 39 37 36 35 34 32 29 29 28 26 26 26 R = 0.415, Min.fun. = 0.350, = 0.805, Ra = 0.302 Try 17, CC All/Weak 66.87 / 60.68, best 68.92 / 63.03, best final CC 81.94 ----------------------------------------------------------------------------- PSUM 346.87 PSMF Peaks: 62 56 14 13 12 12 12 12 12 12 11 11 11 11 5 5 5 4 4 Try 18:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 18:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 18:60/t Peaks 99 98 42 42 36 35 31 31 30 29 28 27 24 22 21 21 21 20 18 R = 0.427, Min.fun. = 0.172, = 0.910, Ra = 0.203 Try 18:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 18:100 Peaks 99 97 48 48 40 40 39 36 36 36 35 31 28 28 28 25 24 23 23 23 R = 0.410, Min.fun. = 0.180, = 0.905, Ra = 0.209 Try 18, CC All/Weak 68.39 / 62.58, best 68.92 / 63.03, best final CC 81.94 Peaklist optimization cycle 1 CC = 82.04 % BG = 0.439 for 28 atoms Peaks: 99 96 42 39 33 32 30 30 27 26 25 23 22 20 19 16 16 15 15 15 14 14 14 Fragments: 4 4 3 2 2 2 2 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 82.76 % BG = 0.440 for 43 atoms Peaks: 99 99 26 25 21 21 17 17 17 16 15 15 14 13 11 11 10 9 8 7 6 6 6 6 5 5 Fragments: 20 4 3 3 2 2 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- PSUM 404.15 PSMF Peaks: 61 59 15 15 14 14 13 13 13 13 12 12 11 10 6 5 5 5 5 Try 19:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 19:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 19:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 19:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 19:100 Peaks 99 98 59 57 46 44 44 40 40 40 39 39 36 36 35 34 34 33 32 32 R = 0.471, Min.fun. = 0.620, = 0.648, Ra = 0.435 Try 19, CC All/Weak 65.31 / 59.79, best 68.92 / 63.03, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 346.03 PSMF Peaks: 61 56 13 13 12 12 12 12 11 11 11 11 10 10 7 5 5 5 5 Try 20:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 20:40/t Peaks 99 98 43 42 37 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.418, Min.fun. = 0.139, = 0.929, Ra = 0.174 Try 20:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 20:80/t Peaks 99 99 43 42 38 37 29 28 28 27 27 26 21 21 20 19 19 18 17 R = 0.419, Min.fun. = 0.125, = 0.937, Ra = 0.165 Try 20:100 Peaks 99 97 50 46 42 41 40 39 39 39 38 33 30 30 28 28 28 28 28 27 R = 0.442, Min.fun. = 0.274, = 0.850, Ra = 0.253 Try 20, CC All/Weak 66.01 / 59.99, best 68.92 / 63.03, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 391.66 PSMF Peaks: 57 56 12 12 12 12 12 12 11 11 11 11 11 10 6 5 5 4 4 Try 21:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 21:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 21:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 21:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 21:100 Peaks 99 97 50 48 41 40 38 37 37 37 36 32 32 28 27 26 26 26 26 25 R = 0.416, Min.fun. = 0.212, = 0.886, Ra = 0.217 Try 21, CC All/Weak 67.59 / 61.65, best 68.92 / 63.03, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 248.17 PSMF Peaks: 59 57 12 12 12 12 12 11 11 11 11 11 11 10 5 5 4 4 4 Try 22:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 22:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 22:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 22:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 22:100 Peaks 99 97 49 46 43 40 40 40 40 39 37 31 31 31 31 29 28 27 27 27 R = 0.437, Min.fun. = 0.258, = 0.859, Ra = 0.241 Try 22, CC All/Weak 66.82 / 60.85, best 68.92 / 63.03, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 321.03 PSMF Peaks: 60 58 14 13 13 13 12 12 12 12 12 12 12 11 6 5 5 4 4 Try 23:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 23:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 23:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 23:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 23:100 Peaks 99 95 51 45 45 41 41 40 40 39 37 37 33 32 31 30 30 29 28 27 R = 0.459, Min.fun. = 0.395, = 0.779, Ra = 0.316 Try 23, CC All/Weak 65.37 / 59.40, best 68.92 / 63.03, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 226.60 PSMF Peaks: 57 52 12 12 12 12 12 11 11 11 11 11 10 10 6 6 5 5 4 Try 24:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 24:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 24:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 24:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 24:100 Peaks 99 92 61 52 46 40 38 36 35 35 35 30 29 28 28 28 25 24 23 23 R = 0.444, Min.fun. = 0.357, = 0.801, Ra = 0.280 Try 24, CC All/Weak 65.68 / 59.51, best 68.92 / 63.03, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 346.87 PSMF Peaks: 62 59 14 13 12 12 12 12 12 12 12 12 11 11 5 5 5 4 4 Try 25:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 25:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 25:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 25:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 25:100 Peaks 99 96 49 45 45 45 43 42 42 38 32 31 30 30 30 29 28 26 26 26 R = 0.436, Min.fun. = 0.382, = 0.787, Ra = 0.309 Try 25, CC All/Weak 66.50 / 60.55, best 68.92 / 63.03, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 257.86 PSMF Peaks: 60 57 13 12 12 12 12 12 12 12 11 11 11 10 6 5 4 4 4 Try 26:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 26:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 26:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 26:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 26:100 Peaks 99 98 48 47 42 42 42 42 41 36 35 35 35 31 29 28 28 28 28 27 R = 0.421, Min.fun. = 0.386, = 0.784, Ra = 0.316 Try 26, CC All/Weak 66.92 / 60.82, best 68.92 / 63.03, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 342.21 PSMF Peaks: 59 57 14 13 12 12 12 12 12 11 11 11 10 10 6 6 5 5 5 Try 27:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 27:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 27:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 27:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 27:100 Peaks 99 99 47 46 44 44 43 41 40 38 34 33 32 30 29 29 28 26 26 26 R = 0.420, Min.fun. = 0.337, = 0.813, Ra = 0.285 Try 27, CC All/Weak 67.51 / 61.54, best 68.92 / 63.03, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 208.95 PSMF Peaks: 73 29 14 12 11 9 8 8 8 7 7 7 6 6 6 6 6 5 5 5 5 5 5 Try 28:20/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 28:40/t Peaks 99 68 67 38 29 28 28 25 24 20 19 19 18 18 17 17 17 17 17 R = 0.413, Min.fun. = 0.141, = 0.928, Ra = 0.176 Try 28:60/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 28:80/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 28:100 Peaks 99 76 75 44 40 40 37 36 36 35 33 31 30 29 29 29 27 26 26 26 R = 0.453, Min.fun. = 0.325, = 0.820, Ra = 0.283 Try 28, CC All/Weak 66.27 / 60.54, best 68.92 / 63.03, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 370.64 PSMF Peaks: 62 61 14 13 12 12 12 12 12 12 12 12 11 11 5 5 4 4 4 Try 29:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 29:40/t Peaks 99 99 43 42 38 37 29 28 27 27 26 26 22 21 20 19 18 18 16 R = 0.423, Min.fun. = 0.124, = 0.938, Ra = 0.169 Try 29:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 29:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 29:100 Peaks 99 99 51 49 44 42 41 37 37 34 34 33 31 29 27 27 26 26 26 26 R = 0.420, Min.fun. = 0.264, = 0.856, Ra = 0.244 Try 29, CC All/Weak 68.05 / 62.39, best 68.92 / 63.03, best final CC 82.76 Peaklist optimization cycle 1 CC = 79.72 % BG = 0.479 for 28 atoms Peaks: 99 99 44 41 36 35 35 29 28 26 26 25 21 20 19 18 18 17 17 16 16 16 16 Fragments: 10 6 2 2 2 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 82.16 % BG = 0.455 for 43 atoms Peaks: 99 98 26 26 23 23 19 18 16 16 16 14 14 11 10 10 10 9 8 7 7 7 6 6 6 6 Fragments: 18 8 3 2 2 2 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- PSUM 321.03 PSMF Peaks: 63 62 15 15 14 13 13 13 13 13 12 12 11 11 7 5 5 5 5 Try 30:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 30:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 30:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 30:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 30:100 Peaks 99 95 50 48 44 42 41 40 38 38 35 34 32 31 30 29 29 28 27 26 R = 0.439, Min.fun. = 0.326, = 0.819, Ra = 0.293 Try 30, CC All/Weak 64.71 / 58.03, best 68.92 / 63.03, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 238.06 PSMF Peaks: 63 63 16 16 14 14 13 13 13 12 12 12 11 11 5 5 5 5 4 Try 31:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 31:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 31:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 31:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 31:100 Peaks 99 98 51 49 44 44 41 37 34 32 32 29 28 27 25 24 24 24 24 23 R = 0.428, Min.fun. = 0.245, = 0.867, Ra = 0.223 Try 31, CC All/Weak 67.10 / 61.10, best 68.92 / 63.03, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 207.11 PSMF Peaks: 75 25 24 9 9 9 8 8 8 8 7 7 7 7 7 7 7 7 6 6 6 6 6 6 Try 32:20/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 32:40/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 32:60/t Peaks 99 62 62 41 26 25 25 22 22 21 21 21 21 21 20 20 20 18 18 R = 0.384, Min.fun. = 0.129, = 0.935, Ra = 0.176 Try 32:80/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 32:100 Peaks 99 61 59 47 42 41 40 37 36 35 34 32 31 31 31 31 29 29 28 28 R = 0.452, Min.fun. = 0.494, = 0.721, Ra = 0.385 Try 32, CC All/Weak 65.76 / 59.98, best 68.92 / 63.03, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 384.53 PSMF Peaks: 57 56 13 12 12 12 12 12 12 12 11 11 11 10 5 5 4 4 4 Try 33:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 33:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 33:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 33:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 33:100 Peaks 99 98 48 47 44 39 39 39 38 37 36 35 31 31 29 27 25 25 25 24 R = 0.404, Min.fun. = 0.210, = 0.888, Ra = 0.215 Try 33, CC All/Weak 67.25 / 60.78, best 68.92 / 63.03, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 226.06 PSMF Peaks: 62 61 14 14 14 13 13 12 12 12 12 11 11 11 5 5 4 4 4 Try 34:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 34:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 34:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 34:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 34:100 Peaks 99 97 50 47 41 40 39 37 36 35 34 32 31 29 28 27 26 26 25 23 R = 0.415, Min.fun. = 0.185, = 0.902, Ra = 0.193 Try 34, CC All/Weak 67.85 / 61.87, best 68.92 / 63.03, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 274.58 PSMF Peaks: 65 56 13 13 13 12 12 12 12 12 12 11 11 11 5 5 4 4 4 Try 35:20/t Peaks 99 98 43 42 38 36 29 28 28 27 26 26 22 21 20 20 19 18 16 R = 0.420, Min.fun. = 0.127, = 0.937, Ra = 0.164 Try 35:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 35:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 35:80/t Peaks 99 98 43 42 37 37 29 28 27 27 26 26 22 22 20 19 18 18 16 R = 0.422, Min.fun. = 0.125, = 0.938, Ra = 0.169 Try 35:100 Peaks 99 99 48 48 41 40 39 39 39 37 36 35 32 29 28 28 27 26 26 24 R = 0.409, Min.fun. = 0.316, = 0.825, Ra = 0.284 Try 35, CC All/Weak 67.71 / 61.66, best 68.92 / 63.03, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 346.87 PSMF Peaks: 62 56 14 13 12 12 12 12 12 12 11 11 11 11 5 5 5 4 4 Try 36:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 36:40/t Peaks 99 98 43 42 37 37 29 28 27 27 26 26 22 22 20 19 18 18 16 R = 0.421, Min.fun. = 0.124, = 0.938, Ra = 0.171 Try 36:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 36:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 36:100 Peaks 99 98 56 55 43 42 40 39 38 38 36 29 28 27 27 26 25 25 25 24 R = 0.446, Min.fun. = 0.304, = 0.832, Ra = 0.260 Try 36, CC All/Weak 65.40 / 59.17, best 68.92 / 63.03, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 314.16 PSMF Peaks: 62 61 14 14 14 13 13 12 12 12 12 11 11 11 5 5 4 4 4 Try 37:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 37:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 37:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 37:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 37:100 Peaks 99 95 52 49 43 42 39 39 38 37 36 36 33 31 30 29 28 27 26 26 R = 0.431, Min.fun. = 0.294, = 0.838, Ra = 0.258 Try 37, CC All/Weak 65.48 / 58.81, best 68.92 / 63.03, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 217.03 PSMF Peaks: 69 62 14 13 13 13 13 13 12 12 12 12 11 11 5 5 5 5 4 Try 38:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 38:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 38:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 38:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 38:100 Peaks 99 97 50 49 47 45 40 40 39 38 34 33 33 32 32 31 29 29 28 27 R = 0.442, Min.fun. = 0.383, = 0.786, Ra = 0.316 Try 38, CC All/Weak 65.65 / 59.49, best 68.92 / 63.03, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 204.89 PSMF Peaks: 73 33 29 12 11 11 10 9 9 9 9 9 9 8 8 8 7 7 7 7 7 6 Try 39:20/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 39:40/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 39:60/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 39:80/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 39:100 Peaks 99 61 61 45 42 40 38 35 34 34 32 32 31 30 29 29 27 27 27 27 R = 0.451, Min.fun. = 