++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXD-2002 - MACROMOLECULAR DIRECT METHODS - WinGX VERSION + + Copyright (C) George M. Sheldrick 2000-2 + + 07rc0001 started at 13:35:48 on 24 Jul 2007 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 07rc0001 in P1 CELL 0.71073 5.1231 8.7759 9.2683 62.246 75.259 82.642 ZERR 2.00 0.0002 0.0003 0.0003 0.002 0.002 0.002 LATT -1 SFAC C H N O UNIT 14 8 2 10 NTRY 200 FIND 20 40 SKIP 0.50 WEED 0.30 PLOP 26 39 MIND 1.00 2.20 HKLF 4 7399 reflections read, of which 0 rejected 1641 unique data; R(int) = 0.030; R(sigma) = 0.029; Mean|E^2-1| = 0.979 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 450 371 309 260 215 182 158 140 114 99 79 31 ============================================================================= SHEL dmax 999.99 dmin 0.00 MIND mdis 1.000 mdeq 2.200 FRES res 3.0 SEED nrand 0 FIND na 20 ncy 40 TANG ftan 0.900 fex 0.400 NTPR ntpr 100 SKIP min2 0.5 ESEL Emin 1.200 dlim 1.000 WEED fro 0.300 TEST CCmin 45.00 delCC 1.00 PLOP maxats 26 39 CCWT g 0.100 KEEP nh 0 PREJ maxb 3 dsp -0.010 mf 1 NTRY ntry 200 ============================================================================= 140 E > 1.200, average of 19.5 TPR for each phase, = 0.760 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Fourier grid = 32 x 64 x 39 -0.028 <= z <= 1.028 ----------------------------------------------------------------------------- Try 1:20/t Peaks 99 66 55 52 51 49 47 45 43 41 39 39 39 38 37 35 34 33 33 32 R = 0.345, Min.fun. = 0.120, = 0.822, Ra = 0.133 Try 1:40 Peaks 99 94 91 88 86 83 83 81 78 77 76 67 58 58 57 56 55 54 54 51 R = 0.255, Min.fun. = 0.128, = 0.818, Ra = 0.120 Try 1, CC All/Weak 71.52 / 60.99, best 71.52 / 60.99, best final CC 0.00 Peaklist optimization cycle 1 CC = 82.94 % BG = 0.166 for 22 atoms Peaks: 99 98 93 87 80 -80 72 71 70 68 67 65 64 63 63 61 61 59 55 55 55 54 Fragments: 13 6 1 1 1 Peaklist optimization cycle 2 CC = 86.96 % BG = 0.244 for 26 atoms Peaks: 99 95 89 88 85 83 81 75 73 73 73 70 68 65 -64 64 63 63 61 58 54 53 52 Fragments: 13 13 ----------------------------------------------------------------------------- Try 2:20/t Peaks 99 68 59 57 53 51 46 44 43 42 41 37 37 35 32 31 31 29 29 28 R = 0.332, Min.fun. = 0.166, = 0.817, Ra = 0.154 Try 2:40 Peaks 99 96 85 77 74 73 72 71 69 64 63 61 59 59 56 55 50 47 46 46 R = 0.305, Min.fun. = 0.112, = 0.827, Ra = 0.130 Try 2, CC All/Weak 68.84 / 57.93, best 71.52 / 60.99, best final CC 86.96 ----------------------------------------------------------------------------- Try 3:20/t Peaks 99 98 73 67 60 58 58 52 51 47 43 41 40 39 39 38 37 36 36 35 R = 0.306, Min.fun. = 0.107, = 0.853, Ra = 0.101 Try 3:40 Peaks 99 98 96 88 86 85 81 79 69 64 61 61 56 55 55 53 51 51 49 48 R = 0.261, Min.fun. = 0.158, = 0.847, Ra = 0.117 Try 3, CC All/Weak 69.31 / 57.97, best 71.52 / 60.99, best final CC 86.96 ----------------------------------------------------------------------------- Try 4:20/t Peaks 99 88 82 80 75 72 68 67 65 62 58 52 50 49 49 45 41 40 40 37 R = 0.260, Min.fun. = 0.114, = 0.838, Ra = 0.107 Try 4:40 Peaks 99 79 79 77 77 73 72 71 68 66 66 65 60 57 56 55 55 54 53 52 R = 0.255, Min.fun. = 0.142, = 0.819, Ra = 0.114 Try 4, CC All/Weak 73.08 / 63.32, best 73.08 / 63.32, best final CC 86.96 Peaklist optimization cycle 1 CC = 83.94 % BG = 0.106 for 21 atoms Peaks: 99 85 79 79 78 78 76 66 66 65 65 -65 62 62 61 59 -57 55 54 -54 52 51 Fragments: 8 6 3 1 1 1 1 Peaklist optimization cycle 2 CC = 86.24 % BG = 0.248 for 26 atoms Peaks: 99 95 94 93 85 84 83 82 78 73 73 72 71 68 67 66 66 62 59 58 -55 -54 Fragments: 13 13 ----------------------------------------------------------------------------- Try 5:20/t Peaks 99 79 71 55 51 48 46 46 42 42 41 40 37 36 36 35 34 31 29 28 R = 0.360, Min.fun. = 0.149, = 0.818, Ra = 0.134 Try 5:40 Peaks 99 97 96 94 90 86 86 85 84 77 75 73 73 73 67 65 64 58 57 56 R = 0.292, Min.fun. = 0.121, = 0.806, Ra = 0.115 Try 5, CC All/Weak 69.57 / 58.65, best 73.08 / 63.32, best final CC 86.96 ----------------------------------------------------------------------------- Try 6:20/t Peaks 99 97 89 81 71 66 58 55 54 52 52 52 50 50 49 48 47 45 43 43 R = 0.344, Min.fun. = 0.193, = 0.816, Ra = 0.161 Try 6:40 Peaks 99 86 82 82 74 74 73 71 64 64 63 58 57 55 55 54 52 51 51 50 R = 0.276, Min.fun. = 0.121, = 0.797, Ra = 0.125 Try 6, CC All/Weak 69.06 / 57.60, best 73.08 / 63.32, best final CC 86.96 ----------------------------------------------------------------------------- Try 7:20/t Peaks 99 92 71 65 61 60 50 48 47 46 44 43 43 42 42 40 40 39 35 35 R = 0.323, Min.fun. = 0.104, = 0.850, Ra = 0.110 Try 7:40 Peaks 99 98 90 85 85 81 76 74 71 70 69 68 67 66 66 64 63 59 59 58 R = 0.315, Min.fun. = 0.136, = 0.797, Ra = 0.122 Try 7, CC All/Weak 69.95 / 59.93, best 73.08 / 63.32, best final CC 86.96 ----------------------------------------------------------------------------- Try 8:20/t Peaks 99 91 85 84 82 78 72 72 71 61 59 58 55 54 51 48 46 45 43 42 R = 0.318, Min.fun. = 0.179, = 0.793, Ra = 0.151 Try 8:40 Peaks 99 90 89 81 80 79 79 75 75 72 71 70 69 62 61 61 59 57 55 54 R = 0.247, Min.fun. = 0.125, = 0.809, Ra = 0.108 Try 8, CC All/Weak 73.10 / 63.16, best 73.10 / 63.32, best final CC 86.96 Peaklist optimization cycle 1 CC = 86.92 % BG = 0.057 for 21 atoms Peaks: 99 97 87 81 78 75 74 73 72 71 -70 70 69 66 65 65 62 61 60 60 -57 56 Fragments: 9 3 3 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 87.55 % BG = 0.141 for 23 atoms Peaks: 99 93 -89 88 82 80 79 73 66 65 64 63 62 62 59 56 55 54 -54 51 47 46 Fragments: 9 7 4 3 ----------------------------------------------------------------------------- Try 9:20/t Peaks 99 90 74 70 67 60 57 55 54 49 47 46 45 45 42 41 41 40 39 38 R = 0.392, Min.fun. = 0.149, = 0.791, Ra = 0.155 Try 9:40 Peaks 99 98 97 96 95 87 87 87 84 80 79 69 69 69 67 67 65 64 63 63 R = 0.273, Min.fun. = 0.156, = 0.792, Ra = 0.131 Try 9, CC All/Weak 69.15 / 57.79, best 73.10 / 63.32, best final CC 87.55 ----------------------------------------------------------------------------- Try 10:20/t Peaks 99 87 81 69 68 57 57 50 49 49 45 44 42 41 39 38 38 37 36 R = 0.332, Min.fun. = 0.178, = 0.786, Ra = 0.182 Try 10:40 Peaks 99 84 84 78 77 76 71 71 67 66 64 63 60 58 57 56 53 53 53 52 R = 0.265, Min.fun. = 0.140, = 0.825, Ra = 0.122 Try 10, CC All/Weak 70.36 / 59.36, best 73.10 / 63.32, best final CC 87.55 ----------------------------------------------------------------------------- Try 11:20/t Peaks 99 71 66 63 60 57 52 49 48 47 44 44 41 40 40 37 35 35 34 R = 0.381, Min.fun. = 0.104, = 0.831, Ra = 0.111 Try 11:40 Peaks 99 93 87 87 86 85 78 77 71 71 69 67 65 65 62 62 61 60 55 53 R = 0.263, Min.fun. = 0.134, = 0.804, Ra = 0.117 Try 11, CC All/Weak 68.93 / 57.12, best 73.10 / 63.32, best final CC 87.55 ----------------------------------------------------------------------------- Try 12:20/t Peaks 99 75 70 69 64 63 56 55 52 49 48 48 45 44 43 41 40 40 39 R = 0.318, Min.fun. = 0.166, = 0.792, Ra = 0.160 Try 12:40 Peaks 99 97 92 90 88 87 86 82 72 72 71 71 69 68 66 63 63 59 54 52 R = 0.246, Min.fun. = 0.148, = 0.815, Ra = 0.115 Try 12, CC All/Weak 72.10 / 61.63, best 73.10 / 63.32, best final CC 87.55 ----------------------------------------------------------------------------- Try 13:20/t Peaks 99 61 52 46 46 46 44 44 43 41 39 39 38 36 35 34 32 29 29 R = 0.315, Min.fun. = 0.145, = 0.843, Ra = 0.130 Try 13:40 Peaks 99 95 93 87 86 82 81 80 79 77 76 75 74 73 71 68 68 59 59 57 R = 0.300, Min.fun. = 0.254, = 0.782, Ra = 0.182 Try 13, CC All/Weak 69.10 / 58.47, best 73.10 / 63.32, best final CC 87.55 ----------------------------------------------------------------------------- Try 14:20/t Peaks 99 83 82 76 74 73 69 65 58 58 56 55 55 54 53 51 48 46 46 R = 0.386, Min.fun. = 0.225, = 0.747, Ra = 0.201 Try 14:40 Peaks 99 79 71 71 71 71 68 64 60 57 56 54 54 54 53 51 45 43 43 42 R = 0.236, Min.fun. = 0.178, = 0.801, Ra = 0.144 Try 14, CC All/Weak 67.97 / 55.27, best 73.10 / 63.32, best final CC 87.55 ----------------------------------------------------------------------------- Try 15:20/t Peaks 99 85 76 76 68 66 63 59 51 47 47 46 44 44 43 41 40 39 38 R = 0.303, Min.fun. = 0.134, = 0.823, Ra = 0.136 Try 15:40 Peaks 99 68 65 64 61 56 55 53 53 52 50 47 47 47 46 45 44 44 42 41 R = 0.338, Min.fun. = 0.115, = 0.815, Ra = 0.122 Try 15, CC All/Weak 66.94 / 55.78, best 73.10 / 63.32, best final CC 87.55 ----------------------------------------------------------------------------- Try 16:20/t Peaks 99 98 96 89 85 83 71 67 63 57 54 52 52 46 46 43 43 41 40 R = 0.310, Min.fun. = 0.115, = 0.832, Ra = 0.119 Try 16:40 Peaks 99 94 94 89 87 82 81 80 80 78 77 76 71 68 65 62 60 60 59 56 R = 0.307, Min.fun. = 0.128, = 0.820, Ra = 0.102 Try 16, CC All/Weak 68.53 / 57.28, best 73.10 / 63.32, best final CC 87.55 ----------------------------------------------------------------------------- Try 17:20/t Peaks 99 87 86 61 60 54 53 52 50 50 49 49 46 46 43 43 42 41 41 R = 0.314, Min.fun. = 0.104, = 0.826, Ra = 0.101 Try 17:40 Peaks 99 97 95 91 90 79 79 75 72 71 70 67 62 61 61 54 54 53 52 51 R = 0.228, Min.fun. = 0.148, = 0.826, Ra = 0.112 Try 17, CC All/Weak 72.41 / 62.22, best 73.10 / 63.32, best final CC 87.55 Peaklist optimization cycle 1 CC = 87.12 % BG = 0.106 for 22 atoms Peaks: 99 98 93 89 88 78 77 75 72 71 70 68 64 -64 63 63 60 -60 60 58 58 56 Fragments: 7 6 4 3 1 1 Peaklist optimization cycle 2 CC = 88.17 % BG = 0.137 for 23 atoms Peaks: 99 98 96 94 91 90 88 84 80 -79 79 78 75 71 70 69 -68 68 67 65 -62 60 Fragments: 9 6 4 3 1 ----------------------------------------------------------------------------- Try 18:20/t Peaks 99 97 80 79 65 65 63 62 61 52 51 47 47 42 42 41 41 40 40 R = 0.335, Min.fun. = 0.136, = 0.818, Ra = 0.117 Try 18:40 Peaks 99 97 97 95 94 90 82 79 75 74 73 73 72 71 70 69 67 61 59 59 R = 0.210, Min.fun. = 0.123, = 0.823, Ra = 0.096 Try 18, CC All/Weak 74.46 / 64.44, best 74.46 / 64.44, best final CC 88.17 Peaklist optimization cycle 1 CC = 87.24 % BG = 0.052 for 21 atoms Peaks: 99 94 77 75 72 70 68 66 -66 65 65 63 62 61 61 60 58 -57 54 -52 51 -50 Fragments: 9 3 3 1 1 1 1 1 1 Peaklist optimization cycle 2 CC = 87.63 % BG = 0.183 for 24 atoms Peaks: 99 97 92 -90 87 87 80 77 73 73 72 69 69 67 66 65 61 -61 59 56 56 54 Fragments: 12 9 3 ----------------------------------------------------------------------------- Try 19:20/t Peaks 99 74 71 69 67 65 61 58 52 52 51 51 50 48 47 45 45 40 40 R = 0.368, Min.fun. = 0.209, = 0.742, Ra = 0.197 Try 19:40 Peaks 99 90 89 80 76 73 71 69 67 66 65 61 61 60 60 59 58 54 52 51 R = 0.273, Min.fun. = 0.141, = 0.825, Ra = 0.126 Try 19, CC All/Weak 69.81 / 58.64, best 74.46 / 64.44, best final CC 88.17 ----------------------------------------------------------------------------- Try 20:20/t Peaks 99 88 88 79 69 65 63 61 60 59 59 59 57 55 52 49 48 46 45 R = 0.373, Min.fun. = 0.183, = 0.775, Ra = 0.181 Try 20:40 Peaks 99 99 93 90 87 79 78 78 73 71 71 70 69 68 67 67 66 60 56 56 R = 0.261, Min.fun. = 0.133, = 0.819, Ra = 0.104 Try 20, CC All/Weak 72.20 / 61.93, best 74.46 / 64.44, best final CC 88.17 ----------------------------------------------------------------------------- Try 21:20/t Peaks 99 82 78 75 67 67 56 54 50 49 41 41 39 38 38 38 38 37 36 R = 0.317, Min.fun. = 0.126, = 0.819, Ra = 0.113 Try 21:40 Peaks 99 95 94 93 93 88 88 85 83 82 76 73 69 69 67 57 56 56 56 55 R = 0.273, Min.fun. = 0.169, = 0.805, Ra = 0.141 Try 21, CC All/Weak 68.91 / 57.71, best 74.46 / 64.44, best final CC 88.17 ----------------------------------------------------------------------------- Try 22:20/t Peaks 99 80 58 56 53 53 47 45 41 40 39 36 33 33 32 32 30 30 29 R = 0.317, Min.fun. = 0.143, = 0.836, Ra = 0.132 Try 22:40 Peaks 99 75 71 64 63 59 58 58 52 50 47 47 44 44 42 41 41 40 40 38 R = 0.295, Min.fun. = 0.116, = 0.842, Ra = 0.105 Try 22, CC All/Weak 67.21 / 55.12, best 74.46 / 64.44, best final CC 88.17 ----------------------------------------------------------------------------- Try 23:20/t Peaks 99 88 78 69 66 63 62 62 58 58 58 58 52 51 47 42 41 37 35 R = 0.279, Min.fun. = 0.096, = 0.837, Ra = 0.101 Try 23:40 Peaks 99 85 79 78 71 66 66 65 62 62 58 56 55 55 54 50 49 49 48 47 R = 0.297, Min.fun. = 0.157, = 0.772, Ra = 0.163 Try 23, CC All/Weak 69.86 / 59.50, best 74.46 / 64.44, best final CC 88.17 ----------------------------------------------------------------------------- Try 24:20/t Peaks 99 96 72 66 60 56 54 53 52 51 50 50 47 46 44 43 43 39 38 R = 0.323, Min.fun. = 0.133, = 0.820, Ra = 0.119 Try 24:40 Peaks 99 94 92 87 82 78 78 70 66 61 59 59 56 53 50 49 48 48 47 47 R = 0.248, Min.fun. = 0.150, = 0.853, Ra = 0.115 Try 24, CC All/Weak 68.08 / 55.80, best 74.46 / 64.44, best final CC 88.17 ----------------------------------------------------------------------------- Try 25:20/t Peaks 99 70 67 65 65 56 55 54 54 52 49 49 45 45 43 42 41 40 39 R = 0.318, Min.fun. = 0.151, = 0.796, Ra = 0.156 Try 25:40 Peaks 99 97 87 85 83 80 78 78 76 76 75 74 74 72 71 70 69 64 54 51 R = 0.242, Min.fun. = 0.130, = 0.818, Ra = 0.106 Try 25, CC All/Weak 73.23 / 63.24, best 74.46 / 64.44, best final CC 88.17 ----------------------------------------------------------------------------- Try 26:20/t Peaks 99 98 80 77 66 65 52 50 49 49 47 45 44 42 42 42 41 38 38 R = 0.281, Min.fun. = 0.125, = 0.844, Ra = 0.119 Try 26:40 Peaks 99 75 66 63 63 61 60 60 60 58 56 56 54 50 49 47 45 44 44 44 R = 0.332, Min.fun. = 0.168, = 0.774, Ra = 0.154 Try 26, CC All/Weak 68.09 / 57.46, best 74.46 / 64.44, best final CC 88.17 ----------------------------------------------------------------------------- Try 27:20/t Peaks 99 74 70 58 55 54 54 52 52 51 46 42 42 41 39 36 36 34 34 R = 0.318, Min.fun. = 0.159, = 0.792, Ra = 0.174 Try 27:40 Peaks 99 85 81 80 75 73 71 67 65 64 64 63 63 62 59 56 55 53 48 48 R = 0.246, Min.fun. = 0.087, = 0.837, Ra = 0.079 Try 27, CC All/Weak 72.15 / 61.76, best 74.46 / 64.44, best final CC 88.17 ----------------------------------------------------------------------------- Try 28:20/t Peaks 99 93 87 78 68 63 60 58 55 52 49 43 43 43 43 43 42 40 38 R = 0.354, Min.fun. = 0.165, = 0.791, Ra = 0.162 Try 28:40 Peaks 99 88 79 71 68 67 67 66 63 61 56 54 52 52 49 49 48 47 47 39 R = 0.301, Min.fun. = 0.104, = 0.838, Ra = 0.103 Try 28, CC All/Weak 68.46 / 57.18, best 74.46 / 64.44, best final CC 88.17 ----------------------------------------------------------------------------- Try 29:20/t Peaks 99 83 82 73 60 58 53 51 51 50 47 47 45 43 40 39 39 37 36 R = 0.269, Min.fun. = 0.157, = 0.818, Ra = 0.143 Try 29:40 Peaks 99 99 82 79 77 77 72 70 69 63 57 57 56 54 54 53 52 51 48 48 R = 0.272, Min.fun. = 0.090, = 0.830, Ra = 0.090 Try 29, CC All/Weak 71.05 / 60.52, best 74.46 / 64.44, best final CC 88.17 ----------------------------------------------------------------------------- Try 30:20/t Peaks 99 86 68 66 63 63 60 60 49 48 46 42 39 38 38 38 38 38 37 R = 0.355, Min.fun. = 0.125, = 0.821, Ra = 0.116 Try 30:40 Peaks 99 92 90 90 87 86 80 77 71 71 68 68 68 68 65 63 63 62 59 58 R = 0.237, Min.fun. = 0.148, = 0.805, Ra = 0.112 Try 30, CC All/Weak 75.40 / 66.71, best 75.40 / 66.71, best final CC 88.17 Peaklist optimization cycle 1 CC = 86.47 % BG = 0.039 for 21 atoms Peaks: 99 98 95 82 81 80 79 77 -73 73 73 69 69 66 65 61 59 58 54 -53 53 53 Fragments: 9 3 3 2 1 1 1 1 Peaklist optimization cycle 2 CC = 87.38 % BG = 0.222 for 25 atoms Peaks: 99 97 -97 95 86 85 80 78 76 76 72 68 67 66 66 66 65 64 61 59 59 48 46 Fragments: 13 9 3 ----------------------------------------------------------------------------- Try 31:20/t Peaks 99 67 67 66 62 61 61 58 55 49 49 48 47 45 43 40 39 33 33 R = 0.294, Min.fun. = 0.106, = 0.821, Ra = 0.114 Try 31:40 Peaks 99 86 75 74 73 69 69 69 64 62 62 61 56 56 55 53 53 53 49 48 R = 0.298, Min.fun. = 0.132, = 0.795, Ra = 0.143 Try 31, CC All/Weak 70.36 / 59.98, best 75.40 / 66.71, best final CC 88.17 ----------------------------------------------------------------------------- Try 32:20/t Peaks 99 74 72 59 58 56 54 53 51 50 48 47 44 43 43 42 42 38 38 R = 0.317, Min.fun. = 