0.420, = 0.765, Ra = 0.348 Try 39, CC All/Weak 66.92 / 61.45, best 68.92 / 63.03, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 206.65 PSMF Peaks: 75 25 24 9 9 9 8 8 8 8 7 7 7 7 7 7 7 7 6 6 6 6 6 6 Try 40:20/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 40:40/t Peaks 99 62 62 42 27 26 24 22 21 21 21 20 20 20 20 19 19 18 18 R = 0.391, Min.fun. = 0.126, = 0.937, Ra = 0.171 Try 40:60/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.388, Min.fun. = 0.099, = 0.953, Ra = 0.152 Try 40:80/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 40:100 Peaks 99 71 63 57 42 36 34 34 33 32 30 29 29 28 26 26 25 25 25 24 R = 0.434, Min.fun. = 0.352, = 0.804, Ra = 0.296 Try 40, CC All/Weak 67.02 / 61.33, best 68.92 / 63.03, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 274.29 PSMF Peaks: 57 52 12 12 12 12 12 11 11 11 11 11 10 10 6 6 5 5 4 Try 41:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 41:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 41:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 41:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 41:100 Peaks 99 95 50 46 45 41 40 39 38 37 37 34 33 32 31 30 29 28 28 27 R = 0.463, Min.fun. = 0.426, = 0.761, Ra = 0.343 Try 41, CC All/Weak 65.94 / 60.43, best 68.92 / 63.03, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 253.55 PSMF Peaks: 57 52 12 12 12 12 12 11 11 11 11 11 10 10 6 6 5 5 4 Try 42:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 42:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 42:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 42:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 42:100 Peaks 99 98 49 49 44 43 41 40 40 39 37 36 35 34 31 29 29 28 28 28 R = 0.427, Min.fun. = 0.323, = 0.821, Ra = 0.278 Try 42, CC All/Weak 65.85 / 59.51, best 68.92 / 63.03, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 404.15 PSMF Peaks: 60 57 13 12 12 12 12 12 12 12 11 11 11 10 6 5 4 4 4 Try 43:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 43:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 43:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 43:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 43:100 Peaks 99 98 50 48 42 41 41 41 41 40 36 34 30 29 28 28 27 24 24 24 R = 0.442, Min.fun. = 0.258, = 0.859, Ra = 0.241 Try 43, CC All/Weak 67.21 / 61.67, best 68.92 / 63.03, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 386.84 PSMF Peaks: 63 52 13 13 13 12 12 12 12 11 11 11 11 10 5 5 4 4 4 Try 44:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 44:40/t Peaks 99 98 42 42 37 36 29 28 27 27 27 25 22 22 21 20 19 19 17 R = 0.422, Min.fun. = 0.132, = 0.933, Ra = 0.186 Try 44:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 44:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 44:100 Peaks 99 96 52 48 42 42 41 40 38 38 35 35 35 34 33 31 30 28 27 27 R = 0.452, Min.fun. = 0.450, = 0.747, Ra = 0.349 Try 44, CC All/Weak 66.06 / 60.45, best 68.92 / 63.03, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 201.81 PSMF Peaks: 77 29 26 13 12 11 9 9 8 7 7 7 7 7 6 6 6 6 5 5 5 5 5 Try 45:20/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 45:40/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 45:60/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 45:80/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 45:100 Peaks 99 73 72 40 40 37 36 32 31 30 30 28 27 27 26 26 25 24 24 23 R = 0.422, Min.fun. = 0.226, = 0.878, Ra = 0.221 Try 45, CC All/Weak 67.52 / 61.54, best 68.92 / 63.03, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 391.66 PSMF Peaks: 57 56 12 12 12 12 12 12 11 11 11 11 11 10 6 5 5 4 4 Try 46:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 46:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 46:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 46:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 46:100 Peaks 99 93 58 50 45 43 42 42 40 39 36 36 32 30 30 30 29 29 28 26 R = 0.471, Min.fun. = 0.482, = 0.728, Ra = 0.350 Try 46, CC All/Weak 64.79 / 58.94, best 68.92 / 63.03, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 346.03 PSMF Peaks: 57 56 12 12 12 12 12 12 11 11 11 11 11 10 6 5 5 4 4 Try 47:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 47:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 47:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 47:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 47:100 Peaks 99 98 50 49 41 40 39 39 38 38 35 32 32 28 27 27 26 26 25 25 R = 0.408, Min.fun. = 0.271, = 0.852, Ra = 0.257 Try 47, CC All/Weak 67.90 / 61.84, best 68.92 / 63.03, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 384.53 PSMF Peaks: 64 61 13 13 13 13 12 12 12 12 12 12 12 11 5 5 4 4 4 Try 48:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 48:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 48:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 48:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 48:100 Peaks 99 98 53 53 48 48 47 44 40 38 37 37 36 36 35 35 34 34 33 32 R = 0.454, Min.fun. = 0.660, = 0.625, Ra = 0.448 Try 48, CC All/Weak 65.64 / 59.91, best 68.92 / 63.03, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 192.00 PSMF Peaks: 63 62 20 19 14 14 13 12 12 12 12 12 11 11 10 8 7 6 Try 49:20/t Peaks 99 98 43 42 37 36 30 28 27 27 27 25 23 22 21 20 19 19 17 R = 0.420, Min.fun. = 0.129, = 0.935, Ra = 0.167 Try 49:40/t Peaks 99 99 43 43 37 36 29 28 27 27 27 27 23 22 21 19 19 19 17 R = 0.414, Min.fun. = 0.129, = 0.936, Ra = 0.167 Try 49:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 49:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 49:100 Peaks 99 95 53 48 45 41 38 33 33 33 33 30 26 26 25 25 25 25 24 23 R = 0.411, Min.fun. = 0.238, = 0.871, Ra = 0.223 Try 49, CC All/Weak 68.17 / 62.22, best 68.92 / 63.03, best final CC 82.76 Peaklist optimization cycle 1 CC = 79.62 % BG = 0.478 for 28 atoms Peaks: 99 95 45 41 37 34 32 26 24 24 24 21 19 18 16 16 16 16 16 15 15 15 15 Fragments: 8 3 3 3 2 2 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 81.99 % BG = 0.454 for 43 atoms Peaks: 99 99 26 25 23 23 18 17 17 16 16 14 14 11 11 10 10 9 8 7 6 6 6 6 5 5 Fragments: 12 7 5 4 2 2 2 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- PSUM 349.98 PSMF Peaks: 60 58 13 13 12 12 12 12 12 12 11 11 11 10 5 5 4 4 4 Try 50:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 50:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 50:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 50:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 50:100 Peaks 99 90 58 48 46 44 43 41 41 39 37 36 35 34 33 31 31 31 30 30 R = 0.485, Min.fun. = 0.602, = 0.657, Ra = 0.391 Try 50, CC All/Weak 65.03 / 59.61, best 68.92 / 63.03, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 289.03 PSMF Peaks: 60 56 13 13 12 12 12 12 12 12 11 11 11 10 5 5 4 4 4 Try 51:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 51:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 51:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 51:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 51:100 Peaks 99 99 50 50 46 43 43 42 40 38 37 34 33 32 31 30 28 28 28 27 R = 0.437, Min.fun. = 0.309, = 0.830, Ra = 0.267 Try 51, CC All/Weak 65.43 / 59.07, best 68.92 / 63.03, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 310.89 PSMF Peaks: 60 59 14 13 13 12 12 12 12 12 11 11 10 10 8 5 5 5 5 Try 52:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 52:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 52:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 52:80/t Peaks 99 98 43 43 38 36 29 28 27 27 26 26 22 22 20 20 18 18 16 R = 0.422, Min.fun. = 0.144, = 0.926, Ra = 0.180 Try 52:100 Peaks 99 99 47 47 39 39 38 36 34 34 33 32 29 26 25 25 24 22 22 21 R = 0.380, Min.fun. = 0.117, = 0.943, Ra = 0.156 Try 52, CC All/Weak 70.31 / 64.58, best 70.31 / 64.58, best final CC 82.76 Peaklist optimization cycle 1 CC = 81.91 % BG = 0.449 for 28 atoms Peaks: 99 98 40 39 32 32 28 28 26 26 25 25 19 18 17 17 15 15 15 14 14 13 -13 Fragments: 8 6 2 2 2 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 82.41 % BG = 0.453 for 43 atoms Peaks: 99 98 26 26 22 21 17 17 17 16 15 14 14 11 11 11 10 10 9 6 6 6 6 5 5 5 Fragments: 13 9 4 3 2 2 2 2 1 1 1 1 1 1 ----------------------------------------------------------------------------- PSUM 386.84 PSMF Peaks: 63 52 13 13 13 12 12 12 12 11 11 11 11 10 5 5 4 4 4 Try 53:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 53:40/t Peaks 99 98 43 42 37 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.418, Min.fun. = 0.139, = 0.929, Ra = 0.174 Try 53:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 53:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 53:100 Peaks 99 99 48 48 41 41 40 39 38 37 35 35 33 28 28 27 27 25 24 24 R = 0.403, Min.fun. = 0.298, = 0.836, Ra = 0.265 Try 53, CC All/Weak 68.20 / 62.13, best 70.31 / 64.58, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 279.58 PSMF Peaks: 57 56 12 12 12 12 12 12 11 11 11 11 11 10 6 5 5 4 4 Try 54:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 54:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 54:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 54:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 54:100 Peaks 99 98 49 49 48 42 42 41 41 39 37 35 34 34 34 32 32 32 31 29 R = 0.460, Min.fun. = 0.514, = 0.709, Ra = 0.385 Try 54, CC All/Weak 65.05 / 59.18, best 70.31 / 64.58, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 298.51 PSMF Peaks: 62 59 13 13 13 13 12 12 12 12 12 12 12 11 6 4 4 4 4 Try 55:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 55:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 55:60/t Peaks 99 99 43 43 37 36 29 29 27 27 26 26 22 22 20 20 19 19 16 R = 0.420, Min.fun. = 0.147, = 0.925, Ra = 0.183 Try 55:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 55:100 Peaks 99 98 49 48 46 40 40 39 39 37 34 33 32 31 29 28 27 26 25 24 R = 0.418, Min.fun. = 0.323, = 0.821, Ra = 0.278 Try 55, CC All/Weak 66.99 / 60.72, best 70.31 / 64.58, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 354.05 PSMF Peaks: 59 58 12 12 12 12 12 12 12 11 11 11 11 10 5 5 4 4 4 Try 56:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 56:40/t Peaks 99 99 43 42 38 37 29 28 28 28 26 26 22 21 20 20 19 19 16 R = 0.420, Min.fun. = 0.130, = 0.935, Ra = 0.164 Try 56:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 56:80/t Peaks 99 98 43 43 38 37 28 28 27 27 26 25 21 21 19 19 18 18 16 R = 0.424, Min.fun. = 0.131, = 0.934, Ra = 0.165 Try 56:100 Peaks 99 98 48 47 47 43 39 39 38 38 38 37 31 31 30 30 29 29 29 28 R = 0.441, Min.fun. = 0.442, = 0.752, Ra = 0.344 Try 56, CC All/Weak 65.76 / 59.71, best 70.31 / 64.58, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 328.01 PSMF Peaks: 57 56 16 15 14 14 14 14 12 12 12 12 10 10 5 5 5 4 4 Try 57:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 57:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 57:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 57:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 57:100 Peaks 99 95 49 44 43 39 39 38 37 37 35 35 30 28 26 26 26 26 25 24 R = 0.431, Min.fun. = 0.230, = 0.876, Ra = 0.226 Try 57, CC All/Weak 67.71 / 62.01, best 70.31 / 64.58, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 271.98 PSMF Peaks: 60 57 13 12 12 12 12 12 12 12 11 11 11 10 6 5 4 4 4 Try 58:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 58:40/t Peaks 99 99 43 43 37 37 29 28 27 27 26 26 22 22 20 19 18 18 16 R = 0.416, Min.fun. = 0.140, = 0.929, Ra = 0.171 Try 58:60/t Peaks 99 98 43 42 38 37 29 28 28 27 26 26 22 22 20 19 19 19 16 R = 0.413, Min.fun. = 0.120, = 0.941, Ra = 0.158 Try 58:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 58:100 Peaks 99 98 52 51 43 43 41 40 38 38 36 33 31 31 30 30 28 28 27 27 R = 0.454, Min.fun. = 0.290, = 0.840, Ra = 0.279 Try 58, CC All/Weak 65.73 / 59.80, best 70.31 / 64.58, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 233.72 PSMF Peaks: 59 58 12 12 12 12 12 12 12 11 11 11 11 10 5 5 4 4 4 Try 59:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 59:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 59:60/t Peaks 99 98 43 42 37 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.418, Min.fun. = 0.139, = 0.929, Ra = 0.174 Try 59:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 59:100 Peaks 99 99 48 47 41 40 39 37 36 36 35 34 30 29 25 25 24 24 23 22 R = 0.407, Min.fun. = 0.169, = 0.911, Ra = 0.194 Try 59, CC All/Weak 68.87 / 63.12, best 70.31 / 64.58, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 346.87 PSMF Peaks: 62 59 14 13 12 12 12 12 12 12 12 12 11 11 5 5 5 4 4 Try 60:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 60:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 60:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 60:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 60:100 Peaks 99 99 52 48 47 46 45 45 39 39 38 36 35 35 34 34 33 30 30 28 R = 0.450, Min.fun. = 0.482, = 0.728, Ra = 0.370 Try 60, CC All/Weak 65.46 / 59.38, best 70.31 / 64.58, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 379.79 PSMF Peaks: 57 52 12 12 12 12 12 11 11 11 11 11 10 10 6 6 5 5 4 Try 61:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 61:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 61:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 61:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 61:100 Peaks 99 98 47 44 44 42 42 38 37 36 35 34 33 29 29 27 26 26 25 25 R = 0.430, Min.fun. = 0.248, = 0.865, Ra = 0.230 Try 61, CC All/Weak 67.41 / 61.60, best 70.31 / 64.58, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 353.84 PSMF Peaks: 57 52 12 12 12 12 12 11 11 11 11 11 10 10 6 6 5 5 4 Try 62:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 62:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 62:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 62:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 62:100 Peaks 99 98 52 48 43 42 42 41 40 38 35 34 33 32 32 30 29 29 27 27 R = 0.465, Min.fun. = 0.386, = 0.784, Ra = 0.310 Try 62, CC All/Weak 66.76 / 61.45, best 70.31 / 64.58, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 246.46 PSMF Peaks: 59 57 12 12 12 12 12 11 11 11 11 11 11 10 5 5 4 4 4 Try 63:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 63:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 63:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 63:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 63:100 Peaks 99 96 53 51 40 39 38 36 36 34 34 33 26 26 26 25 24 22 22 21 R = 0.398, Min.fun. = 0.180, = 0.906, Ra = 0.198 Try 63, CC All/Weak 68.84 / 62.88, best 70.31 / 64.58, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 196.76 PSMF Peaks: 87 32 31 18 16 15 13 13 9 8 8 8 8 7 7 7 7 7 6 6 6 6 Try 64:20/t Peaks 99 68 68 38 28 28 28 26 24 20 19 18 18 18 18 17 17 17 17 R = 0.420, Min.fun. = 0.168, = 0.912, Ra = 0.196 Try 64:40/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 64:60/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 64:80/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 64:100 Peaks 99 72 72 41 39 36 35 32 30 30 29 28 27 27 27 26 25 24 24 23 R = 0.419, Min.fun. = 0.220, = 0.881, Ra = 0.222 Try 64, CC All/Weak 66.53 / 60.08, best 70.31 / 64.58, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 232.11 PSMF Peaks: 62 61 14 14 14 13 13 12 12 12 12 11 11 11 5 5 4 4 4 Try 65:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 65:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 65:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 65:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 65:100 Peaks 99 97 51 47 40 39 38 38 38 34 33 32 30 28 27 26 25 24 24 23 R = 0.411, Min.fun. = 0.191, = 0.899, Ra = 0.203 Try 65, CC All/Weak 68.37 / 62.48, best 70.31 / 64.58, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 332.67 PSMF Peaks: 57 56 16 15 14 14 14 14 12 12 12 12 10 10 5 5 5 4 4 Try 66:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 66:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 66:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 66:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 66:100 Peaks 99 96 50 49 39 38 38 37 36 35 34 30 29 25 24 22 22 22 22 22 R = 0.395, Min.fun. = 0.140, = 0.929, Ra = 0.170 Try 66, CC All/Weak 68.82 / 62.83, best 70.31 / 64.58, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 408.22 PSMF Peaks: 60 58 13 13 12 12 12 12 12 12 11 11 11 10 5 5 4 4 4 Try 67:20/t Peaks 99 99 43 43 38 37 29 28 27 27 26 26 22 22 20 19 18 18 16 R = 0.415, Min.fun. = 0.151, = 0.922, Ra = 0.185 Try 67:40/t Peaks 99 98 43 42 38 37 29 28 28 27 26 26 22 21 20 19 18 18 16 R = 0.421, Min.fun. = 0.130, = 0.935, Ra = 0.172 Try 67:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 67:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 67:100 Peaks 99 98 49 47 40 40 39 38 36 34 33 31 29 26 26 25 25 25 24 24 R = 0.407, Min.fun. = 0.156, = 0.919, Ra = 0.179 Try 67, CC All/Weak 69.27 / 63.75, best 70.31 / 64.58, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 240.36 PSMF Peaks: 59 58 12 12 12 12 12 12 12 11 11 11 11 10 5 5 4 4 4 Try 68:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 68:40/t Peaks 99 98 41 41 37 35 32 30 30 29 27 24 23 23 21 20 20 19 18 R = 0.432, Min.fun. = 0.203, = 0.892, Ra = 0.216 Try 68:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 68:80/t Peaks 99 98 43 43 38 36 29 27 27 27 26 26 22 22 20 19 19 18 16 R = 0.414, Min.fun. = 0.140, = 0.929, Ra = 0.172 Try 68:100 Peaks 99 98 52 50 41 40 39 38 38 35 33 31 29 28 27 26 25 24 24 23 R = 0.413, Min.fun. = 0.248, = 0.865, Ra = 0.231 Try 68, CC All/Weak 67.50 / 61.38, best 70.31 / 64.58, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 321.03 PSMF Peaks: 62 61 14 13 12 12 12 12 12 12 12 12 11 11 5 5 4 4 4 Try 69:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 69:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 69:60/t Peaks 99 98 43 42 37 37 29 29 27 27 26 26 22 22 20 20 19 18 16 R = 0.424, Min.fun. = 0.142, = 0.928, Ra = 0.179 Try 69:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 69:100 Peaks 99 93 54 46 43 38 37 36 35 35 35 29 28 28 27 26 26 25 24 24 R = 0.416, Min.fun. = 0.308, = 0.830, Ra = 0.261 Try 69, CC All/Weak 67.57 / 61.52, best 70.31 / 64.58, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 288.89 PSMF Peaks: 60 58 13 13 12 12 12 12 12 12 11 11 11 10 5 5 4 4 4 Try 70:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 70:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 70:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 70:80/t Peaks 99 99 44 43 37 37 31 28 27 27 26 25 23 21 21 19 19 19 16 R = 0.428, Min.fun. = 0.152, = 0.922, Ra = 0.185 Try 70:100 Peaks 99 98 48 48 47 46 43 42 41 38 34 33 33 33 31 30 30 30 29 27 R = 0.441, Min.fun. = 0.305, = 0.832, Ra = 0.261 Try 70, CC All/Weak 64.84 / 58.24, best 70.31 / 64.58, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 346.87 PSMF Peaks: 62 56 14 13 12 12 12 12 12 12 11 11 11 11 5 5 5 4 4 Try 71:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 71:40/t Peaks 99 98 43 42 37 37 29 28 28 27 26 26 22 22 20 20 19 19 16 R = 0.422, Min.fun. = 0.159, = 0.918, Ra = 0.194 Try 71:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 71:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 71:100 Peaks 99 98 52 49 42 41 40 40 37 36 36 35 32 31 31 30 27 26 26 26 R = 0.434, Min.fun. = 0.254, = 0.861, Ra = 0.240 Try 71, CC All/Weak 66.04 / 59.84, best 70.31 / 64.58, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 331.61 PSMF Peaks: 59 58 12 12 12 12 12 12 12 11 11 11 11 10 5 5 4 4 4 Try 72:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 72:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 72:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 72:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 72:100 Peaks 99 95 59 51 43 42 42 40 39 37 34 34 34 32 31 29 28 28 28 28 R = 0.458, Min.fun. = 0.396, = 0.778, Ra = 0.300 Try 72, CC All/Weak 65.66 / 59.84, best 70.31 / 64.58, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 204.65 PSMF Peaks: 85 32 30 12 10 10 9 9 9 8 8 8 7 7 7 7 7 7 7 7 7 6 6 Try 73:20/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 73:40/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 73:60/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 73:80/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 73:100 Peaks 99 65 63 54 43 38 38 37 35 34 34 33 31 31 29 27 27 26 24 24 R = 0.445, Min.fun. = 0.378, = 0.789, Ra = 0.307 Try 73, CC All/Weak 66.59 / 60.94, best 70.31 / 64.58, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 204.54 PSMF Peaks: 83 26 26 10 9 9 9 9 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 Try 74:20/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 74:40/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 74:60/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 74:80/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 74:100 Peaks 99 62 60 49 40 35 35 33 33 31 31 30 29 29 24 23 22 22 22 22 R = 0.414, Min.fun. = 0.289, = 0.842, Ra = 0.272 Try 74, CC All/Weak 68.27 / 62.61, best 70.31 / 64.58, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 208.95 PSMF Peaks: 77 31 31 14 12 10 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 5 5 Try 75:20/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 75:40/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 75:60/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 75:80/t Peaks 99 67 67 38 29 28 28 26 25 20 19 19 18 18 18 17 17 17 17 R = 0.423, Min.fun. = 0.174, = 0.908, Ra = 0.199 Try 75:100 Peaks 99 74 72 41 37 37 33 29 29 28 27 27 27 26 26 26 25 24 23 23 R = 0.409, Min.fun. = 0.205, = 0.890, Ra = 0.208 Try 75, CC All/Weak 68.27 / 62.28, best 70.31 / 64.58, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 205.40 PSMF Peaks: 75 25 24 9 9 9 8 8 8 8 7 7 7 7 7 7 7 7 6 6 6 6 6 6 Try 76:20/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 76:40/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 76:60/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 76:80/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 76:100 Peaks 99 66 63 53 38 37 36 36 36 35 32 31 31 31 30 27 26 26 24 24 R = 0.452, Min.fun. = 0.382, = 0.786, Ra = 0.306 Try 76, CC All/Weak 66.18 / 60.47, best 70.31 / 64.58, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 346.87 PSMF Peaks: 60 57 13 12 12 12 12 12 12 12 11 11 11 10 6 5 4 4 4 Try 77:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 77:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 77:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 77:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 77:100 Peaks 99 96 51 47 42 39 38 38 38 37 35 31 29 29 29 27 26 26 25 25 R = 0.441, Min.fun. = 0.263, = 0.856, Ra = 0.238 Try 77, CC All/Weak 67.62 / 62.16, best 70.31 / 64.58, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 294.07 PSMF Peaks: 62 61 14 14 14 13 13 12 12 12 12 11 11 11 5 5 4 4 4 Try 78:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 78:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 78:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 78:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 78:100 Peaks 99 99 50 50 47 42 41 40 39 36 35 35 35 34 30 30 30 29 29 28 R = 0.442, Min.fun. = 0.465, = 0.738, Ra = 0.347 Try 78, CC All/Weak 65.73 / 59.64, best 70.31 / 64.58, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 200.48 PSMF Peaks: 86 35 34 21 10 10 9 9 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 Try 79:20/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 79:40/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 79:60/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 79:80/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 79:100 Peaks 99 72 69 41 41 41 36 35 33 31 30 29 29 29 28 27 27 27 26 26 R = 0.449, Min.fun. = 0.372, = 0.792, Ra = 0.317 Try 79, CC All/Weak 67.63 / 62.23, best 70.31 / 64.58, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 362.86 PSMF Peaks: 57 56 13 12 12 12 12 12 12 12 11 11 11 10 5 5 4 4 4 Try 80:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 80:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 80:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 80:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 80:100 Peaks 99 98 49 48 40 39 38 37 37 35 35 34 30 28 26 26 25 24 23 23 R = 0.416, Min.fun. = 0.138, = 0.930, Ra = 0.164 Try 80, CC All/Weak 68.52 / 62.84, best 70.31 / 64.58, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 205.01 PSMF Peaks: 73 28 27 10 10 10 9 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 Try 81:20/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 81:40/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 81:60/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 81:80/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 81:100 Peaks 99 64 64 48 32 32 30 30 28 28 26 25 24 24 24 24 22 21 20 20 R = 0.358, Min.fun. = 0.093, = 0.957, Ra = 0.123 Try 81, CC All/Weak 71.64 / 66.00, best 71.64 / 66.00, best final CC 82.76 Peaklist optimization cycle 1 CC = 76.55 % BG = 0.356 for 28 atoms Peaks: 99 57 56 39 -22 -21 21 19 -18 -18 17 17 17 -16 16 15 -15 15 13 13 13 Fragments: 5 5 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 76.47 % BG = 0.450 for 43 atoms Peaks: 99 67 43 26 14 14 13 13 12 11 9 9 8 8 8 8 7 7 7 7 7 7 7 7 6 6 6 6 5 5 Fragments: 11 10 7 2 2 2 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- PSUM 317.24 PSMF Peaks: 66 57 13 13 13 12 12 12 12 12 12 12 11 11 5 4 4 4 4 Try 82:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 82:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 82:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 82:80/t Peaks 99 98 43 42 37 36 30 28 28 27 27 26 22 22 21 19 19 18 16 R = 0.423, Min.fun. = 0.157, = 0.919, Ra = 0.184 Try 82:100 Peaks 99 97 53 48 45 43 43 42 42 40 39 38 37 36 35 33 31 30 30 30 R = 0.466, Min.fun. = 0.527, = 0.702, Ra = 0.385 Try 82, CC All/Weak 65.18 / 59.56, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 201.42 PSMF Peaks: 77 27 27 13 13 11 10 9 9 8 7 7 7 7 7 7 6 6 5 5 5 5 Try 83:20/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 83:40/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 83:60/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 83:80/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 83:100 Peaks 99 70 69 41 40 40 36 30 28 28 27 27 26 26 26 25 25 25 24 24 R = 0.404, Min.fun. = 0.205, = 0.890, Ra = 0.213 Try 83, CC All/Weak 68.37 / 62.28, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 345.55 PSMF Peaks: 64 57 15 13 13 13 12 12 12 12 12 12 12 11 5 5 4 4 4 Try 84:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 84:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 84:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 84:80/t Peaks 99 98 43 42 37 37 29 28 27 27 26 26 22 22 20 19 18 18 16 R = 0.422, Min.fun. = 0.125, = 0.938, Ra = 0.169 Try 84:100 Peaks 99 96 50 47 42 41 40 40 40 39 38 35 33 32 29 29 29 27 27 26 R = 0.422, Min.fun. = 0.326, = 0.819, Ra = 0.282 Try 84, CC All/Weak 66.61 / 60.38, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 325.88 PSMF Peaks: 57 52 12 12 12 12 12 11 11 11 11 11 10 10 6 6 5 5 4 Try 85:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 85:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 85:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 85:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 85:100 Peaks 99 97 50 47 42 40 40 38 36 36 35 31 30 28 28 27 27 26 26 24 R = 0.432, Min.fun. = 0.234, = 0.873, Ra = 0.230 Try 85, CC All/Weak 67.93 / 62.28, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 290.91 PSMF Peaks: 67 60 14 13 13 13 13 13 13 12 12 12 12 11 5 4 4 4 4 Try 86:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 86:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 86:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 86:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 86:100 Peaks 99 97 51 48 41 40 36 35 35 34 33 33 28 27 26 26 23 22 22 22 R = 0.387, Min.fun. = 0.182, = 0.904, Ra = 0.196 Try 86, CC All/Weak 69.02 / 63.00, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 342.21 PSMF Peaks: 58 55 13 12 12 12 12 11 11 11 11 11 11 10 6 5 5 5 5 Try 87:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 87:40/t Peaks 99 99 44 43 37 36 29 28 28 28 27 27 22 22 20 20 19 18 17 R = 0.416, Min.fun. = 0.140, = 0.929, Ra = 0.171 Try 87:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 87:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 87:100 Peaks 99 98 51 50 48 47 46 42 39 39 39 35 35 34 33 32 32 30 29 28 R = 0.441, Min.fun. = 0.476, = 0.731, Ra = 0.360 Try 87, CC All/Weak 64.59 / 58.10, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 313.44 PSMF Peaks: 59 57 12 12 12 12 12 11 11 11 11 11 11 10 5 5 4 4 4 Try 88:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 88:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 88:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 88:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 88:100 Peaks 99 97 49 49 40 40 39 39 38 36 35 35 30 28 28 27 26 24 23 23 R = 0.417, Min.fun. = 0.257, = 0.860, Ra = 0.254 Try 88, CC All/Weak 67.31 / 61.31, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 208.95 PSMF Peaks: 77 30 29 12 12 11 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 5 5 Try 89:20/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 89:40/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 89:60/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 89:80/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 89:100 Peaks 99 72 71 41 40 39 38 31 28 28 28 27 27 27 26 26 25 25 25 24 R = 0.420, Min.fun. = 0.231, = 0.875, Ra = 0.229 Try 89, CC All/Weak 68.16 / 62.42, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 367.41 PSMF Peaks: 63 59 13 13 13 12 12 12 12 12 12 11 11 10 5 4 4 4 4 Try 90:20/t Peaks 99 98 42 42 38 36 29 28 28 27 26 26 22 22 21 19 19 19 17 R = 0.419, Min.fun. = 0.140, = 0.929, Ra = 0.173 Try 90:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 90:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 90:80/t Peaks 99 99 43 43 38 37 29 28 27 27 26 26 22 22 20 19 18 18 16 R = 0.414, Min.fun. = 0.120, = 0.941, Ra = 0.158 Try 90:100 Peaks 99 93 52 46 45 43 43 40 39 35 34 33 33 32 29 29 28 28 28 27 R = 0.457, Min.fun. = 0.379, = 0.788, Ra = 0.299 Try 90, CC All/Weak 64.85 / 58.65, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 206.38 PSMF Peaks: 75 25 24 9 9 9 8 8 8 8 7 7 7 7 7 7 7 7 6 6 6 6 6 6 Try 91:20/t Peaks 99 63 62 41 26 25 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.388, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 91:40/t Peaks 99 62 62 42 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.394, Min.fun. = 0.100, = 0.952, Ra = 0.149 Try 91:60/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 91:80/t Peaks 99 62 62 41 27 25 25 24 24 23 23 23 22 21 21 21 21 20 18 R = 0.398, Min.fun. = 0.241, = 0.869, Ra = 0.249 Try 91:100 Peaks 99 65 63 50 33 33 33 32 31 30 30 29 28 26 26 26 26 24 23 20 R = 0.397, Min.fun. = 0.252, = 0.863, Ra = 0.239 Try 91, CC All/Weak 68.71 / 62.83, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 204.79 PSMF Peaks: 87 31 31 12 12 11 8 8 7 7 7 7 7 7 6 6 6 6 6 5 5 5 5 Try 92:20/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 92:40/t Peaks 99 68 68 38 28 28 27 26 24 20 19 19 18 18 17 17 17 17 17 R = 0.419, Min.fun. = 0.167, = 0.913, Ra = 0.195 Try 92:60/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 92:80/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 92:100 Peaks 99 73 67 45 39 37 36 36 30 28 28 27 26 26 26 26 26 26 24 24 R = 0.440, Min.fun. = 0.288, = 0.841, Ra = 0.256 Try 92, CC All/Weak 67.69 / 62.17, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 353.84 PSMF Peaks: 57 52 12 12 12 12 12 11 11 11 11 11 10 10 6 6 5 5 4 Try 93:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 93:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 93:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 93:80/t Peaks 99 98 43 42 38 36 29 28 27 27 26 26 22 21 20 19 18 18 16 R = 0.417, Min.fun. = 0.156, = 0.920, Ra = 0.189 Try 93:100 Peaks 99 91 59 48 48 41 40 40 39 38 38 35 34 31 30 30 30 28 28 28 R = 0.479, Min.fun. = 0.505, = 0.714, Ra = 0.358 Try 93, CC All/Weak 64.90 / 59.24, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 195.24 PSMF Peaks: 63 31 30 12 10 9 9 9 9 8 8 8 8 8 8 8 8 8 7 7 7 7 7 Try 94:20/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 94:40/t Peaks 99 62 62 41 26 25 25 22 22 21 21 21 21 21 21 21 20 18 18 R = 0.387, Min.fun. = 0.127, = 0.937, Ra = 0.178 Try 94:60/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 94:80/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 94:100 Peaks 99 61 61 48 38 37 37 34 34 32 32 30 30 30 30 29 29 29 28 28 R = 0.444, Min.fun. = 0.464, = 0.739, Ra = 0.366 Try 94, CC All/Weak 66.44 / 60.72, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 269.62 PSMF Peaks: 60 58 14 13 13 13 12 12 12 12 12 12 12 11 6 5 5 4 4 Try 95:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 95:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 95:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 95:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 95:100 Peaks 99 99 49 48 42 41 40 38 37 36 35 34 31 30 28 28 28 27 27 26 R = 0.422, Min.fun. = 0.240, = 0.870, Ra = 0.232 Try 95, CC All/Weak 67.84 / 62.04, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 198.65 PSMF Peaks: 80 32 29 12 12 10 8 8 8 8 7 7 7 7 7 6 6 6 6 6 5 5 5 Try 96:20/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 96:40/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 96:60/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 96:80/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 96:100 Peaks 99 73 71 41 36 36 33 28 27 26 26 26 26 26 26 26 23 23 22 22 R = 0.399, Min.fun. = 0.175, = 0.908, Ra = 0.185 Try 96, CC All/Weak 69.69 / 64.06, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 210.55 PSMF Peaks: 87 32 31 18 16 15 13 13 9 8 8 8 8 7 7 7 7 7 6 6 6 6 Try 97:20/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 97:40/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 97:60/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 97:80/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 97:100 Peaks 99 73 71 43 37 37 32 30 28 28 28 27 26 25 25 24 24 24 23 22 R = 0.397, Min.fun. = 0.174, = 0.909, Ra = 0.186 Try 97, CC All/Weak 68.30 / 62.08, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 295.37 PSMF Peaks: 57 52 12 12 12 12 12 11 11 11 11 11 10 10 6 6 5 5 4 Try 98:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 98:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 98:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 98:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 21 20 19 18 18 16 R = 0.417, Min.fun. = 0.130, = 0.935, Ra = 0.165 Try 98:100 Peaks 99 96 53 47 46 42 41 41 38 37 35 35 33 32 31 31 30 29 29 28 R = 0.469, Min.fun. = 0.501, = 0.717, Ra = 0.369 Try 98, CC All/Weak 65.69 / 60.22, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 325.88 PSMF Peaks: 57 52 12 12 12 12 12 11 11 11 11 11 10 10 6 6 5 5 4 Try 99:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 99:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 99:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 99:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 99:100 Peaks 99 96 49 48 47 45 44 42 41 38 35 35 33 31 31 31 31 29 28 28 R = 0.445, Min.fun. = 0.450, = 0.747, Ra = 0.364 Try 99, CC All/Weak 66.21 / 60.38, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 334.64 PSMF Peaks: 60 56 13 13 12 12 12 12 12 12 11 11 11 10 5 5 4 4 4 Try 100:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 100:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 100:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 100:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 100:100 Peaks 99 97 47 47 47 45 40 40 40 37 37 34 33 31 31 30 30 30 29 R = 0.420, Min.fun. = 0.431, = 0.758, Ra = 0.341 Try 100, CC All/Weak 66.65 / 60.50, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 346.03 PSMF Peaks: 61 56 13 13 12 12 12 12 11 11 11 11 10 10 7 5 5 5 5 Try 101:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 101:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 101:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 101:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 101:100 Peaks 99 99 49 49 39 39 39 37 36 36 35 33 33 29 28 26 26 26 24 R = 0.408, Min.fun. = 0.220, = 0.881, Ra = 0.219 Try 101, CC All/Weak 68.00 / 62.04, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 227.36 PSMF Peaks: 71 62 13 13 13 13 13 12 12 12 12 12 11 11 6 5 5 5 5 Try 102:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 102:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 21 20 19 18 18 16 R = 0.417, Min.fun. = 0.130, = 0.935, Ra = 0.165 Try 102:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 102:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 102:100 Peaks 99 96 49 45 43 42 41 36 36 35 35 34 31 30 30 29 28 28 28 R = 0.439, Min.fun. = 0.289, = 0.841, Ra = 0.263 Try 102, CC All/Weak 67.49 / 61.93, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 206.99 PSMF Peaks: 75 29 13 11 10 8 8 7 7 7 7 7 6 6 6 6 5 5 5 5 5 5 4 Try 103:20/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 103:40/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 103:60/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 103:80/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 103:100 Peaks 99 73 70 43 39 34 33 32 28 28 28 28 27 25 24 24 24 23 23 R = 0.403, Min.fun. = 0.150, = 0.923, Ra = 0.169 Try 103, CC All/Weak 68.78 / 62.80, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 204.54 PSMF Peaks: 75 25 24 9 9 9 8 8 8 8 7 7 7 7 7 7 7 7 6 6 6 6 6 6 Try 104:20/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 104:40/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 104:60/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 104:80/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 104:100 Peaks 99 60 60 51 41 36 36 36 32 31 31 30 27 27 27 26 25 25 23 R = 0.436, Min.fun. = 0.352, = 0.805, Ra = 0.313 Try 104, CC All/Weak 67.65 / 62.16, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 200.55 PSMF Peaks: 77 30 28 13 12 12 8 8 8 8 8 8 8 7 7 6 6 6 6 6 5 5 5 Try 105:20/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 105:40/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 105:60/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 105:80/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 105:100 Peaks 99 74 68 45 38 37 37 35 28 27 26 25 25 25 24 24 24 24 23 R = 0.416, Min.fun. = 0.177, = 0.907, Ra = 0.185 Try 105, CC All/Weak 68.04 / 62.01, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 204.79 PSMF Peaks: 77 31 29 12 12 10 8 8 8 7 7 7 7 6 6 6 6 6 6 5 5 5 5 Try 106:20/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 106:40/t Peaks 99 68 67 38 29 28 28 25 24 20 19 19 18 18 18 17 17 17 17 R = 0.423, Min.fun. = 0.145, = 0.926, Ra = 0.180 Try 106:60/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 106:80/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 106:100 Peaks 99 74 70 47 47 41 40 36 35 34 34 32 32 31 31 31 30 29 29 R = 0.492, Min.fun. = 0.595, = 0.662, Ra = 0.415 Try 106, CC All/Weak 65.58 / 60.39, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 213.47 PSMF Peaks: 64 61 13 13 13 13 12 12 12 12 12 12 12 11 5 5 4 4 4 Try 107:20/t Peaks 99 98 43 42 37 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.418, Min.fun. = 0.139, = 0.929, Ra = 0.174 Try 107:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 107:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 107:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 