0.137, = 0.798, Ra = 0.147 Try 32:40 Peaks 99 99 98 97 96 86 79 77 77 74 73 71 69 69 69 69 67 60 59 59 R = 0.203, Min.fun. = 0.122, = 0.824, Ra = 0.098 Try 32, CC All/Weak 74.23 / 64.01, best 75.40 / 66.71, best final CC 88.17 ----------------------------------------------------------------------------- Try 33:20/t Peaks 99 96 96 87 74 72 66 65 64 61 59 56 50 47 46 45 44 44 40 R = 0.369, Min.fun. = 0.186, = 0.788, Ra = 0.166 Try 33:40 Peaks 99 89 81 79 77 76 73 73 71 70 70 70 68 64 62 57 55 53 53 52 R = 0.300, Min.fun. = 0.160, = 0.793, Ra = 0.123 Try 33, CC All/Weak 68.93 / 58.15, best 75.40 / 66.71, best final CC 88.17 ----------------------------------------------------------------------------- Try 34:20/t Peaks 99 76 75 68 66 61 57 56 54 53 53 50 48 47 45 41 38 35 34 R = 0.275, Min.fun. = 0.096, = 0.849, Ra = 0.101 Try 34:40 Peaks 99 93 80 74 74 73 67 67 65 64 63 62 61 59 58 56 55 53 52 47 R = 0.298, Min.fun. = 0.144, = 0.800, Ra = 0.135 Try 34, CC All/Weak 67.77 / 56.33, best 75.40 / 66.71, best final CC 88.17 ----------------------------------------------------------------------------- Try 35:20/t Peaks 99 75 72 71 70 64 57 49 49 48 47 45 44 43 38 38 37 37 37 R = 0.278, Min.fun. = 0.119, = 0.847, Ra = 0.110 Try 35:40 Peaks 99 98 98 91 81 80 79 76 74 70 69 69 67 66 62 62 61 61 58 57 R = 0.282, Min.fun. = 0.120, = 0.812, Ra = 0.108 Try 35, CC All/Weak 70.14 / 59.29, best 75.40 / 66.71, best final CC 88.17 ----------------------------------------------------------------------------- Try 36:20/t Peaks 99 93 91 82 76 69 69 65 61 59 58 58 58 52 51 48 48 48 48 R = 0.331, Min.fun. = 0.201, = 0.772, Ra = 0.195 Try 36:40 Peaks 99 85 84 82 74 70 68 67 65 62 60 59 57 56 55 52 51 50 50 49 R = 0.249, Min.fun. = 0.119, = 0.807, Ra = 0.118 Try 36, CC All/Weak 68.60 / 56.30, best 75.40 / 66.71, best final CC 88.17 ----------------------------------------------------------------------------- Try 37:20/t Peaks 99 84 83 73 70 62 60 58 54 54 52 50 50 50 48 46 42 41 40 R = 0.328, Min.fun. = 0.138, = 0.805, Ra = 0.145 Try 37:40 Peaks 99 95 91 87 80 80 78 78 75 72 70 67 66 66 65 64 61 60 60 59 R = 0.241, Min.fun. = 0.150, = 0.793, Ra = 0.127 Try 37, CC All/Weak 69.93 / 58.70, best 75.40 / 66.71, best final CC 88.17 ----------------------------------------------------------------------------- Try 38:20/t Peaks 99 75 66 62 61 60 57 53 52 51 50 48 46 45 42 42 41 37 37 R = 0.285, Min.fun. = 0.258, = 0.780, Ra = 0.195 Try 38:40 Peaks 99 91 88 82 79 78 73 69 66 66 65 63 62 61 58 58 57 55 52 51 R = 0.271, Min.fun. = 0.143, = 0.817, Ra = 0.119 Try 38, CC All/Weak 69.28 / 57.89, best 75.40 / 66.71, best final CC 88.17 ----------------------------------------------------------------------------- Try 39:20/t Peaks 99 90 89 84 80 74 72 71 71 69 69 66 64 62 57 51 50 50 48 R = 0.341, Min.fun. = 0.239, = 0.802, Ra = 0.168 Try 39:40 Peaks 99 79 77 66 61 61 60 59 57 53 52 50 50 49 48 47 46 46 45 45 R = 0.332, Min.fun. = 0.237, = 0.793, Ra = 0.183 Try 39, CC All/Weak 65.11 / 53.26, best 75.40 / 66.71, best final CC 88.17 ----------------------------------------------------------------------------- Try 40:20/t Peaks 99 74 67 60 58 48 47 47 47 46 44 39 37 37 36 32 31 31 30 R = 0.309, Min.fun. = 0.157, = 0.805, Ra = 0.153 Try 40:40 Peaks 99 94 83 82 80 74 73 69 69 67 65 65 64 62 58 57 57 55 53 53 R = 0.302, Min.fun. = 0.150, = 0.786, Ra = 0.159 Try 40, CC All/Weak 70.22 / 60.16, best 75.40 / 66.71, best final CC 88.17 ----------------------------------------------------------------------------- Try 41:20/t Peaks 99 78 69 65 58 54 52 51 50 47 46 44 44 42 41 40 38 36 32 R = 0.264, Min.fun. = 0.089, = 0.846, Ra = 0.086 Try 41:40 Peaks 99 87 86 85 77 74 74 71 70 70 68 64 63 62 59 55 55 55 51 51 R = 0.310, Min.fun. = 0.145, = 0.806, Ra = 0.124 Try 41, CC All/Weak 68.50 / 57.67, best 75.40 / 66.71, best final CC 88.17 ----------------------------------------------------------------------------- Try 42:20/t Peaks 99 66 64 62 59 53 50 49 46 45 44 36 35 34 34 33 31 31 30 R = 0.320, Min.fun. = 0.109, = 0.850, Ra = 0.105 Try 42:40 Peaks 99 84 76 70 69 64 64 61 61 57 54 54 54 54 53 52 51 49 48 45 R = 0.265, Min.fun. = 0.145, = 0.810, Ra = 0.126 Try 42, CC All/Weak 71.93 / 62.04, best 75.40 / 66.71, best final CC 88.17 ----------------------------------------------------------------------------- Try 43:20/t Peaks 99 91 85 75 73 72 68 58 49 46 45 44 43 43 42 42 42 41 41 R = 0.363, Min.fun. = 0.167, = 0.774, Ra = 0.161 Try 43:40 Peaks 99 85 78 78 77 71 70 69 68 68 66 60 58 55 52 52 46 46 45 44 R = 0.297, Min.fun. = 0.106, = 0.822, Ra = 0.098 Try 43, CC All/Weak 68.85 / 57.48, best 75.40 / 66.71, best final CC 88.17 ----------------------------------------------------------------------------- Try 44:20/t Peaks 99 91 66 62 62 61 61 57 56 53 51 51 50 45 43 39 38 37 37 R = 0.327, Min.fun. = 0.145, = 0.796, Ra = 0.154 Try 44:40 Peaks 99 93 90 85 84 82 80 80 80 76 76 75 72 70 68 68 65 63 63 62 R = 0.212, Min.fun. = 0.153, = 0.808, Ra = 0.112 Try 44, CC All/Weak 76.66 / 68.02, best 76.66 / 68.02, best final CC 88.17 Peaklist optimization cycle 1 CC = 88.07 % BG = 0.059 for 22 atoms Peaks: 99 92 90 88 78 75 74 73 73 72 72 -71 68 66 64 64 61 59 58 58 55 -53 Fragments: 9 6 3 1 1 1 1 Peaklist optimization cycle 2 CC = 87.15 % BG = 0.197 for 24 atoms Peaks: 99 -94 92 91 89 83 82 81 81 78 77 77 70 69 68 64 64 63 63 62 57 55 Fragments: 11 9 3 1 ----------------------------------------------------------------------------- Try 45:20/t Peaks 99 61 61 60 58 58 57 57 55 52 51 49 48 47 44 43 37 34 33 R = 0.382, Min.fun. = 0.144, = 0.777, Ra = 0.167 Try 45:40 Peaks 99 86 83 81 80 80 79 78 77 75 72 71 65 65 63 60 57 57 55 53 R = 0.262, Min.fun. = 0.139, = 0.800, Ra = 0.136 Try 45, CC All/Weak 72.70 / 62.97, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 46:20/t Peaks 99 73 60 56 55 51 51 49 46 46 45 44 44 43 38 35 34 33 33 R = 0.343, Min.fun. = 0.113, = 0.814, Ra = 0.125 Try 46:40 Peaks 99 96 87 79 74 69 68 67 66 66 64 57 57 56 56 55 54 53 50 49 R = 0.276, Min.fun. = 0.122, = 0.821, Ra = 0.119 Try 46, CC All/Weak 69.03 / 57.63, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 47:20/t Peaks 99 65 53 51 51 51 46 45 42 41 41 35 34 34 32 31 31 29 29 R = 0.312, Min.fun. = 0.090, = 0.836, Ra = 0.100 Try 47:40 Peaks 99 95 88 79 78 77 75 75 73 72 72 71 70 68 68 65 63 59 57 56 R = 0.218, Min.fun. = 0.228, = 0.787, Ra = 0.157 Try 47, CC All/Weak 73.28 / 63.06, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 48:20/t Peaks 99 73 71 69 64 57 55 46 45 43 40 39 38 38 36 35 35 34 32 R = 0.286, Min.fun. = 0.097, = 0.841, Ra = 0.105 Try 48:40 Peaks 99 88 87 85 82 81 77 70 69 69 68 66 66 64 63 62 58 53 53 52 R = 0.255, Min.fun. = 0.135, = 0.821, Ra = 0.100 Try 48, CC All/Weak 71.11 / 60.23, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 49:20/t Peaks 99 63 61 49 47 44 43 43 43 42 38 35 34 34 34 31 31 30 30 R = 0.374, Min.fun. = 0.166, = 0.802, Ra = 0.151 Try 49:40 Peaks 99 85 85 72 69 65 63 61 60 60 59 58 57 57 56 53 49 45 45 45 R = 0.284, Min.fun. = 0.157, = 0.818, Ra = 0.133 Try 49, CC All/Weak 71.32 / 61.20, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 50:20/t Peaks 99 69 64 58 56 55 54 45 42 42 42 41 38 37 36 33 33 32 31 R = 0.309, Min.fun. = 0.164, = 0.840, Ra = 0.132 Try 50:40 Peaks 99 96 90 90 88 78 77 77 73 72 72 68 66 65 64 64 62 59 57 56 R = 0.233, Min.fun. = 0.130, = 0.818, Ra = 0.109 Try 50, CC All/Weak 73.66 / 63.91, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 51:20/t Peaks 99 98 77 62 60 55 53 49 49 48 48 47 46 45 44 44 43 42 41 R = 0.354, Min.fun. = 0.195, = 0.789, Ra = 0.157 Try 51:40 Peaks 99 94 92 89 88 81 78 73 71 60 60 59 57 56 54 52 51 50 50 49 R = 0.244, Min.fun. = 0.124, = 0.833, Ra = 0.108 Try 51, CC All/Weak 70.35 / 58.75, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 52:20/t Peaks 99 72 68 64 63 60 60 58 57 55 49 48 46 45 42 42 38 36 34 R = 0.356, Min.fun. = 0.134, = 0.825, Ra = 0.132 Try 52:40 Peaks 99 92 88 86 86 84 81 80 78 77 75 74 70 67 65 65 64 62 62 60 R = 0.287, Min.fun. = 0.214, = 0.777, Ra = 0.161 Try 52, CC All/Weak 70.32 / 59.97, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 53:20/t Peaks 99 98 74 74 57 54 51 51 50 49 48 43 41 39 39 38 37 37 36 R = 0.350, Min.fun. = 0.149, = 0.814, Ra = 0.158 Try 53:40 Peaks 99 93 78 78 72 67 67 66 66 62 61 59 57 56 53 52 50 50 48 47 R = 0.276, Min.fun. = 0.110, = 0.843, Ra = 0.099 Try 53, CC All/Weak 69.03 / 57.69, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 54:20/t Peaks 99 59 56 56 51 47 46 41 40 40 40 39 37 36 35 34 34 33 33 R = 0.355, Min.fun. = 0.117, = 0.831, Ra = 0.125 Try 54:40 Peaks 99 84 83 80 78 77 74 72 69 68 68 64 62 60 60 59 58 57 56 55 R = 0.215, Min.fun. = 0.212, = 0.795, Ra = 0.158 Try 54, CC All/Weak 71.28 / 60.05, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 55:20/t Peaks 99 86 80 68 64 62 57 51 45 45 44 43 42 41 38 38 37 36 36 R = 0.300, Min.fun. = 0.123, = 0.814, Ra = 0.135 Try 55:40 Peaks 99 77 75 74 73 64 58 57 56 52 52 49 47 46 46 45 45 44 42 41 R = 0.284, Min.fun. = 0.150, = 0.844, Ra = 0.132 Try 55, CC All/Weak 67.14 / 54.56, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 56:20/t Peaks 99 75 61 60 57 51 48 43 42 42 40 38 38 37 37 36 36 35 35 R = 0.340, Min.fun. = 0.192, = 0.785, Ra = 0.190 Try 56:40 Peaks 99 91 86 82 80 79 76 76 74 74 74 68 66 63 63 61 57 56 55 55 R = 0.293, Min.fun. = 0.147, = 0.813, Ra = 0.123 Try 56, CC All/Weak 68.63 / 56.79, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 57:20/t Peaks 99 87 80 79 74 74 61 60 60 57 56 55 52 51 47 47 45 41 41 R = 0.289, Min.fun. = 0.114, = 0.814, Ra = 0.121 Try 57:40 Peaks 99 94 88 88 81 78 78 78 75 72 72 71 70 61 60 60 59 58 58 57 R = 0.257, Min.fun. = 0.142, = 0.804, Ra = 0.118 Try 57, CC All/Weak 72.29 / 62.31, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 58:20/t Peaks 99 57 53 50 46 45 45 43 43 40 38 37 37 37 34 31 31 30 29 R = 0.344, Min.fun. = 0.115, = 0.835, Ra = 0.109 Try 58:40 Peaks 99 80 76 76 71 61 59 59 58 57 57 56 56 55 54 53 51 49 48 46 R = 0.280, Min.fun. = 0.164, = 0.824, Ra = 0.123 Try 58, CC All/Weak 70.64 / 60.22, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 59:20/t Peaks 99 97 83 79 78 70 59 55 49 49 46 45 45 43 41 41 41 40 38 R = 0.365, Min.fun. = 0.155, = 0.814, Ra = 0.164 Try 59:40 Peaks 99 97 97 79 76 76 74 74 71 68 66 62 61 61 59 57 54 51 51 51 R = 0.285, Min.fun. = 0.110, = 0.834, Ra = 0.103 Try 59, CC All/Weak 70.48 / 59.86, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 60:20/t Peaks 99 73 70 59 59 58 57 52 52 50 50 47 44 40 40 38 38 37 37 R = 0.298, Min.fun. = 0.124, = 0.819, Ra = 0.136 Try 60:40 Peaks 99 98 97 96 93 84 83 77 77 73 72 70 70 65 63 61 59 59 59 58 R = 0.297, Min.fun. = 0.229, = 0.781, Ra = 0.173 Try 60, CC All/Weak 68.25 / 56.99, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 61:20/t Peaks 99 62 60 44 43 42 42 41 39 38 38 37 35 35 35 35 34 31 30 R = 0.291, Min.fun. = 0.161, = 0.836, Ra = 0.144 Try 61:40 Peaks 99 96 85 84 78 78 78 75 72 64 61 58 58 51 48 47 47 47 46 45 R = 0.260, Min.fun. = 0.129, = 0.814, Ra = 0.131 Try 61, CC All/Weak 70.00 / 58.98, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 62:20/t Peaks 99 64 61 58 58 57 53 53 50 42 39 39 38 36 36 35 35 32 32 R = 0.305, Min.fun. = 0.152, = 0.826, Ra = 0.131 Try 62:40 Peaks 99 85 74 72 71 70 69 67 61 60 60 58 55 54 53 52 52 52 50 47 R = 0.286, Min.fun. = 0.124, = 0.811, Ra = 0.130 Try 62, CC All/Weak 69.08 / 57.82, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 63:20/t Peaks 99 66 62 56 56 51 50 50 49 45 45 41 39 38 35 34 32 32 31 R = 0.343, Min.fun. = 0.123, = 0.821, Ra = 0.127 Try 63:40 Peaks 99 94 91 81 81 77 75 74 68 68 67 66 64 61 59 59 56 56 54 52 R = 0.274, Min.fun. = 0.122, = 0.814, Ra = 0.109 Try 63, CC All/Weak 71.10 / 60.55, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 64:20/t Peaks 99 80 76 62 61 58 57 56 54 53 51 49 48 44 44 41 41 40 39 R = 0.339, Min.fun. = 0.158, = 0.774, Ra = 0.161 Try 64:40 Peaks 99 85 82 78 76 72 71 71 67 67 66 62 62 61 59 59 56 50 48 43 R = 0.241, Min.fun. = 0.136, = 0.825, Ra = 0.105 Try 64, CC All/Weak 72.07 / 61.41, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 65:20/t Peaks 99 78 62 55 53 53 50 50 50 50 49 47 46 43 43 41 41 39 35 R = 0.383, Min.fun. = 0.146, = 0.791, Ra = 0.141 Try 65:40 Peaks 99 90 89 88 85 84 83 81 77 72 68 63 61 60 59 58 58 56 53 50 R = 0.290, Min.fun. = 0.186, = 0.774, Ra = 0.165 Try 65, CC All/Weak 68.81 / 57.52, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 66:20/t Peaks 99 76 66 64 63 62 59 49 45 45 44 43 43 42 40 39 38 38 38 R = 0.314, Min.fun. = 0.150, = 0.809, Ra = 0.156 Try 66:40 Peaks 99 84 84 83 82 70 67 66 65 65 63 61 60 56 56 56 55 53 52 52 R = 0.292, Min.fun. = 0.119, = 0.821, Ra = 0.098 Try 66, CC All/Weak 69.34 / 58.57, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 67:20/t Peaks 99 64 56 55 52 50 49 47 45 43 42 40 40 39 38 36 35 33 32 R = 0.325, Min.fun. = 0.119, = 0.819, Ra = 0.134 Try 67:40 Peaks 99 86 80 80 78 78 71 66 65 63 63 62 62 60 60 60 55 53 52 52 R = 0.274, Min.fun. = 0.150, = 0.795, Ra = 0.147 Try 67, CC All/Weak 72.15 / 62.38, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 68:20/t Peaks 99 76 73 56 49 46 46 45 45 44 42 42 39 38 36 35 33 32 32 R = 0.349, Min.fun. = 0.135, = 0.810, Ra = 0.127 Try 68:40 Peaks 99 74 72 71 69 69 68 65 60 59 57 54 53 52 52 52 49 48 48 47 R = 0.270, Min.fun. = 0.123, = 0.789, Ra = 0.119 Try 68, CC All/Weak 66.41 / 53.41, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 69:20/t Peaks 99 96 85 66 64 64 56 52 47 44 43 42 42 42 38 37 37 35 33 R = 0.334, Min.fun. = 0.110, = 0.841, Ra = 0.102 Try 69:40 Peaks 99 91 81 79 75 74 69 67 61 59 59 58 58 55 55 55 54 54 53 50 R = 0.277, Min.fun. = 0.180, = 0.803, Ra = 0.147 Try 69, CC All/Weak 67.74 / 56.28, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 70:20/t Peaks 99 70 65 60 58 57 57 56 53 53 51 50 49 46 44 42 41 40 39 R = 0.381, Min.fun. = 0.165, = 0.791, Ra = 0.134 Try 70:40 Peaks 99 75 71 68 65 64 62 58 55 55 54 51 50 45 45 41 40 40 37 37 R = 0.317, Min.fun. = 0.116, = 0.830, Ra = 0.114 Try 70, CC All/Weak 67.68 / 56.36, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 71:20/t Peaks 99 74 56 55 52 48 46 45 44 42 42 42 41 39 38 36 34 32 32 R = 0.360, Min.fun. = 0.119, = 0.827, Ra = 0.119 Try 71:40 Peaks 99 91 86 81 78 76 75 72 71 71 70 68 67 62 62 59 56 52 50 49 R = 0.271, Min.fun. = 0.146, = 0.791, Ra = 0.149 Try 71, CC All/Weak 67.59 / 55.18, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 72:20/t Peaks 99 78 76 72 71 66 64 60 59 56 54 53 49 47 45 42 41 38 37 R = 0.272, Min.fun. = 0.100, = 0.844, Ra = 0.104 Try 72:40 Peaks 99 92 87 78 74 74 69 68 67 66 64 63 63 60 59 56 56 55 51 47 R = 0.221, Min.fun. = 0.162, = 0.820, Ra = 0.124 Try 72, CC All/Weak 74.63 / 65.57, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 73:20/t Peaks 99 85 69 63 62 61 60 51 44 44 43 41 37 36 36 36 36 34 34 R = 0.303, Min.fun. = 0.184, = 0.842, Ra = 0.139 Try 73:40 Peaks 99 97 97 96 87 72 72 72 71 69 69 64 63 63 60 60 58 57 56 56 R = 0.296, Min.fun. = 0.162, = 0.790, Ra = 0.138 Try 73, CC All/Weak 66.74 / 54.85, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 74:20/t Peaks 99 92 73 64 59 57 54 50 47 46 43 43 41 38 37 36 36 32 31 R = 0.345, Min.fun. = 0.086, = 0.854, Ra = 0.081 Try 74:40 Peaks 99 75 74 70 67 64 63 63 61 60 59 59 58 57 54 46 45 45 44 44 R = 0.296, Min.fun. = 0.148, = 0.793, Ra = 0.129 Try 74, CC All/Weak 69.14 / 58.35, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 75:20/t Peaks 99 63 57 55 53 51 50 47 46 44 44 40 39 38 37 37 35 35 33 R = 0.359, Min.fun. = 0.104, = 0.816, Ra = 0.120 Try 75:40 Peaks 99 96 89 85 83 73 66 63 58 56 51 50 49 49 49 48 47 45 44 44 R = 0.287, Min.fun. = 0.117, = 0.831, Ra = 0.118 Try 75, CC All/Weak 67.08 / 54.76, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 76:20/t Peaks 99 75 69 62 57 56 54 53 51 51 50 45 44 44 42 42 40 36 35 R = 0.376, Min.fun. = 0.153, = 0.793, Ra = 0.151 Try 76:40 Peaks 99 99 99 