107:100 Peaks 99 99 53 50 46 43 42 41 41 40 37 33 32 32 32 31 28 27 27 R = 0.450, Min.fun. = 0.388, = 0.783, Ra = 0.310 Try 107, CC All/Weak 65.04 / 58.81, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 346.03 PSMF Peaks: 59 54 13 13 13 12 12 12 11 11 11 10 10 10 7 5 5 5 5 Try 108:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 108:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 108:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 108:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 108:100 Peaks 99 95 50 50 47 46 45 43 40 38 37 37 37 35 35 34 34 33 33 R = 0.476, Min.fun. = 0.591, = 0.665, Ra = 0.406 Try 108, CC All/Weak 63.94 / 58.04, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 408.22 PSMF Peaks: 62 57 12 12 12 12 12 12 12 12 12 12 11 10 6 5 4 4 4 Try 109:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 109:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 109:60/t Peaks 99 99 43 43 38 37 29 28 27 27 26 26 22 22 20 19 18 18 16 R = 0.421, Min.fun. = 0.130, = 0.935, Ra = 0.172 Try 109:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 109:100 Peaks 99 99 49 48 44 41 40 37 36 36 35 34 33 32 30 30 28 28 28 R = 0.430, Min.fun. = 0.273, = 0.851, Ra = 0.253 Try 109, CC All/Weak 66.86 / 60.95, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 363.07 PSMF Peaks: 60 56 13 13 12 12 12 12 12 12 11 11 11 10 5 5 4 4 4 Try 110:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 110:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 110:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 110:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 110:100 Peaks 99 98 49 49 42 42 41 39 39 39 38 38 38 31 30 29 28 28 28 R = 0.421, Min.fun. = 0.326, = 0.820, Ra = 0.279 Try 110, CC All/Weak 66.51 / 60.32, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 332.66 PSMF Peaks: 64 61 13 13 13 13 12 12 12 12 12 12 12 11 5 4 4 4 4 Try 111:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 111:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 111:60/t Peaks 99 98 43 42 37 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.418, Min.fun. = 0.139, = 0.929, Ra = 0.174 Try 111:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 111:100 Peaks 99 97 48 47 46 42 41 41 39 37 36 33 32 32 31 28 28 27 27 R = 0.425, Min.fun. = 0.349, = 0.806, Ra = 0.301 Try 111, CC All/Weak 67.07 / 61.00, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 274.29 PSMF Peaks: 57 56 16 15 14 14 14 14 12 12 12 12 10 10 5 5 5 4 4 Try 112:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 112:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 112:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 112:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 112:100 Peaks 99 97 51 49 47 45 45 41 40 39 36 36 35 35 35 35 32 32 31 R = 0.475, Min.fun. = 0.512, = 0.710, Ra = 0.388 Try 112, CC All/Weak 65.42 / 60.05, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 384.53 PSMF Peaks: 64 61 13 13 13 13 12 12 12 12 12 12 12 11 5 5 4 4 4 Try 113:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 113:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 113:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 113:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 113:100 Peaks 99 99 50 49 48 46 45 41 40 37 36 36 35 34 34 33 32 32 31 R = 0.456, Min.fun. = 0.516, = 0.708, Ra = 0.381 Try 113, CC All/Weak 65.25 / 59.35, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 208.12 PSMF Peaks: 74 30 28 13 11 9 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 Try 114:20/t Peaks 99 68 67 37 30 30 29 25 24 22 20 20 19 19 19 18 18 17 17 R = 0.423, Min.fun. = 0.197, = 0.895, Ra = 0.211 Try 114:40/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 114:60/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 114:80/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 114:100 Peaks 99 73 71 41 41 39 36 33 31 31 30 30 30 29 28 27 26 25 25 R = 0.442, Min.fun. = 0.255, = 0.861, Ra = 0.248 Try 114, CC All/Weak 67.69 / 62.31, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 191.52 PSMF Peaks: 59 57 14 13 12 12 12 12 12 11 11 11 10 10 6 6 5 5 5 Try 115:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 115:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 115:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 115:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 115:100 Peaks 99 94 53 45 43 40 40 39 37 37 37 29 29 29 27 27 27 26 25 R = 0.454, Min.fun. = 0.325, = 0.820, Ra = 0.272 Try 115, CC All/Weak 66.67 / 61.05, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 348.24 PSMF Peaks: 62 61 14 13 12 12 12 12 12 12 12 12 11 11 5 5 4 4 4 Try 116:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 116:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 116:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 116:80/t Peaks 99 98 43 42 37 37 29 28 27 27 26 26 22 22 20 19 18 18 16 R = 0.422, Min.fun. = 0.125, = 0.938, Ra = 0.169 Try 116:100 Peaks 99 97 48 47 46 42 41 40 39 37 36 35 31 30 29 29 28 28 27 R = 0.439, Min.fun. = 0.304, = 0.832, Ra = 0.266 Try 116, CC All/Weak 67.28 / 61.61, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 341.11 PSMF Peaks: 59 57 12 12 12 12 12 11 11 11 11 11 11 10 5 5 4 4 4 Try 117:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 117:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 117:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 117:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 117:100 Peaks 99 99 49 48 41 40 39 38 37 36 36 33 33 32 26 26 26 25 25 R = 0.421, Min.fun. = 0.201, = 0.893, Ra = 0.201 Try 117, CC All/Weak 67.96 / 62.16, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 254.40 PSMF Peaks: 61 56 13 13 12 12 12 12 11 11 11 11 10 10 7 5 5 5 5 Try 118:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 118:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 118:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 118:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 118:100 Peaks 99 97 49 47 40 40 40 39 39 38 38 37 34 27 27 27 26 26 25 R = 0.409, Min.fun. = 0.374, = 0.792, Ra = 0.307 Try 118, CC All/Weak 67.39 / 61.19, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 342.21 PSMF Peaks: 59 57 12 12 12 12 12 11 11 11 11 11 11 10 5 5 4 4 4 Try 119:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 119:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 119:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 119:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 119:100 Peaks 99 95 49 45 45 43 42 40 38 37 36 34 30 30 27 27 27 27 26 R = 0.434, Min.fun. = 0.307, = 0.830, Ra = 0.275 Try 119, CC All/Weak 67.40 / 61.72, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 232.11 PSMF Peaks: 60 56 13 13 12 12 12 12 12 12 11 11 11 10 5 5 4 4 4 Try 120:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 120:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 120:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 120:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 120:100 Peaks 99 99 50 50 42 40 40 39 37 37 36 32 32 30 28 28 26 26 25 R = 0.415, Min.fun. = 0.300, = 0.835, Ra = 0.278 Try 120, CC All/Weak 67.65 / 61.78, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 404.15 PSMF Peaks: 61 59 15 15 14 14 13 13 13 13 12 12 11 10 6 5 5 5 5 Try 121:20/t Peaks 99 98 43 42 37 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.414, Min.fun. = 0.142, = 0.928, Ra = 0.181 Try 121:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 121:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 121:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 121:100 Peaks 99 97 47 46 46 44 43 41 41 40 39 37 33 31 31 31 30 29 29 R = 0.451, Min.fun. = 0.509, = 0.712, Ra = 0.386 Try 121, CC All/Weak 65.44 / 59.65, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 205.30 PSMF Peaks: 75 25 24 9 9 9 8 8 8 8 7 7 7 7 7 7 7 7 6 6 6 6 6 6 Try 122:20/t Peaks 99 62 62 41 26 26 24 23 22 22 21 21 21 21 21 20 19 19 18 R = 0.388, Min.fun. = 0.156, = 0.920, Ra = 0.190 Try 122:40/t Peaks 99 62 62 41 26 25 24 22 21 21 21 21 20 20 20 20 20 18 17 R = 0.389, Min.fun. = 0.133, = 0.933, Ra = 0.174 Try 122:60/t Peaks 99 62 62 41 26 25 24 22 21 21 21 20 20 20 20 20 19 18 18 R = 0.388, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 122:80/t Peaks 99 62 62 41 26 26 24 22 21 21 21 21 21 20 20 20 19 18 18 R = 0.392, Min.fun. = 0.094, = 0.956, Ra = 0.145 Try 122:100 Peaks 99 64 62 50 35 34 32 32 31 30 29 29 29 27 26 25 24 24 24 R = 0.423, Min.fun. = 0.251, = 0.864, Ra = 0.251 Try 122, CC All/Weak 68.48 / 63.01, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 259.42 PSMF Peaks: 57 52 12 12 12 12 12 11 11 11 11 11 10 10 6 6 5 5 4 Try 123:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 123:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 123:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 123:80/t Peaks 99 98 43 42 37 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.418, Min.fun. = 0.139, = 0.929, Ra = 0.174 Try 123:100 Peaks 99 96 49 47 43 42 40 39 38 37 36 36 34 31 30 29 29 28 27 R = 0.440, Min.fun. = 0.362, = 0.798, Ra = 0.300 Try 123, CC All/Weak 66.65 / 60.96, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 208.37 PSMF Peaks: 63 62 14 14 14 13 13 13 12 12 12 12 12 11 7 5 5 4 4 Try 124:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 124:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 124:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 124:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 124:100 Peaks 99 96 53 49 45 42 42 42 41 39 39 34 34 30 30 29 29 28 28 R = 0.479, Min.fun. = 0.420, = 0.764, Ra = 0.341 Try 124, CC All/Weak 64.25 / 58.44, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 321.75 PSMF Peaks: 65 56 13 13 13 12 12 12 12 12 12 11 11 11 5 5 4 4 4 Try 125:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 125:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 125:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 125:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 125:100 Peaks 99 96 51 47 43 41 39 39 38 38 36 31 30 29 29 28 27 27 26 R = 0.448, Min.fun. = 0.291, = 0.840, Ra = 0.258 Try 125, CC All/Weak 67.21 / 61.65, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 323.99 PSMF Peaks: 62 61 14 14 14 13 13 12 12 12 12 11 11 11 5 5 4 4 4 Try 126:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 126:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 126:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 126:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 126:100 Peaks 99 96 55 52 51 48 46 45 44 40 38 37 37 37 35 35 34 34 34 R = 0.462, Min.fun. = 0.662, = 0.623, Ra = 0.435 Try 126, CC All/Weak 64.10 / 58.02, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 379.79 PSMF Peaks: 57 56 12 12 12 12 12 12 11 11 11 11 11 10 6 5 5 4 4 Try 127:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 127:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 127:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 127:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 127:100 Peaks 99 99 49 49 49 47 47 40 39 38 37 33 33 33 32 31 30 30 29 R = 0.464, Min.fun. = 0.468, = 0.736, Ra = 0.369 Try 127, CC All/Weak 66.33 / 60.92, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 279.66 PSMF Peaks: 63 62 15 15 14 13 13 13 13 13 12 12 11 11 7 5 5 5 5 Try 128:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 128:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 128:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 128:80/t Peaks 99 99 43 42 37 37 30 28 28 28 27 26 22 22 20 19 19 19 16 R = 0.424, Min.fun. = 0.138, = 0.930, Ra = 0.180 Try 128:100 Peaks 99 98 52 49 42 41 41 41 38 38 36 34 31 30 30 29 29 29 28 R = 0.431, Min.fun. = 0.238, = 0.871, Ra = 0.223 Try 128, CC All/Weak 66.79 / 60.72, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 296.92 PSMF Peaks: 62 59 14 13 12 12 12 12 12 12 12 12 11 11 5 5 5 4 4 Try 129:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 129:40/t Peaks 99 98 43 42 38 37 28 28 28 27 26 25 22 22 20 20 19 19 17 R = 0.417, Min.fun. = 0.140, = 0.929, Ra = 0.179 Try 129:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 129:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 129:100 Peaks 99 96 51 48 42 40 40 40 40 38 36 33 30 28 28 27 26 26 25 R = 0.443, Min.fun. = 0.282, = 0.845, Ra = 0.261 Try 129, CC All/Weak 67.21 / 61.71, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 309.82 PSMF Peaks: 60 56 13 13 12 12 12 12 12 12 11 11 11 10 5 5 4 4 4 Try 130:20/t Peaks 99 98 43 42 37 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.418, Min.fun. = 0.139, = 0.929, Ra = 0.174 Try 130:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 130:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 130:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 130:100 Peaks 99 99 49 48 41 41 39 35 35 35 35 34 29 25 25 25 24 24 24 R = 0.386, Min.fun. = 0.220, = 0.882, Ra = 0.222 Try 130, CC All/Weak 68.35 / 62.02, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 197.08 PSMF Peaks: 77 27 27 13 13 11 10 9 9 8 7 7 7 7 7 7 6 6 5 5 5 5 Try 131:20/t Peaks 99 68 67 38 29 28 28 25 24 20 19 19 18 18 18 17 17 17 17 R = 0.423, Min.fun. = 0.145, = 0.926, Ra = 0.180 Try 131:40/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 131:60/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 131:80/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 131:100 Peaks 99 71 68 43 40 40 36 31 30 28 28 28 27 27 27 26 26 26 25 R = 0.435, Min.fun. = 0.235, = 0.873, Ra = 0.227 Try 131, CC All/Weak 67.66 / 61.96, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 353.84 PSMF Peaks: 57 56 12 12 12 12 12 12 11 11 11 11 11 10 6 5 5 4 4 Try 132:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 132:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 132:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 132:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 132:100 Peaks 99 97 50 48 41 39 38 35 34 33 33 29 26 26 25 25 25 24 24 R = 0.400, Min.fun. = 0.157, = 0.919, Ra = 0.175 Try 132, CC All/Weak 68.63 / 62.59, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 207.73 PSMF Peaks: 76 31 31 18 15 14 13 13 9 8 8 8 8 7 7 7 7 7 7 7 7 6 Try 133:20/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 133:40/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 133:60/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 133:80/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 133:100 Peaks 99 72 70 43 41 38 36 31 30 30 29 29 28 27 26 26 25 25 24 R = 0.422, Min.fun. = 0.241, = 0.869, Ra = 0.231 Try 133, CC All/Weak 67.47 / 61.45, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 282.49 PSMF Peaks: 62 59 13 13 13 13 12 12 12 12 12 12 12 11 6 4 4 4 4 Try 134:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 134:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 134:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 134:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 134:100 Peaks 99 96 50 48 43 43 43 40 40 40 39 38 37 36 35 33 32 30 30 R = 0.469, Min.fun. = 0.540, = 0.694, Ra = 0.400 Try 134, CC All/Weak 65.56 / 59.97, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 248.17 PSMF Peaks: 61 56 13 13 12 12 12 12 11 11 11 11 10 10 7 5 5 5 5 Try 135:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 135:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 135:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 135:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 135:100 Peaks 99 96 52 50 50 48 45 42 42 42 41 41 40 37 37 36 34 33 32 R = 0.478, Min.fun. = 0.657, = 0.625, Ra = 0.436 Try 135, CC All/Weak 64.51 / 58.89, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 196.48 PSMF Peaks: 73 25 24 9 9 8 8 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 Try 136:20/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 136:40/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 136:60/t Peaks 99 63 62 41 26 26 24 23 22 21 21 20 20 20 20 20 19 19 18 R = 0.392, Min.fun. = 0.135, = 0.932, Ra = 0.180 Try 136:80/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 136:100 Peaks 99 64 63 48 33 33 31 31 31 30 30 29 28 27 27 26 26 23 22 R = 0.386, Min.fun. = 0.230, = 0.876, Ra = 0.233 Try 136, CC All/Weak 69.33 / 63.44, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 387.59 PSMF Peaks: 62 57 12 12 12 12 12 12 12 12 12 12 11 10 6 5 4 4 4 Try 137:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 137:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 137:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.415, Min.fun. = 0.151, = 0.922, Ra = 0.185 Try 137:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 137:100 Peaks 99 97 50 47 45 42 41 37 35 35 35 34 34 34 33 31 27 27 26 R = 0.449, Min.fun. = 0.328, = 0.818, Ra = 0.291 Try 137, CC All/Weak 66.81 / 61.11, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 346.03 PSMF Peaks: 60 59 14 13 13 12 12 12 12 12 11 11 10 10 8 5 5 5 5 Try 138:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 138:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 138:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 138:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 138:100 Peaks 99 98 48 46 44 41 40 39 38 38 38 38 36 35 34 30 29 29 28 R = 0.441, Min.fun. = 0.286, = 0.842, Ra = 0.264 Try 138, CC All/Weak 65.82 / 59.81, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 270.52 PSMF Peaks: 61 57 14 14 14 13 12 12 12 12 12 11 11 10 6 5 5 5 5 Try 139:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 139:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 139:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 139:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 139:100 Peaks 99 98 48 47 41 41 40 40 40 34 33 32 32 29 28 28 26 25 25 R = 0.417, Min.fun. = 0.217, = 0.883, Ra = 0.218 Try 139, CC All/Weak 67.90 / 62.02, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 204.54 PSMF Peaks: 75 25 24 9 9 9 8 8 8 8 7 7 7 7 7 7 7 7 6 6 6 6 6 6 Try 140:20/t Peaks 99 62 62 41 27 25 24 22 21 21 21 21 20 20 20 20 20 18 18 R = 0.388, Min.fun. = 0.115, = 0.944, Ra = 0.164 Try 140:40/t Peaks 99 62 62 41 26 25 24 23 22 21 21 20 20 20 20 20 19 19 17 R = 0.384, Min.fun. = 0.147, = 0.925, Ra = 0.187 Try 140:60/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 140:80/t Peaks 99 62 62 41 26 26 25 22 22 21 21 21 21 20 20 20 20 18 18 R = 0.393, Min.fun. = 0.125, = 0.938, Ra = 0.182 Try 140:100 Peaks 99 64 62 50 36 35 33 31 31 29 28 27 27 26 25 25 24 24 24 R = 0.387, Min.fun. = 0.219, = 0.883, Ra = 0.217 Try 140, CC All/Weak 69.43 / 63.67, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 215.40 PSMF Peaks: 57 56 16 15 14 14 14 14 12 12 12 12 10 10 5 5 5 4 4 Try 141:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 141:40/t Peaks 99 98 43 43 38 36 29 28 27 27 26 25 23 22 20 19 19 19 16 R = 0.417, Min.fun. = 0.141, = 0.928, Ra = 0.164 Try 141:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.415, Min.fun. = 0.151, = 0.922, Ra = 0.185 Try 141:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 141:100 Peaks 99 99 48 48 41 41 41 38 37 36 35 35 30 27 27 26 26 26 25 R = 0.411, Min.fun. = 0.215, = 0.885, Ra = 0.214 Try 141, CC All/Weak 68.71 / 63.01, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 268.24 PSMF Peaks: 61 56 13 13 12 12 12 12 11 11 11 11 10 10 7 5 5 5 5 Try 142:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 142:40/t Peaks 99 99 43 42 36 36 30 30 28 28 28 28 22 22 22 21 19 19 18 R = 0.425, Min.fun. = 0.149, = 0.924, Ra = 0.174 Try 142:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 142:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 142:100 Peaks 99 98 51 50 43 42 41 40 38 37 35 35 34 34 32 31 29 28 28 R = 0.456, Min.fun. = 0.322, = 0.822, Ra = 0.284 Try 142, CC All/Weak 66.75 / 61.21, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 221.27 PSMF Peaks: 64 57 15 13 13 13 12 12 12 12 12 12 12 11 5 5 4 4 4 Try 143:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 143:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 143:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 143:80/t Peaks 99 98 43 42 37 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.418, Min.fun. = 0.139, = 0.929, Ra = 0.174 Try 143:100 Peaks 99 97 47 45 42 41 37 36 36 34 32 30 28 26 25 25 25 24 23 R = 0.394, Min.fun. = 0.185, = 0.902, Ra = 0.198 Try 143, CC All/Weak 69.76 / 64.06, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 362.86 PSMF Peaks: 60 58 14 13 13 13 12 12 12 12 12 12 12 11 6 5 5 4 4 Try 144:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 144:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 144:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 144:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.415, Min.fun. = 0.151, = 0.922, Ra = 0.185 Try 144:100 Peaks 99 98 49 49 40 39 38 35 35 34 34 32 29 27 27 25 24 24 23 R = 0.386, Min.fun. = 0.173, = 0.909, Ra = 0.191 Try 144, CC All/Weak 69.17 / 63.15, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 250.81 PSMF Peaks: 61 56 13 13 12 12 12 12 11 11 11 11 10 10 7 5 5 5 5 Try 145:20/t Peaks 99 98 43 42 38 37 28 28 27 27 26 26 21 21 20 20 18 18 16 R = 0.418, Min.fun. = 0.143, = 0.927, Ra = 0.173 Try 145:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 145:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 145:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 145:100 Peaks 99 99 51 50 48 44 43 39 39 37 36 34 33 31 30 30 30 29 27 R = 0.445, Min.fun. = 0.353, = 0.803, Ra = 0.296 Try 145, CC All/Weak 66.28 / 60.37, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 352.67 PSMF Peaks: 60 59 14 13 13 12 12 12 12 12 11 11 10 10 8 5 5 5 5 Try 146:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 146:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 146:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 146:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 146:100 Peaks 99 99 50 50 40 40 35 35 34 34 33 31 25 25 24 23 22 22 22 R = 0.381, Min.fun. = 0.100, = 0.952, Ra = 0.131 Try 146, CC All/Weak 70.00 / 64.10, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 404.15 PSMF Peaks: 62 56 14 13 12 12 12 12 12 12 11 11 11 11 5 5 5 4 4 Try 147:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 147:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 147:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 147:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 147:100 Peaks 99 98 48 47 40 40 37 34 34 34 34 33 26 25 25 24 24 23 23 R = 0.390, Min.fun. = 0.133, = 0.933, Ra = 0.165 Try 147, CC All/Weak 70.06 / 64.41, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 346.87 PSMF Peaks: 62 59 14 13 12 12 12 12 12 12 12 12 11 11 5 5 5 4 4 Try 148:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 148:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 148:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 148:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 148:100 Peaks 99 98 49 48 46 46 42 42 40 40 36 35 35 35 35 33 33 29 29 R = 0.456, Min.fun. = 0.497, = 0.719, Ra = 0.375 Try 148, CC All/Weak 65.81 / 60.07, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 205.01 PSMF Peaks: 73 28 27 10 10 10 9 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 Try 149:20/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 149:40/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 149:60/t Peaks 99 63 62 41 26 26 24 22 21 21 21 20 20 20 20 20 20 18 18 R = 0.388, Min.fun. = 0.112, = 0.945, Ra = 0.164 Try 149:80/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 149:100 Peaks 99 62 61 50 36 34 34 31 31 30 30 28 27 25 25 23 22 22 22 R = 0.405, Min.fun. = 0.270, = 0.852, Ra = 0.258 Try 149, CC All/Weak 69.49 / 64.07, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 270.96 PSMF Peaks: 62 61 14 14 14 13 13 12 12 12 12 11 11 11 5 5 4 4 4 Try 150:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 150:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 150:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 150:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 150:100 Peaks 99 98 46 46 42 42 42 42 40 36 35 33 32 30 28 28 28 27 26 R = 0.426, Min.fun. = 0.307, = 0.831, Ra = 0.275 Try 150, CC All/Weak 66.88 / 60.92, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 215.37 PSMF Peaks: 65 56 13 13 13 12 12 12 12 12 12 11 11 11 5 5 4 4 4 Try 151:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 151:40/t Peaks 99 98 43 42 37 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.418, Min.fun. = 0.139, = 0.929, Ra = 0.174 Try 151:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 151:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 151:100 Peaks 99 98 49 49 42 41 38 37 37 37 35 33 30 27 27 26 25 24 24 R = 0.433, Min.fun. = 0.216, = 0.884, Ra = 0.223 Try 151, CC All/Weak 67.57 / 61.85, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 404.15 PSMF Peaks: 57 56 12 12 12 12 12 12 11 11 11 11 11 10 6 5 5 4 4 Try 152:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 152:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 152:60/t Peaks 99 98 43 43 38 36 29 27 27 27 26 26 22 22 20 19 19 18 16 R = 0.414, Min.fun. = 0.140, = 0.929, Ra = 0.172 Try 152:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 152:100 Peaks 99 98 48 47 44 43 43 41 40 40 40 39 38 37 36 35 33 32 31 R = 0.463, Min.fun. = 0.508, = 0.713, Ra = 0.370 Try 152, CC All/Weak 66.04 / 60.47, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 226.06 PSMF Peaks: 62 61 14 14 14 13 13 12 12 12 12 11 11 11 5 5 4 4 4 Try 153:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 153:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 153:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 153:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 153:100 Peaks 99 98 49 48 44 41 39 39 39 38 37 35 31 29 28 27 26 25 25 R = 0.428, Min.fun. = 0.224, = 0.879, Ra = 0.230 Try 153, CC All/Weak 66.89 / 60.77, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 348.24 PSMF Peaks: 62 61 14 13 12 12 12 12 12 12 12 12 11 11 5 5 4 4 4 Try 154:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 154:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 154:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 154:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 154:100 Peaks 99 99 49 48 42 40 40 39 38 37 37 34 32 30 29 27 27 26 25 R = 0.409, Min.fun. = 0.217, = 0.884, Ra = 0.214 Try 154, CC All/Weak 68.13 / 62.19, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 342.21 PSMF Peaks: 