98 84 81 80 77 71 69 69 69 67 66 60 60 60 60 59 58 R = 0.307, Min.fun. = 0.150, = 0.803, Ra = 0.131 Try 76, CC All/Weak 67.80 / 56.36, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 77:20/t Peaks 99 64 60 57 55 55 54 51 51 49 48 47 39 38 38 37 36 34 34 R = 0.282, Min.fun. = 0.178, = 0.819, Ra = 0.156 Try 77:40 Peaks 99 92 91 83 83 78 77 73 72 71 69 69 67 61 61 61 58 56 54 53 R = 0.278, Min.fun. = 0.132, = 0.812, Ra = 0.115 Try 77, CC All/Weak 71.65 / 61.68, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 78:20/t Peaks 99 97 71 70 63 62 60 59 50 50 44 43 40 39 38 37 33 33 31 R = 0.315, Min.fun. = 0.121, = 0.842, Ra = 0.114 Try 78:40 Peaks 99 91 90 89 82 80 77 76 75 72 70 66 64 62 62 59 57 53 52 50 R = 0.248, Min.fun. = 0.106, = 0.837, Ra = 0.093 Try 78, CC All/Weak 74.52 / 65.47, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 79:20/t Peaks 99 74 58 51 51 48 46 43 42 42 41 40 40 38 36 34 34 32 31 R = 0.437, Min.fun. = 0.145, = 0.787, Ra = 0.163 Try 79:40 Peaks 99 94 92 84 80 80 72 71 65 57 56 54 54 52 52 52 52 50 50 50 R = 0.307, Min.fun. = 0.116, = 0.817, Ra = 0.114 Try 79, CC All/Weak 67.38 / 55.79, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 80:20/t Peaks 99 75 74 59 57 56 56 52 45 44 42 41 41 39 35 32 32 32 30 R = 0.333, Min.fun. = 0.148, = 0.828, Ra = 0.133 Try 80:40 Peaks 99 97 87 86 84 75 74 74 69 65 61 60 57 55 55 53 52 49 48 47 R = 0.307, Min.fun. = 0.170, = 0.830, Ra = 0.121 Try 80, CC All/Weak 68.77 / 58.23, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 81:20/t Peaks 99 98 98 90 86 78 70 67 61 61 58 55 55 50 49 46 45 45 44 R = 0.281, Min.fun. = 0.138, = 0.824, Ra = 0.110 Try 81:40 Peaks 99 80 79 68 67 65 62 57 56 56 55 55 54 51 46 45 43 43 42 42 R = 0.305, Min.fun. = 0.162, = 0.833, Ra = 0.131 Try 81, CC All/Weak 68.05 / 56.82, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 82:20/t Peaks 99 57 55 54 46 44 44 42 37 36 35 33 32 32 30 29 29 29 28 R = 0.349, Min.fun. = 0.125, = 0.863, Ra = 0.125 Try 82:40 Peaks 99 99 92 88 85 85 85 80 78 76 72 72 71 68 68 64 63 58 58 56 R = 0.223, Min.fun. = 0.162, = 0.807, Ra = 0.111 Try 82, CC All/Weak 73.99 / 64.18, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 83:20/t Peaks 99 93 84 78 72 63 61 55 52 51 48 46 40 38 37 36 35 34 33 R = 0.372, Min.fun. = 0.174, = 0.786, Ra = 0.169 Try 83:40 Peaks 99 97 92 87 87 82 80 72 72 66 66 64 63 63 63 56 55 54 53 52 R = 0.269, Min.fun. = 0.151, = 0.809, Ra = 0.117 Try 83, CC All/Weak 69.60 / 58.38, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 84:20/t Peaks 99 83 74 72 62 59 52 52 50 49 47 46 45 44 43 42 42 41 40 R = 0.363, Min.fun. = 0.142, = 0.799, Ra = 0.155 Try 84:40 Peaks 99 85 78 73 73 68 64 63 61 60 58 57 53 51 51 51 50 49 49 48 R = 0.284, Min.fun. = 0.155, = 0.813, Ra = 0.123 Try 84, CC All/Weak 69.61 / 58.81, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 85:20/t Peaks 99 66 58 56 51 51 49 48 48 42 40 40 39 39 39 36 34 34 31 R = 0.420, Min.fun. = 0.160, = 0.779, Ra = 0.180 Try 85:40 Peaks 99 89 85 85 84 83 80 74 73 71 71 69 68 68 67 64 61 61 60 60 R = 0.286, Min.fun. = 0.140, = 0.795, Ra = 0.131 Try 85, CC All/Weak 69.51 / 58.47, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 86:20/t Peaks 99 60 55 54 51 49 46 45 42 40 36 35 34 33 33 33 32 31 31 R = 0.266, Min.fun. = 0.117, = 0.860, Ra = 0.096 Try 86:40 Peaks 99 86 78 72 67 66 65 63 62 60 57 55 53 51 49 49 47 47 47 46 R = 0.277, Min.fun. = 0.198, = 0.779, Ra = 0.155 Try 86, CC All/Weak 66.72 / 54.82, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 87:20/t Peaks 99 92 87 83 73 70 68 67 60 57 53 50 50 49 47 47 45 41 39 R = 0.316, Min.fun. = 0.168, = 0.782, Ra = 0.176 Try 87:40 Peaks 99 94 85 83 82 78 75 71 68 66 66 62 61 60 58 56 56 56 55 52 R = 0.228, Min.fun. = 0.120, = 0.829, Ra = 0.106 Try 87, CC All/Weak 74.29 / 64.90, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 88:20/t Peaks 99 49 47 47 45 45 40 40 39 38 38 36 35 34 34 33 33 33 33 R = 0.358, Min.fun. = 0.112, = 0.840, Ra = 0.124 Try 88:40 Peaks 99 98 81 74 72 69 68 66 64 63 59 59 57 55 54 50 49 46 45 44 R = 0.289, Min.fun. = 0.148, = 0.805, Ra = 0.137 Try 88, CC All/Weak 65.32 / 52.39, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 89:20/t Peaks 99 63 62 60 60 52 48 45 44 43 41 40 38 37 37 35 34 33 33 R = 0.272, Min.fun. = 0.125, = 0.837, Ra = 0.124 Try 89:40 Peaks 99 86 82 82 74 73 72 70 70 70 68 67 66 62 56 54 54 53 51 51 R = 0.289, Min.fun. = 0.166, = 0.793, Ra = 0.141 Try 89, CC All/Weak 67.28 / 55.06, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 90:20/t Peaks 99 96 90 73 65 60 59 59 58 58 56 53 50 50 47 46 46 45 43 R = 0.308, Min.fun. = 0.138, = 0.803, Ra = 0.131 Try 90:40 Peaks 99 97 94 93 93 87 81 80 80 74 70 69 65 64 62 58 58 57 56 56 R = 0.237, Min.fun. = 0.151, = 0.808, Ra = 0.117 Try 90, CC All/Weak 72.58 / 62.59, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 91:20/t Peaks 99 91 81 70 64 60 56 54 49 49 44 42 40 40 40 40 39 39 38 R = 0.307, Min.fun. = 0.109, = 0.819, Ra = 0.114 Try 91:40 Peaks 99 84 83 82 77 74 73 72 70 68 67 64 64 64 57 56 56 55 55 54 R = 0.254, Min.fun. = 0.129, = 0.804, Ra = 0.111 Try 91, CC All/Weak 71.45 / 60.89, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 92:20/t Peaks 99 51 49 48 45 43 42 42 41 41 41 41 39 39 36 36 36 35 34 R = 0.345, Min.fun. = 0.152, = 0.794, Ra = 0.176 Try 92:40 Peaks 99 99 96 94 91 89 85 81 77 74 73 72 68 65 64 63 61 61 60 60 R = 0.300, Min.fun. = 0.136, = 0.812, Ra = 0.119 Try 92, CC All/Weak 69.79 / 59.36, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 93:20/t Peaks 99 98 95 83 71 69 67 62 59 56 55 54 53 51 50 49 47 47 45 R = 0.270, Min.fun. = 0.197, = 0.819, Ra = 0.145 Try 93:40 Peaks 99 94 91 91 77 77 72 69 65 64 59 57 57 56 56 55 54 54 52 51 R = 0.274, Min.fun. = 0.125, = 0.820, Ra = 0.118 Try 93, CC All/Weak 69.76 / 58.65, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 94:20/t Peaks 99 69 68 65 61 59 53 52 49 43 42 40 39 37 37 35 34 34 32 R = 0.310, Min.fun. = 0.173, = 0.854, Ra = 0.131 Try 94:40 Peaks 99 95 94 91 90 89 89 88 86 79 75 71 70 68 60 58 58 58 58 58 R = 0.228, Min.fun. = 0.135, = 0.816, Ra = 0.117 Try 94, CC All/Weak 74.04 / 64.31, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 95:20/t Peaks 99 72 65 65 59 56 51 48 47 44 42 39 38 37 35 34 34 33 32 R = 0.282, Min.fun. = 0.112, = 0.836, Ra = 0.120 Try 95:40 Peaks 99 91 87 80 70 68 68 67 61 60 56 55 52 52 51 50 47 46 45 45 R = 0.301, Min.fun. = 0.157, = 0.826, Ra = 0.122 Try 95, CC All/Weak 68.58 / 57.49, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 96:20/t Peaks 99 75 70 66 65 61 53 49 45 44 43 42 41 41 39 37 36 35 34 R = 0.331, Min.fun. = 0.117, = 0.814, Ra = 0.128 Try 96:40 Peaks 99 96 90 88 78 78 77 76 72 70 67 66 64 63 62 58 55 53 51 51 R = 0.259, Min.fun. = 0.141, = 0.825, Ra = 0.124 Try 96, CC All/Weak 72.46 / 62.39, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 97:20/t Peaks 99 71 61 58 52 50 43 43 42 40 40 40 39 37 37 35 34 34 34 R = 0.379, Min.fun. = 0.141, = 0.797, Ra = 0.162 Try 97:40 Peaks 99 98 87 77 77 76 76 72 70 69 66 64 61 61 59 58 54 51 50 49 R = 0.291, Min.fun. = 0.126, = 0.809, Ra = 0.113 Try 97, CC All/Weak 68.92 / 57.68, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 98:20/t Peaks 99 93 91 81 80 79 68 67 66 64 57 57 46 46 45 44 42 42 41 R = 0.334, Min.fun. = 0.118, = 0.824, Ra = 0.112 Try 98:40 Peaks 99 98 98 92 92 91 87 82 75 75 72 70 67 67 63 63 62 62 61 57 R = 0.278, Min.fun. = 0.193, = 0.808, Ra = 0.154 Try 98, CC All/Weak 69.28 / 58.17, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 99:20/t Peaks 99 86 81 80 75 72 68 61 60 59 55 49 49 45 44 41 40 39 39 R = 0.313, Min.fun. = 0.144, = 0.810, Ra = 0.151 Try 99:40 Peaks 99 88 81 76 75 69 65 63 62 60 58 56 56 55 55 55 53 50 50 50 R = 0.320, Min.fun. = 0.167, = 0.778, Ra = 0.163 Try 99, CC All/Weak 68.05 / 57.28, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 100:20/t Peaks 99 67 61 59 58 52 51 48 46 45 42 40 38 36 35 35 34 32 30 R = 0.298, Min.fun. = 0.163, = 0.848, Ra = 0.128 Try 100:40 Peaks 99 85 84 81 78 66 65 63 63 63 63 62 58 57 54 52 51 50 50 48 R = 0.253, Min.fun. = 0.117, = 0.819, Ra = 0.101 Try 100, CC All/Weak 69.01 / 56.92, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 101:20/t Peaks 99 94 84 83 77 64 60 59 57 49 46 44 41 39 39 39 38 38 38 R = 0.301, Min.fun. = 0.121, = 0.839, Ra = 0.111 Try 101:40 Peaks 99 93 82 75 74 72 68 66 63 59 59 57 56 52 51 51 50 50 48 47 R = 0.270, Min.fun. = 0.112, = 0.843, Ra = 0.090 Try 101, CC All/Weak 72.45 / 62.69, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 102:20/t Peaks 99 89 84 83 78 75 66 61 57 56 55 54 53 51 48 47 45 43 42 R = 0.303, Min.fun. = 0.124, = 0.823, Ra = 0.107 Try 102:40 Peaks 99 97 96 95 87 84 84 80 78 75 74 71 67 65 64 64 63 62 62 62 R = 0.233, Min.fun. = 0.166, = 0.802, Ra = 0.120 Try 102, CC All/Weak 74.91 / 65.85, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 103:20/t Peaks 99 98 98 94 91 68 62 59 57 56 55 55 51 49 49 48 45 44 40 R = 0.258, Min.fun. = 0.097, = 0.843, Ra = 0.102 Try 103:40 Peaks 99 85 84 83 77 77 73 69 68 68 67 62 62 62 62 55 53 53 51 51 R = 0.277, Min.fun. = 0.114, = 0.825, Ra = 0.092 Try 103, CC All/Weak 68.01 / 56.17, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 104:20/t Peaks 99 66 66 65 64 64 63 51 45 45 43 39 39 39 37 37 36 34 33 R = 0.278, Min.fun. = 0.154, = 0.823, Ra = 0.145 Try 104:40 Peaks 99 98 98 92 84 74 72 69 67 65 61 60 57 57 56 55 53 52 51 50 R = 0.280, Min.fun. = 0.117, = 0.828, Ra = 0.112 Try 104, CC All/Weak 68.86 / 57.40, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 105:20/t Peaks 99 59 56 53 49 47 46 42 36 35 35 35 35 34 33 32 31 29 29 R = 0.367, Min.fun. = 0.112, = 0.834, Ra = 0.113 Try 105:40 Peaks 99 96 94 87 87 87 83 79 78 75 75 74 72 69 68 65 59 57 56 52 R = 0.203, Min.fun. = 0.184, = 0.797, Ra = 0.135 Try 105, CC All/Weak 74.24 / 64.67, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 106:20/t Peaks 99 63 63 60 58 48 47 46 46 45 44 44 43 42 38 36 35 34 34 R = 0.350, Min.fun. = 0.199, = 0.784, Ra = 0.175 Try 106:40 Peaks 99 86 84 84 84 74 72 69 68 67 65 64 63 62 60 59 59 55 54 52 R = 0.246, Min.fun. = 0.123, = 0.819, Ra = 0.101 Try 106, CC All/Weak 71.09 / 60.33, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 107:20/t Peaks 99 69 64 56 56 56 55 55 45 43 41 40 40 38 37 36 36 34 33 R = 0.413, Min.fun. = 0.240, = 0.761, Ra = 0.199 Try 107:40 Peaks 99 73 66 61 60 59 58 56 55 55 51 50 49 46 44 44 42 41 41 41 R = 0.352, Min.fun. = 0.118, = 0.809, Ra = 0.135 Try 107, CC All/Weak 66.54 / 55.59, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 108:20/t Peaks 99 98 88 83 75 69 68 68 67 65 61 59 54 54 52 49 47 47 46 R = 0.253, Min.fun. = 0.125, = 0.830, Ra = 0.114 Try 108:40 Peaks 99 80 79 74 70 67 67 64 60 59 57 54 52 51 50 49 48 47 44 43 R = 0.294, Min.fun. = 0.162, = 0.787, Ra = 0.144 Try 108, CC All/Weak 69.03 / 57.83, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 109:20/t Peaks 99 86 82 82 80 80 69 69 66 63 63 61 53 51 51 48 48 47 44 R = 0.382, Min.fun. = 0.183, = 0.765, Ra = 0.173 Try 109:40 Peaks 99 95 93 89 84 72 71 71 71 69 66 64 64 60 59 58 58 57 56 56 R = 0.302, Min.fun. = 0.120, = 0.813, Ra = 0.105 Try 109, CC All/Weak 69.02 / 58.46, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 110:20/t Peaks 99 94 89 64 61 60 60 58 54 53 51 48 45 45 45 42 41 40 36 R = 0.311, Min.fun. = 0.120, = 0.852, Ra = 0.115 Try 110:40 Peaks 99 94 92 85 83 80 80 74 72 71 70 69 67 66 63 62 62 60 60 59 R = 0.290, Min.fun. = 0.099, = 0.828, Ra = 0.105 Try 110, CC All/Weak 68.35 / 56.97, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 111:20/t Peaks 99 87 73 70 68 67 62 59 58 58 57 56 51 47 45 44 44 40 39 R = 0.357, Min.fun. = 0.137, = 0.830, Ra = 0.122 Try 111:40 Peaks 99 94 94 84 84 82 81 77 77 77 76 72 69 66 62 62 61 58 57 55 R = 0.255, Min.fun. = 0.139, = 0.810, Ra = 0.112 Try 111, CC All/Weak 68.56 / 56.54, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 112:20/t Peaks 99 95 94 81 80 80 75 72 70 70 64 62 59 58 56 56 55 48 46 R = 0.263, Min.fun. = 0.231, = 0.815, Ra = 0.166 Try 112:40 Peaks 99 88 87 84 81 74 74 72 71 71 70 64 63 61 59 57 57 56 55 53 R = 0.233, Min.fun. = 0.099, = 0.834, Ra = 0.082 Try 112, CC All/Weak 71.84 / 60.89, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 113:20/t Peaks 99 88 80 73 73 72 57 57 56 53 52 51 48 47 45 44 44 44 42 R = 0.355, Min.fun. = 0.157, = 0.787, Ra = 0.168 Try 113:40 Peaks 99 73 66 60 58 58 56 56 51 51 50 50 49 48 47 47 45 42 41 38 R = 0.305, Min.fun. = 0.141, = 0.808, Ra = 0.137 Try 113, CC All/Weak 66.33 / 53.87, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 114:20/t Peaks 99 84 78 73 61 56 54 53 52 47 46 46 43 42 42 41 40 39 39 R = 0.366, Min.fun. = 0.139, = 0.799, Ra = 0.149 Try 114:40 Peaks 99 98 97 96 80 79 77 77 74 72 68 65 60 60 56 56 53 52 51 48 R = 0.295, Min.fun. = 0.151, = 0.797, Ra = 0.143 Try 114, CC All/Weak 66.71 / 54.42, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 115:20/t Peaks 99 81 80 68 67 64 64 58 57 55 51 50 47 47 45 44 44 44 41 R = 0.333, Min.fun. = 0.104, = 0.825, Ra = 0.115 Try 115:40 Peaks 99 98 87 82 80 75 74 70 66 64 58 58 53 53 52 51 50 49 48 47 R = 0.327, Min.fun. = 0.160, = 0.845, Ra = 0.120 Try 115, CC All/Weak 67.69 / 56.45, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 116:20/t Peaks 99 68 67 65 64 59 54 51 50 48 44 43 43 42 40 40 39 38 38 R = 0.315, Min.fun. = 0.156, = 0.828, Ra = 0.129 Try 116:40 Peaks 99 91 85 84 80 80 77 76 73 73 63 63 62 60 59 57 56 51 50 49 R = 0.349, Min.fun. = 0.186, = 0.774, Ra = 0.156 Try 116, CC All/Weak 64.87 / 52.55, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 117:20/t Peaks 99 61 51 49 48 47 46 46 44 44 42 40 40 37 36 36 33 33 32 R = 0.356, Min.fun. = 0.144, = 0.819, Ra = 0.138 Try 117:40 Peaks 99 96 94 91 88 83 81 78 77 76 71 70 70 68 66 65 64 61 58 57 R = 0.247, Min.fun. = 0.164, = 0.795, Ra = 0.134 Try 117, CC All/Weak 70.77 / 59.60, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 118:20/t Peaks 99 69 66 62 59 58 45 44 44 43 42 41 40 39 38 37 36 35 33 R = 0.329, Min.fun. = 0.111, = 0.823, Ra = 0.117 Try 118:40 Peaks 99 85 85 81 79 78 76 75 74 74 74 69 69 67 67 58 57 52 52 52 R = 0.277, Min.fun. = 0.183, = 0.808, Ra = 0.126 Try 118, CC All/Weak 69.75 / 58.91, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 119:20/t Peaks 99 62 60 54 54 49 48 47 46 45 43 40 39 37 36 35 35 34 33 R = 0.392, Min.fun. = 0.119, = 0.821, Ra = 0.142 Try 119:40 Peaks 99 89 83 83 79 76 68 66 61 60 56 56 55 54 53 52 51 49 48 46 R = 0.287, Min.fun. = 0.126, = 0.828, Ra = 0.100 Try 119, CC All/Weak 68.46 / 56.76, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 120:20/t Peaks 99 80 70 67 60 59 57 56 45 44 42 40 40 39 38 34 33 31 29 R = 0.255, Min.fun. = 0.108, = 0.872, Ra = 0.098 Try 120:40 Peaks 99 96 93 86 83 80 77 77 75 73 71 67 66 64 63 62 61 59 58 54 R = 0.292, Min.fun. = 0.202, = 0.758, Ra = 0.177 Try 120, CC All/Weak 67.58 / 56.26, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 121:20/t Peaks 99 92 76 65 59 58 56 55 54 50 49 49 49 45 45 45 45 39 38 R = 0.277, Min.fun. = 0.092, = 0.829, Ra = 0.106 Try 121:40 Peaks 99 94 80 80 79 74 73 73 73 72 69 68 66 65 64 63 60 57 53 52 R = 0.262, Min.fun. = 0.119, = 0.797, Ra = 0.124 Try 121, CC All/Weak 70.81 / 60.10, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 122:20/t Peaks 99 89 87 80 69 60 59 59 58 56 55 51 47 45 44 44 44 43 41 R = 0.313, Min.fun. = 0.104, = 0.827, Ra = 0.113 Try 122:40 Peaks 99 95 80 79 78 74 74 68 65 60 59 58 57 55 55 53 51 49 49 48 R = 0.259, Min.fun. = 0.193, = 0.818, Ra = 0.143 Try 122, CC All/Weak 69.51 / 58.58, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 123:20/t Peaks 99 75 70 69 64 63 54 53 52 46 45 45 44 42 40 40 40 38 37 R = 0.349, Min.fun. = 0.145, = 0.810, Ra = 0.155 Try 123:40 Peaks 99 84 78 76 74 74 72 67 67 66 65 63 60 59 53 52 51 49 48 47 R = 0.231, Min.fun. = 0.100, = 0.835, Ra = 0.090 Try 123, CC All/Weak 73.19 / 63.13, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 124:20/t Peaks 99 88 59 