61 56 13 13 12 12 12 12 11 11 11 11 10 10 7 5 5 5 5 Try 155:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 155:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 155:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 155:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 155:100 Peaks 99 98 48 47 41 39 36 34 34 33 33 30 27 25 25 23 23 22 22 R = 0.380, Min.fun. = 0.078, = 0.965, Ra = 0.116 Try 155, CC All/Weak 70.55 / 64.81, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 213.09 PSMF Peaks: 57 56 15 14 13 13 12 12 12 12 12 11 11 10 7 7 6 6 5 Try 156:20/t Peaks 99 99 43 43 37 36 29 29 27 27 27 26 22 22 21 20 19 18 16 R = 0.418, Min.fun. = 0.141, = 0.928, Ra = 0.171 Try 156:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 156:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 156:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 156:100 Peaks 99 99 48 46 42 41 40 38 38 35 35 32 32 30 30 28 28 25 24 R = 0.407, Min.fun. = 0.201, = 0.893, Ra = 0.221 Try 156, CC All/Weak 68.93 / 63.31, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 341.11 PSMF Peaks: 62 59 14 13 12 12 12 12 12 12 12 12 11 11 5 5 5 4 4 Try 157:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 157:40/t Peaks 99 98 43 43 38 36 29 27 27 27 26 26 22 22 20 19 19 18 16 R = 0.414, Min.fun. = 0.140, = 0.929, Ra = 0.172 Try 157:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 157:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 157:100 Peaks 99 96 49 48 46 44 42 41 40 37 36 35 35 33 30 30 30 29 29 R = 0.430, Min.fun. = 0.448, = 0.749, Ra = 0.353 Try 157, CC All/Weak 66.02 / 59.79, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 207.11 PSMF Peaks: 85 32 28 11 10 9 9 9 8 8 8 8 8 7 7 7 7 7 7 7 6 6 6 Try 158:20/t Peaks 99 63 62 42 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.394, Min.fun. = 0.111, = 0.946, Ra = 0.169 Try 158:40/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 158:60/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 158:80/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 158:100 Peaks 99 64 64 47 33 31 31 31 30 29 28 28 27 27 27 26 25 24 24 R = 0.385, Min.fun. = 0.213, = 0.886, Ra = 0.219 Try 158, CC All/Weak 69.39 / 63.52, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 288.45 PSMF Peaks: 62 56 14 13 12 12 12 12 12 12 11 11 11 11 5 5 5 4 4 Try 159:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 159:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 159:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 159:80/t Peaks 99 98 43 42 37 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.418, Min.fun. = 0.139, = 0.929, Ra = 0.174 Try 159:100 Peaks 99 96 52 50 44 44 43 43 43 42 41 40 38 37 35 34 33 32 32 R = 0.482, Min.fun. = 0.634, = 0.639, Ra = 0.430 Try 159, CC All/Weak 63.39 / 57.44, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 294.07 PSMF Peaks: 60 58 14 13 13 13 12 12 12 12 12 12 12 11 6 5 5 4 4 Try 160:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 160:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 160:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 160:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 160:100 Peaks 99 99 48 48 45 40 40 40 39 39 36 35 33 30 29 28 28 27 27 R = 0.424, Min.fun. = 0.301, = 0.835, Ra = 0.269 Try 160, CC All/Weak 67.38 / 61.43, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 208.49 PSMF Peaks: 81 28 28 15 12 10 9 8 8 7 7 7 7 6 6 6 6 6 6 6 5 5 5 Try 161:20/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 161:40/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 161:60/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 161:80/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 161:100 Peaks 99 72 72 40 39 38 35 35 33 31 31 31 30 29 27 27 27 27 26 R = 0.429, Min.fun. = 0.319, = 0.824, Ra = 0.281 Try 161, CC All/Weak 66.01 / 59.65, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 321.61 PSMF Peaks: 62 59 17 16 15 15 14 13 13 12 12 12 11 10 5 5 5 5 4 Try 162:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 162:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 162:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 162:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 162:100 Peaks 99 98 50 49 45 41 40 40 39 37 36 36 34 31 30 29 28 27 27 R = 0.420, Min.fun. = 0.285, = 0.844, Ra = 0.256 Try 162, CC All/Weak 66.70 / 60.49, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 257.86 PSMF Peaks: 60 59 14 13 13 12 12 12 12 12 11 11 10 10 8 5 5 5 5 Try 163:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 163:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 163:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 163:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 163:100 Peaks 99 99 49 48 44 43 42 42 41 40 39 39 34 33 31 31 30 29 29 R = 0.455, Min.fun. = 0.363, = 0.798, Ra = 0.314 Try 163, CC All/Weak 65.41 / 59.51, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 195.14 PSMF Peaks: 77 27 26 10 10 9 9 9 9 9 8 8 8 7 7 7 7 7 7 7 7 6 6 Try 164:20/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 164:40/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 164:60/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 164:80/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 164:100 Peaks 99 66 62 50 35 33 30 29 29 29 27 27 25 25 24 24 22 21 20 R = 0.372, Min.fun. = 0.163, = 0.915, Ra = 0.184 Try 164, CC All/Weak 70.19 / 64.38, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 208.14 PSMF Peaks: 81 28 28 15 12 10 9 8 8 7 7 7 7 6 6 6 6 6 6 6 5 5 5 Try 165:20/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 165:40/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 165:60/t Peaks 99 68 68 38 29 28 28 26 24 20 19 19 19 18 18 18 17 17 17 R = 0.420, Min.fun. = 0.182, = 0.904, Ra = 0.203 Try 165:80/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 165:100 Peaks 99 71 69 49 41 39 38 38 36 33 33 32 31 29 28 28 28 27 27 R = 0.447, Min.fun. = 0.412, = 0.769, Ra = 0.343 Try 165, CC All/Weak 66.35 / 60.61, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 367.41 PSMF Peaks: 60 56 13 13 12 12 12 12 12 12 11 11 11 10 5 5 4 4 4 Try 166:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 166:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 166:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 166:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 166:100 Peaks 99 96 52 48 45 43 42 41 41 39 34 31 29 29 29 27 27 27 26 R = 0.453, Min.fun. = 0.299, = 0.835, Ra = 0.262 Try 166, CC All/Weak 65.74 / 59.78, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 206.05 PSMF Peaks: 74 30 28 13 11 9 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 Try 167:20/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 167:40/t Peaks 99 68 67 38 28 28 28 25 24 20 19 19 19 18 18 17 17 17 17 R = 0.420, Min.fun. = 0.168, = 0.912, Ra = 0.194 Try 167:60/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 167:80/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 167:100 Peaks 99 72 70 41 40 39 36 31 31 30 29 28 27 26 25 25 25 25 24 R = 0.436, Min.fun. = 0.331, = 0.816, Ra = 0.288 Try 167, CC All/Weak 67.76 / 62.21, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 269.62 PSMF Peaks: 59 59 16 15 14 13 13 13 13 12 12 12 11 11 5 5 5 5 4 Try 168:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 168:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 168:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 168:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 168:100 Peaks 99 93 58 49 46 46 42 41 40 39 39 36 35 33 33 32 31 31 30 R = 0.467, Min.fun. = 0.542, = 0.694, Ra = 0.370 Try 168, CC All/Weak 65.26 / 59.67, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 200.90 PSMF Peaks: 61 53 13 13 12 12 12 12 12 12 11 11 11 10 5 5 5 5 4 Try 169:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 169:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 169:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 169:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 169:100 Peaks 99 98 48 46 44 42 40 39 39 38 35 35 33 31 30 28 28 28 27 R = 0.431, Min.fun. = 0.352, = 0.804, Ra = 0.306 Try 169, CC All/Weak 67.75 / 62.26, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 233.72 PSMF Peaks: 59 57 14 13 12 12 12 12 12 11 11 11 10 10 6 6 5 5 5 Try 170:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 170:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 170:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 170:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 170:100 Peaks 99 99 49 49 41 41 40 37 36 36 35 35 28 27 27 25 25 25 23 R = 0.404, Min.fun. = 0.191, = 0.899, Ra = 0.197 Try 170, CC All/Weak 68.71 / 62.83, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 386.84 PSMF Peaks: 59 59 16 15 14 13 13 13 13 12 12 12 11 11 5 5 5 5 4 Try 171:20/t Peaks 99 98 43 42 38 37 29 28 28 27 26 26 22 22 20 19 18 18 16 R = 0.423, Min.fun. = 0.140, = 0.929, Ra = 0.180 Try 171:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 171:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 171:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 171:100 Peaks 99 97 53 52 41 40 39 36 35 33 33 31 29 27 24 24 23 23 22 R = 0.401, Min.fun. = 0.184, = 0.903, Ra = 0.200 Try 171, CC All/Weak 67.75 / 61.47, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 289.03 PSMF Peaks: 60 56 13 13 12 12 12 12 12 12 11 11 11 10 5 5 4 4 4 Try 172:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 172:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 172:60/t Peaks 99 98 43 42 38 37 28 28 27 27 26 26 21 21 20 19 18 18 16 R = 0.420, Min.fun. = 0.130, = 0.935, Ra = 0.165 Try 172:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 172:100 Peaks 99 98 49 48 41 40 35 35 35 34 34 33 26 25 25 25 24 23 22 R = 0.388, Min.fun. = 0.132, = 0.933, Ra = 0.162 Try 172, CC All/Weak 69.40 / 63.47, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 268.48 PSMF Peaks: 63 52 13 13 13 12 12 12 12 11 11 11 11 10 5 5 4 4 4 Try 173:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 173:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 173:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 173:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 173:100 Peaks 99 94 50 47 44 43 42 42 38 35 34 34 33 31 31 30 29 28 28 R = 0.451, Min.fun. = 0.446, = 0.749, Ra = 0.340 Try 173, CC All/Weak 65.05 / 58.89, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 384.53 PSMF Peaks: 57 56 12 12 12 12 12 12 11 11 11 11 11 10 6 5 5 4 4 Try 174:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 174:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 174:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 174:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 174:100 Peaks 99 90 57 48 47 43 40 38 37 37 34 32 32 31 30 30 29 29 29 R = 0.468, Min.fun. = 0.508, = 0.713, Ra = 0.364 Try 174, CC All/Weak 64.47 / 58.60, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 341.11 PSMF Peaks: 62 59 14 13 12 12 12 12 12 12 12 12 11 11 5 5 5 4 4 Try 175:20/t Peaks 99 98 43 42 37 37 29 28 27 27 26 26 22 22 20 19 18 18 16 R = 0.422, Min.fun. = 0.125, = 0.938, Ra = 0.169 Try 175:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 175:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 175:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 175:100 Peaks 99 96 49 46 41 38 36 36 36 35 32 32 28 26 26 25 25 25 24 R = 0.395, Min.fun. = 0.153, = 0.921, Ra = 0.175 Try 175, CC All/Weak 68.67 / 62.51, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 204.79 PSMF Peaks: 83 26 26 10 9 9 9 9 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 Try 176:20/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 176:40/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 176:60/t Peaks 99 62 62 41 26 25 25 23 22 22 22 21 21 20 20 20 19 19 18 R = 0.393, Min.fun. = 0.122, = 0.940, Ra = 0.173 Try 176:80/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 176:100 Peaks 99 64 63 49 32 31 30 28 28 26 25 25 25 25 25 23 23 22 21 R = 0.355, Min.fun. = 0.127, = 0.937, Ra = 0.153 Try 176, CC All/Weak 71.58 / 65.91, best 71.64 / 66.00, best final CC 82.76 Peaklist optimization cycle 1 CC = 76.71 % BG = 0.341 for 28 atoms Peaks: 99 57 56 39 -22 -21 21 -19 19 17 -17 -17 16 -16 15 15 15 15 14 12 12 Fragments: 5 4 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 76.20 % BG = 0.445 for 43 atoms Peaks: 99 67 43 26 14 13 13 12 12 9 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 6 6 6 5 5 Fragments: 11 8 7 2 2 2 2 1 1 1 1 1 1 1 1 1 ----------------------------------------------------------------------------- PSUM 384.53 PSMF Peaks: 64 61 13 13 13 13 12 12 12 12 12 12 12 11 5 5 4 4 4 Try 177:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 177:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 177:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 177:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 177:100 Peaks 99 95 53 48 45 41 41 37 36 36 36 31 31 28 28 27 27 26 26 R = 0.443, Min.fun. = 0.289, = 0.841, Ra = 0.254 Try 177, CC All/Weak 66.28 / 60.31, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 404.15 PSMF Peaks: 62 61 14 13 12 12 12 12 12 12 12 12 11 11 5 5 4 4 4 Try 178:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 178:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 178:60/t Peaks 99 98 43 43 38 36 29 28 27 27 27 26 22 22 20 19 19 18 17 R = 0.412, Min.fun. = 0.132, = 0.933, Ra = 0.169 Try 178:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 178:100 Peaks 99 95 57 52 41 37 37 36 35 33 32 28 27 26 26 25 23 23 23 R = 0.423, Min.fun. = 0.214, = 0.886, Ra = 0.215 Try 178, CC All/Weak 68.26 / 62.55, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 342.21 PSMF Peaks: 61 56 13 13 12 12 12 12 11 11 11 11 10 10 7 5 5 5 5 Try 179:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 179:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 179:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 179:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 179:100 Peaks 99 98 48 48 46 40 39 39 37 36 35 35 35 34 32 31 31 28 27 R = 0.435, Min.fun. = 0.284, = 0.844, Ra = 0.261 Try 179, CC All/Weak 66.66 / 60.61, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 242.49 PSMF Peaks: 59 58 12 12 12 12 12 12 12 11 11 11 11 10 5 5 4 4 4 Try 180:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 180:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 180:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 180:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 180:100 Peaks 99 96 49 47 47 47 47 40 40 40 38 35 35 35 35 32 32 32 31 R = 0.471, Min.fun. = 0.469, = 0.736, Ra = 0.372 Try 180, CC All/Weak 65.26 / 59.48, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 286.58 PSMF Peaks: 59 57 14 13 12 12 12 12 12 11 11 11 10 10 6 6 5 5 5 Try 181:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 181:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 181:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 181:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 181:100 Peaks 99 97 50 47 41 38 37 36 35 35 35 33 26 26 24 24 23 23 23 R = 0.387, Min.fun. = 0.168, = 0.912, Ra = 0.187 Try 181, CC All/Weak 68.87 / 62.65, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 404.15 PSMF Peaks: 57 56 16 15 14 14 14 14 12 12 12 12 10 10 5 5 5 4 4 Try 182:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 182:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 182:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 182:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 182:100 Peaks 99 97 50 49 41 40 38 37 36 36 36 34 30 30 29 27 27 26 24 R = 0.415, Min.fun. = 0.206, = 0.890, Ra = 0.210 Try 182, CC All/Weak 68.24 / 62.59, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 236.67 PSMF Peaks: 62 59 17 16 15 15 14 13 13 12 12 12 11 10 5 5 5 5 4 Try 183:20/t Peaks 99 98 43 42 38 37 29 28 28 27 26 26 22 22 20 19 19 19 16 R = 0.413, Min.fun. = 0.120, = 0.941, Ra = 0.158 Try 183:40/t Peaks 99 98 43 42 38 38 28 28 27 27 26 26 22 21 20 20 19 18 16 R = 0.421, Min.fun. = 0.119, = 0.941, Ra = 0.161 Try 183:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 183:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 183:100 Peaks 99 97 59 56 47 45 42 41 41 39 39 34 31 31 30 30 30 29 29 R = 0.494, Min.fun. = 0.472, = 0.734, Ra = 0.349 Try 183, CC All/Weak 65.78 / 60.82, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 233.72 PSMF Peaks: 59 57 14 13 12 12 12 12 12 11 11 11 10 10 6 6 5 5 5 Try 184:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 184:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 184:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 184:80/t Peaks 99 98 43 42 37 36 30 29 27 27 27 27 22 21 21 21 20 19 17 R = 0.421, Min.fun. = 0.166, = 0.914, Ra = 0.205 Try 184:100 Peaks 99 94 52 46 44 43 43 41 40 39 38 35 35 34 33 31 31 31 30 R = 0.460, Min.fun. = 0.451, = 0.746, Ra = 0.351 Try 184, CC All/Weak 65.55 / 59.95, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 198.80 PSMF Peaks: 77 29 26 13 12 11 9 9 8 7 7 7 7 7 6 6 6 6 5 5 5 5 5 Try 185:20/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 185:40/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 185:60/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 185:80/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 185:100 Peaks 99 72 70 43 42 41 34 32 31 31 31 30 29 27 27 27 26 26 25 R = 0.436, Min.fun. = 0.288, = 0.842, Ra = 0.265 Try 185, CC All/Weak 67.20 / 61.45, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 408.22 PSMF Peaks: 61 59 13 12 12 12 12 12 12 12 11 11 11 10 5 4 4 4 4 Try 186:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 186:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 186:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 186:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 186:100 Peaks 99 97 51 47 43 42 41 41 40 37 34 32 32 32 31 30 30 29 29 R = 0.455, Min.fun. = 0.328, = 0.819, Ra = 0.290 Try 186, CC All/Weak 66.97 / 61.66, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 346.87 PSMF Peaks: 62 59 14 13 12 12 12 12 12 12 12 12 11 11 5 5 5 4 4 Try 187:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 187:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 187:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 187:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 187:100 Peaks 99 97 50 50 42 41 40 40 39 39 38 35 30 30 29 28 27 27 26 R = 0.443, Min.fun. = 0.244, = 0.867, Ra = 0.231 Try 187, CC All/Weak 67.23 / 61.62, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 387.59 PSMF Peaks: 59 57 12 12 12 12 12 11 11 11 11 11 11 10 5 5 4 4 4 Try 188:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 188:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 188:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 188:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 188:100 Peaks 99 95 49 46 45 45 41 40 38 37 34 33 33 33 32 28 28 28 27 R = 0.427, Min.fun. = 0.449, = 0.748, Ra = 0.341 Try 188, CC All/Weak 66.12 / 59.80, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 240.36 PSMF Peaks: 59 58 12 12 12 12 12 12 12 11 11 11 11 10 5 5 4 4 4 Try 189:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 189:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 189:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 189:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 189:100 Peaks 99 98 55 55 50 44 43 42 41 40 39 38 36 35 34 34 31 31 30 R = 0.461, Min.fun. = 0.490, = 0.723, Ra = 0.362 Try 189, CC All/Weak 64.45 / 58.28, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 270.25 PSMF Peaks: 57 52 12 12 12 12 12 11 11 11 11 11 10 10 6 6 5 5 4 Try 190:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 190:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 190:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 190:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 190:100 Peaks 99 98 55 55 45 43 40 40 38 35 35 34 32 28 27 26 26 26 26 R = 0.444, Min.fun. = 0.311, = 0.828, Ra = 0.257 Try 190, CC All/Weak 65.38 / 59.06, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 321.03 PSMF Peaks: 62 61 14 13 12 12 12 12 12 12 12 12 11 11 5 5 4 4 4 Try 191:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 191:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 191:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 191:80/t Peaks 99 99 43 43 38 37 29 28 27 27 26 26 22 22 20 19 18 18 16 R = 0.421, Min.fun. = 0.130, = 0.935, Ra = 0.172 Try 191:100 Peaks 99 95 60 51 50 50 47 46 42 40 40 39 39 39 38 38 36 32 30 R = 0.474, Min.fun. = 0.717, = 0.591, Ra = 0.460 Try 191, CC All/Weak 63.87 / 57.90, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 362.86 PSMF Peaks: 57 56 13 12 12 12 12 12 12 12 11 11 11 10 5 5 4 4 4 Try 192:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 192:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 192:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 192:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 192:100 Peaks 99 99 51 49 40 39 37 36 36 34 32 31 27 26 25 24 23 23 22 R = 0.392, Min.fun. = 0.144, = 0.926, Ra = 0.169 Try 192, CC All/Weak 69.18 / 63.22, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 209.71 PSMF Peaks: 82 31 30 14 11 9 8 8 7 7 7 7 7 7 7 6 6 6 6 5 5 5 5 Try 193:20/t Peaks 99 68 68 38 28 28 28 26 24 20 19 18 18 18 18 17 17 17 17 R = 0.420, Min.fun. = 0.168, = 0.912, Ra = 0.196 Try 193:40/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 193:60/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 193:80/t Peaks 99 68 67 38 28 28 27 25 24 20 19 18 18 18 17 17 17 17 17 R = 0.414, Min.fun. = 0.147, = 0.924, Ra = 0.180 Try 193:100 Peaks 99 70 69 47 44 41 40 36 35 33 32 32 31 30 30 30 29 29 28 R = 0.461, Min.fun. = 0.567, = 0.678, Ra = 0.403 Try 193, CC All/Weak 65.71 / 59.96, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 332.67 PSMF Peaks: 65 58 14 13 13 13 12 12 12 12 12 12 12 11 5 5 4 4 4 Try 194:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 194:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 194:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 194:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 194:100 Peaks 99 97 49 47 42 40 38 36 36 33 32 32 29 27 26 24 24 23 22 R = 0.399, Min.fun. = 0.111, = 0.946, Ra = 0.144 Try 194, CC All/Weak 69.57 / 63.92, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 313.44 PSMF Peaks: 61 56 13 13 12 12 12 12 11 11 11 11 10 10 7 5 5 5 5 Try 195:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 195:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 195:60/t Peaks 99 98 43 42 38 37 29 28 28 27 26 26 22 22 20 19 19 19 16 R = 0.413, Min.fun. = 0.120, = 0.941, Ra = 0.158 Try 195:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 195:100 Peaks 99 93 56 52 50 48 46 46 46 44 41 37 36 35 31 31 30 29 29 R = 0.510, Min.fun. = 0.649, = 0.631, Ra = 0.422 Try 195, CC All/Weak 63.95 / 58.58, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 332.66 PSMF Peaks: 66 57 13 13 13 12 12 12 12 12 12 12 11 11 5 4 4 4 4 Try 196:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 196:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 196:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 196:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 196:100 Peaks 99 98 49 49 41 40 40 39 38 37 36 36 29 29 28 28 28 27 25 R = 0.429, Min.fun. = 0.223, = 0.880, Ra = 0.227 Try 196, CC All/Weak 68.13 / 62.62, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 233.72 PSMF Peaks: 59 58 12 12 12 12 12 12 12 11 11 11 11 10 5 5 4 4 4 Try 197:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 197:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 197:60/t Peaks 99 98 43 42 37 36 29 28 27 27 26 25 22 22 20 19 19 18 16 R = 0.416, Min.fun. = 0.130, = 0.935, Ra = 0.166 Try 197:80/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 197:100 Peaks 99 97 51 49 41 41 40 37 36 35 34 34 28 26 26 26 25 25 25 R = 0.425, Min.fun. = 0.235, = 0.872, Ra = 0.234 Try 197, CC All/Weak 67.60 / 61.65, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 204.78 PSMF Peaks: 75 25 24 9 9 9 8 8 8 8 7 7 7 7 7 7 7 7 6 6 6 6 6 6 Try 198:20/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 198:40/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 198:60/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 198:80/t Peaks 99 63 62 41 26 26 24 22 21 21 21 21 20 20 20 20 19 18 18 R = 0.387, Min.fun. = 0.097, = 0.955, Ra = 0.147 Try 198:100 Peaks 99 61 60 48 40 36 34 32 31 30 30 29 28 28 27 27 26 24 23 R = 0.414, Min.fun. = 0.311, = 0.829, Ra = 0.284 Try 198, CC All/Weak 68.51 / 62.94, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 391.66 PSMF Peaks: 62 61 14 14 14 13 13 12 12 12 12 11 11 11 5 5 4 4 4 Try 199:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 199:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 199:60/t Peaks 99 99 43 42 38 37 29 29 29 28 27 25 23 22 21 19 19 19 17 R = 0.407, Min.fun. = 0.158, = 0.918, Ra = 0.185 Try 199:80/t Peaks 99 99 43 42 37 37 30 28 28 28 27 26 22 22 20 19 19 19 16 R = 0.424, Min.fun. = 0.138, = 0.930, Ra = 0.180 Try 199:100 Peaks 99 97 53 51 46 42 41 40 38 35 32 31 30 30 29 28 27 27 27 R = 0.443, Min.fun. = 0.313, = 0.827, Ra = 0.273 Try 199, CC All/Weak 65.17 / 58.85, best 71.64 / 66.00, best final CC 82.76 ----------------------------------------------------------------------------- PSUM 274.29 PSMF Peaks: 57 56 16 15 14 14 14 14 12 12 12 12 10 10 5 5 5 4 4 Try 200:20/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 200:40/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 200:60/t Peaks 99 98 43 42 38 37 29 28 27 27 26 26 22 22 20 19 19 18 16 R = 0.420, Min.fun. = 0.123, = 0.939, Ra = 0.168 Try 200:80/t Peaks 99 99 43 42 38 37 29 28 27 27 26 26 22 21 20 19 18 18 16 R = 0.423, Min.fun. = 0.124, = 0.938, Ra = 0.169 Try 200:100 Peaks 99 95 49 48 48 47 47 45 41 40 40 38 37 36 35 34 34 34 33 R = 0.474, Min.fun. = 0.625, = 0.645, Ra = 0.427 Try 200, CC All/Weak 64.84 / 59.28, best 71.64 / 66.00, best final CC 82.76 ============================================================================== CPU times required in seconds ----------------------------- 0.1 - Data input and E-values 0.0 - Generate TPR 26.5 - PATS or GROP 16.1 - Full symmetry PSMF 59.7 - FIND 4.7 - PLOP 0.0 - BREF 393.4 - All FFTs 80.1 - All peak-searches 0.1 - Rest ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXD finished at 10:04:42 Total time: 579.98 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++