57 55 54 51 50 47 42 40 36 35 34 34 34 33 33 32 R = 0.449, Min.fun. = 0.190, = 0.753, Ra = 0.222 Try 124:40 Peaks 99 69 67 66 63 60 58 53 53 53 51 51 51 47 47 45 44 41 41 41 R = 0.255, Min.fun. = 0.113, = 0.813, Ra = 0.117 Try 124, CC All/Weak 67.69 / 55.01, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 125:20/t Peaks 99 55 53 50 49 49 46 44 44 43 42 40 39 39 39 37 36 35 35 R = 0.332, Min.fun. = 0.136, = 0.789, Ra = 0.159 Try 125:40 Peaks 99 97 79 77 76 76 73 71 71 70 69 68 63 60 58 57 56 54 52 52 R = 0.299, Min.fun. = 0.193, = 0.791, Ra = 0.151 Try 125, CC All/Weak 67.28 / 55.58, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 126:20/t Peaks 99 89 87 77 73 73 72 69 67 62 59 58 52 51 51 49 45 45 45 R = 0.329, Min.fun. = 0.122, = 0.810, Ra = 0.121 Try 126:40 Peaks 99 94 90 84 80 79 77 76 72 69 68 64 63 62 60 58 55 55 54 53 R = 0.344, Min.fun. = 0.145, = 0.810, Ra = 0.111 Try 126, CC All/Weak 68.87 / 58.37, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 127:20/t Peaks 99 86 72 59 58 57 55 55 54 52 51 45 41 41 41 40 40 39 38 R = 0.422, Min.fun. = 0.210, = 0.755, Ra = 0.192 Try 127:40 Peaks 99 86 85 83 70 70 68 67 65 65 63 62 60 59 57 56 54 54 53 51 R = 0.279, Min.fun. = 0.155, = 0.802, Ra = 0.134 Try 127, CC All/Weak 69.84 / 58.75, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 128:20/t Peaks 99 85 65 63 63 61 60 58 57 52 49 48 46 45 44 43 41 39 38 R = 0.314, Min.fun. = 0.156, = 0.795, Ra = 0.158 Try 128:40 Peaks 99 95 87 79 69 68 67 66 65 64 62 61 61 61 59 58 58 56 49 45 R = 0.339, Min.fun. = 0.147, = 0.790, Ra = 0.133 Try 128, CC All/Weak 67.82 / 57.07, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 129:20/t Peaks 99 96 74 70 56 55 53 51 50 48 47 46 45 44 43 39 38 38 36 R = 0.341, Min.fun. = 0.113, = 0.830, Ra = 0.115 Try 129:40 Peaks 99 92 92 91 84 84 83 82 74 74 73 73 72 71 71 61 61 60 55 54 R = 0.334, Min.fun. = 0.250, = 0.747, Ra = 0.195 Try 129, CC All/Weak 65.43 / 53.30, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 130:20/t Peaks 99 89 73 73 70 67 65 61 56 51 51 50 49 48 44 43 39 37 37 R = 0.277, Min.fun. = 0.120, = 0.831, Ra = 0.123 Try 130:40 Peaks 99 66 65 65 58 57 57 56 54 54 53 52 50 50 49 46 45 45 41 37 R = 0.317, Min.fun. = 0.120, = 0.820, Ra = 0.126 Try 130, CC All/Weak 64.67 / 51.76, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 131:20/t Peaks 99 89 84 80 75 75 69 68 66 61 59 56 46 45 44 43 41 39 39 R = 0.322, Min.fun. = 0.131, = 0.807, Ra = 0.122 Try 131:40 Peaks 99 91 85 84 77 73 72 67 66 63 63 63 61 61 60 60 57 54 50 50 R = 0.272, Min.fun. = 0.120, = 0.825, Ra = 0.111 Try 131, CC All/Weak 70.95 / 60.44, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 132:20/t Peaks 99 88 78 69 68 65 65 64 56 54 54 54 52 52 50 47 46 44 42 R = 0.371, Min.fun. = 0.253, = 0.765, Ra = 0.179 Try 132:40 Peaks 99 70 68 68 68 61 60 54 54 50 50 50 48 48 47 47 46 46 45 44 R = 0.299, Min.fun. = 0.158, = 0.798, Ra = 0.149 Try 132, CC All/Weak 68.33 / 56.98, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 133:20/t Peaks 99 97 89 80 79 76 68 61 59 59 58 57 55 55 47 46 44 43 41 R = 0.295, Min.fun. = 0.119, = 0.816, Ra = 0.116 Try 133:40 Peaks 99 92 85 78 74 69 69 69 69 67 66 62 62 61 58 56 49 48 46 45 R = 0.248, Min.fun. = 0.112, = 0.841, Ra = 0.100 Try 133, CC All/Weak 72.19 / 62.02, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 134:20/t Peaks 99 88 78 77 75 74 73 70 61 58 58 54 54 51 50 42 41 41 40 R = 0.239, Min.fun. = 0.104, = 0.841, Ra = 0.102 Try 134:40 Peaks 99 94 82 80 78 77 76 74 70 66 64 63 63 62 58 57 56 56 55 55 R = 0.360, Min.fun. = 0.239, = 0.773, Ra = 0.187 Try 134, CC All/Weak 67.28 / 57.06, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 135:20/t Peaks 99 82 81 68 64 60 57 53 52 47 46 43 43 43 42 39 36 35 34 R = 0.402, Min.fun. = 0.140, = 0.810, Ra = 0.155 Try 135:40 Peaks 99 74 69 66 64 63 62 61 57 57 57 57 56 55 54 53 53 52 50 49 R = 0.295, Min.fun. = 0.147, = 0.778, Ra = 0.154 Try 135, CC All/Weak 70.32 / 59.93, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 136:20/t Peaks 99 95 81 77 62 61 60 58 58 54 50 45 38 38 37 37 37 36 36 R = 0.306, Min.fun. = 0.143, = 0.831, Ra = 0.141 Try 136:40 Peaks 99 90 71 61 60 59 58 57 56 53 52 51 50 49 48 47 47 46 45 43 R = 0.320, Min.fun. = 0.179, = 0.800, Ra = 0.160 Try 136, CC All/Weak 67.73 / 56.59, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 137:20/t Peaks 99 92 80 79 72 68 59 58 53 51 49 48 47 47 45 44 40 38 37 R = 0.305, Min.fun. = 0.125, = 0.855, Ra = 0.115 Try 137:40 Peaks 99 95 89 79 77 74 66 60 60 60 59 59 54 54 53 53 51 48 47 45 R = 0.285, Min.fun. = 0.165, = 0.805, Ra = 0.135 Try 137, CC All/Weak 68.03 / 56.88, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 138:20/t Peaks 99 74 66 55 54 54 52 47 47 46 44 42 42 41 40 40 40 39 38 R = 0.327, Min.fun. = 0.107, = 0.810, Ra = 0.128 Try 138:40 Peaks 99 98 98 94 92 86 85 78 78 77 74 74 73 73 69 68 65 62 57 56 R = 0.271, Min.fun. = 0.145, = 0.796, Ra = 0.125 Try 138, CC All/Weak 68.38 / 56.65, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 139:20/t Peaks 99 94 93 92 82 82 78 78 77 76 63 62 60 56 51 50 49 48 47 R = 0.277, Min.fun. = 0.196, = 0.809, Ra = 0.152 Try 139:40 Peaks 99 95 93 92 86 81 80 80 77 75 71 68 65 63 63 63 60 60 60 56 R = 0.244, Min.fun. = 0.110, = 0.825, Ra = 0.094 Try 139, CC All/Weak 74.57 / 65.36, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 140:20/t Peaks 99 53 52 50 44 43 43 43 41 40 37 37 37 36 35 33 32 31 31 R = 0.386, Min.fun. = 0.164, = 0.776, Ra = 0.185 Try 140:40 Peaks 99 82 81 76 70 67 67 65 62 62 61 60 57 56 56 54 51 51 49 47 R = 0.322, Min.fun. = 0.134, = 0.803, Ra = 0.130 Try 140, CC All/Weak 69.75 / 59.73, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 141:20/t Peaks 99 87 81 77 76 74 63 61 59 56 54 53 50 47 42 37 37 35 35 R = 0.255, Min.fun. = 0.112, = 0.844, Ra = 0.090 Try 141:40 Peaks 99 95 85 83 81 80 79 79 74 74 74 73 73 73 72 67 57 57 54 54 R = 0.291, Min.fun. = 0.172, = 0.768, Ra = 0.164 Try 141, CC All/Weak 67.65 / 55.79, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 142:20/t Peaks 99 90 87 73 72 70 70 70 69 62 52 49 48 48 47 44 43 41 38 R = 0.358, Min.fun. = 0.149, = 0.802, Ra = 0.134 Try 142:40 Peaks 99 98 96 95 94 77 76 75 74 73 71 70 69 68 67 66 65 63 58 57 R = 0.298, Min.fun. = 0.163, = 0.801, Ra = 0.132 Try 142, CC All/Weak 68.52 / 57.03, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 143:20/t Peaks 99 95 84 70 68 68 65 64 63 52 51 51 49 49 48 47 46 46 45 R = 0.363, Min.fun. = 0.257, = 0.744, Ra = 0.214 Try 143:40 Peaks 99 98 94 84 82 82 79 78 75 71 68 68 67 67 61 59 59 55 54 54 R = 0.249, Min.fun. = 0.135, = 0.811, Ra = 0.119 Try 143, CC All/Weak 73.07 / 63.47, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 144:20/t Peaks 99 94 90 89 86 84 74 67 65 64 63 61 61 58 58 52 51 48 47 R = 0.296, Min.fun. = 0.190, = 0.793, Ra = 0.156 Try 144:40 Peaks 99 93 90 89 86 85 78 75 74 72 72 70 68 65 63 61 57 56 56 54 R = 0.264, Min.fun. = 0.117, = 0.828, Ra = 0.104 Try 144, CC All/Weak 73.63 / 64.59, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 145:20/t Peaks 99 89 80 78 70 69 58 57 56 54 54 52 51 51 47 46 45 44 43 R = 0.309, Min.fun. = 0.124, = 0.811, Ra = 0.128 Try 145:40 Peaks 99 91 85 84 83 79 78 69 64 63 62 61 60 60 56 51 51 48 47 47 R = 0.284, Min.fun. = 0.179, = 0.802, Ra = 0.142 Try 145, CC All/Weak 69.77 / 58.78, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 146:20/t Peaks 99 95 83 76 70 67 59 56 55 54 52 52 51 48 46 43 42 42 41 R = 0.372, Min.fun. = 0.128, = 0.799, Ra = 0.137 Try 146:40 Peaks 99 86 78 71 71 71 69 67 65 60 58 57 55 55 55 54 51 48 47 46 R = 0.290, Min.fun. = 0.110, = 0.838, Ra = 0.103 Try 146, CC All/Weak 71.61 / 61.75, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 147:20/t Peaks 99 98 77 69 62 59 56 54 54 48 47 46 44 42 40 40 39 36 35 R = 0.339, Min.fun. = 0.178, = 0.809, Ra = 0.159 Try 147:40 Peaks 99 95 81 79 77 73 64 62 59 58 57 56 54 51 49 47 47 46 44 44 R = 0.238, Min.fun. = 0.144, = 0.828, Ra = 0.122 Try 147, CC All/Weak 66.99 / 54.19, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 148:20/t Peaks 99 95 83 65 60 58 53 52 51 47 47 46 45 44 44 44 43 39 39 R = 0.376, Min.fun. = 0.111, = 0.826, Ra = 0.118 Try 148:40 Peaks 99 94 87 87 84 84 80 80 77 76 73 72 72 69 66 65 61 61 60 60 R = 0.231, Min.fun. = 0.171, = 0.799, Ra = 0.123 Try 148, CC All/Weak 74.80 / 65.52, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 149:20/t Peaks 99 96 92 83 82 73 71 63 62 62 61 55 54 52 49 48 47 46 45 R = 0.344, Min.fun. = 0.137, = 0.802, Ra = 0.115 Try 149:40 Peaks 99 90 85 82 78 72 71 70 69 69 68 63 61 57 53 52 52 51 48 47 R = 0.300, Min.fun. = 0.116, = 0.837, Ra = 0.104 Try 149, CC All/Weak 68.37 / 56.86, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 150:20/t Peaks 99 65 65 62 61 57 54 52 47 46 46 45 45 44 43 40 39 38 37 R = 0.343, Min.fun. = 0.150, = 0.791, Ra = 0.159 Try 150:40 Peaks 99 83 83 78 77 76 75 68 68 65 61 60 60 59 59 58 58 52 52 43 R = 0.259, Min.fun. = 0.136, = 0.825, Ra = 0.119 Try 150, CC All/Weak 70.34 / 59.07, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 151:20/t Peaks 99 89 84 64 60 59 58 57 55 50 48 47 46 46 45 45 44 40 40 R = 0.330, Min.fun. = 0.136, = 0.804, Ra = 0.140 Try 151:40 Peaks 99 85 79 78 75 73 73 71 70 68 65 65 63 61 57 56 52 51 49 48 R = 0.281, Min.fun. = 0.146, = 0.795, Ra = 0.127 Try 151, CC All/Weak 69.49 / 58.53, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 152:20/t Peaks 99 66 63 61 60 58 56 56 55 54 54 53 51 44 42 42 41 40 37 R = 0.347, Min.fun. = 0.137, = 0.795, Ra = 0.147 Try 152:40 Peaks 99 98 94 88 82 81 76 72 72 72 69 68 67 67 61 59 58 57 56 55 R = 0.296, Min.fun. = 0.181, = 0.807, Ra = 0.139 Try 152, CC All/Weak 67.88 / 56.19, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 153:20/t Peaks 99 99 83 72 69 68 64 61 61 58 57 57 57 55 54 47 47 46 40 R = 0.343, Min.fun. = 0.178, = 0.786, Ra = 0.160 Try 153:40 Peaks 99 76 69 67 66 66 65 59 56 56 55 54 54 53 52 48 48 44 42 42 R = 0.294, Min.fun. = 0.144, = 0.804, Ra = 0.150 Try 153, CC All/Weak 68.77 / 57.64, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 154:20/t Peaks 99 53 53 53 48 47 46 42 39 38 38 38 38 38 36 35 34 32 31 R = 0.333, Min.fun. = 0.133, = 0.829, Ra = 0.126 Try 154:40 Peaks 99 90 84 81 80 78 76 73 68 63 63 62 58 57 52 50 50 49 48 48 R = 0.280, Min.fun. = 0.164, = 0.792, Ra = 0.154 Try 154, CC All/Weak 69.88 / 59.28, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 155:20/t Peaks 99 71 69 55 55 54 53 52 48 48 48 46 46 45 38 36 36 33 32 R = 0.267, Min.fun. = 0.113, = 0.842, Ra = 0.101 Try 155:40 Peaks 99 93 89 81 79 75 69 65 65 61 58 56 55 55 54 54 51 51 50 48 R = 0.253, Min.fun. = 0.110, = 0.830, Ra = 0.093 Try 155, CC All/Weak 71.26 / 60.55, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 156:20/t Peaks 99 93 91 89 88 85 82 82 77 67 65 64 62 60 55 52 45 39 39 R = 0.319, Min.fun. = 0.111, = 0.824, Ra = 0.107 Try 156:40 Peaks 99 93 82 80 80 74 65 65 64 61 61 60 59 59 59 59 57 50 50 50 R = 0.302, Min.fun. = 0.123, = 0.811, Ra = 0.113 Try 156, CC All/Weak 68.96 / 58.03, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 157:20/t Peaks 99 64 56 52 50 48 46 45 44 44 43 41 40 37 35 33 33 33 33 R = 0.380, Min.fun. = 0.138, = 0.812, Ra = 0.133 Try 157:40 Peaks 99 98 88 81 81 79 77 75 74 73 72 71 65 64 58 56 55 54 54 53 R = 0.224, Min.fun. = 0.130, = 0.817, Ra = 0.117 Try 157, CC All/Weak 73.11 / 62.97, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 158:20/t Peaks 99 96 92 78 75 71 71 69 59 58 54 54 53 52 48 46 46 42 41 R = 0.286, Min.fun. = 0.111, = 0.826, Ra = 0.107 Try 158:40 Peaks 99 82 81 72 67 65 59 59 58 57 57 56 54 53 51 50 49 47 46 46 R = 0.265, Min.fun. = 0.110, = 0.825, Ra = 0.104 Try 158, CC All/Weak 70.70 / 60.12, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 159:20/t Peaks 99 96 94 83 72 72 71 69 63 62 60 59 51 50 45 43 42 42 42 R = 0.270, Min.fun. = 0.125, = 0.833, Ra = 0.118 Try 159:40 Peaks 99 99 99 93 90 89 87 82 81 76 76 75 74 69 68 68 65 62 60 56 R = 0.245, Min.fun. = 0.155, = 0.802, Ra = 0.118 Try 159, CC All/Weak 72.51 / 62.42, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 160:20/t Peaks 99 90 69 67 63 59 56 50 47 47 46 45 45 43 40 37 37 37 37 R = 0.366, Min.fun. = 0.151, = 0.796, Ra = 0.170 Try 160:40 Peaks 99 84 80 80 68 66 65 64 62 62 62 61 57 57 53 50 48 47 47 45 R = 0.244, Min.fun. = 0.097, = 0.840, Ra = 0.088 Try 160, CC All/Weak 71.91 / 61.47, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 161:20/t Peaks 99 79 68 58 56 54 54 53 47 46 46 45 45 43 41 40 39 36 35 R = 0.250, Min.fun. = 0.082, = 0.824, Ra = 0.101 Try 161:40 Peaks 99 93 87 80 79 77 73 71 71 70 69 69 66 65 64 62 55 55 53 52 R = 0.267, Min.fun. = 0.190, = 0.793, Ra = 0.155 Try 161, CC All/Weak 68.91 / 57.50, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 162:20/t Peaks 99 86 78 60 58 56 50 47 44 43 43 41 37 37 36 36 32 32 32 R = 0.301, Min.fun. = 0.102, = 0.840, Ra = 0.095 Try 162:40 Peaks 99 85 85 85 82 82 79 72 71 71 68 65 61 59 59 58 57 56 54 54 R = 0.249, Min.fun. = 0.142, = 0.814, Ra = 0.116 Try 162, CC All/Weak 73.36 / 63.87, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 163:20/t Peaks 99 93 90 88 86 81 79 72 71 69 68 66 64 61 61 57 54 47 43 R = 0.357, Min.fun. = 0.204, = 0.792, Ra = 0.156 Try 163:40 Peaks 99 95 87 84 79 79 78 76 75 73 72 71 68 67 66 64 61 57 57 55 R = 0.315, Min.fun. = 0.174, = 0.776, Ra = 0.155 Try 163, CC All/Weak 67.23 / 55.72, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 164:20/t Peaks 99 84 74 71 70 57 51 51 50 47 43 42 42 41 41 41 38 34 34 R = 0.357, Min.fun. = 0.164, = 0.786, Ra = 0.161 Try 164:40 Peaks 99 98 96 94 90 82 80 78 78 78 75 74 71 68 67 66 64 64 63 60 R = 0.270, Min.fun. = 0.165, = 0.787, Ra = 0.138 Try 164, CC All/Weak 69.06 / 57.76, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 165:20/t Peaks 99 53 51 48 44 43 43 42 41 39 39 38 36 34 34 34 34 33 33 R = 0.340, Min.fun. = 0.106, = 0.838, Ra = 0.114 Try 165:40 Peaks 99 62 61 60 59 58 57 55 51 51 51 51 50 48 46 45 45 44 44 42 R = 0.316, Min.fun. = 0.154, = 0.787, Ra = 0.157 Try 165, CC All/Weak 67.83 / 56.51, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 166:20/t Peaks 99 78 77 77 59 56 54 49 49 47 46 45 42 42 41 40 38 34 33 R = 0.306, Min.fun. = 0.110, = 0.831, Ra = 0.100 Try 166:40 Peaks 99 99 98 97 87 80 74 70 68 67 63 62 61 60 58 56 55 51 50 49 R = 0.301, Min.fun. = 0.126, = 0.822, Ra = 0.116 Try 166, CC All/Weak 69.30 / 58.70, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 167:20/t Peaks 99 76 66 63 61 57 57 56 55 51 51 49 46 43 41 40 40 39 37 R = 0.331, Min.fun. = 0.139, = 0.824, Ra = 0.126 Try 167:40 Peaks 99 92 91 82 76 72 72 67 66 64 64 63 63 61 55 54 51 50 50 49 R = 0.252, Min.fun. = 0.140, = 0.811, Ra = 0.117 Try 167, CC All/Weak 73.68 / 64.43, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 168:20/t Peaks 99 68 64 64 60 58 49 48 46 44 44 44 41 41 41 41 38 36 34 R = 0.402, Min.fun. = 0.138, = 0.812, Ra = 0.157 Try 168:40 Peaks 99 83 83 77 77 74 68 66 63 60 59 59 58 58 58 57 55 53 51 48 R = 0.259, Min.fun. = 0.150, = 0.792, Ra = 0.143 Try 168, CC All/Weak 69.18 / 57.78, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 169:20/t Peaks 99 77 70 70 67 59 55 54 53 50 50 49 48 46 45 44 40 38 37 R = 0.323, Min.fun. = 0.108, = 0.827, Ra = 0.103 Try 169:40 Peaks 99 96 88 83 81 81 73 71 69 67 66 62 61 59 58 55 54 53 53 51 R = 0.283, Min.fun. = 0.107, = 0.823, Ra = 0.098 Try 169, CC All/Weak 69.29 / 58.11, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 170:20/t Peaks 99 97 92 77 70 60 59 58 51 48 46 45 44 43 43 43 40 38 35 R = 0.313, Min.fun. = 0.103, = 0.850, Ra = 0.107 Try 170:40 Peaks 99 84 82 78 74 72 71 70 70 69 69 65 61 61 56 55 54 53 51 49 R = 0.300, Min.fun. = 0.161, = 0.785, Ra = 0.140 Try 170, CC All/Weak 68.73 / 57.66, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 171:20/t Peaks 99 95 93 73 57 57 52 50 49 49 48 48 47 46 45 44 44 40 39 R = 0.304, Min.fun. = 0.186, = 0.829, Ra = 0.147 Try 171:40 Peaks 99 79 76 67 67 64 63 62 60 56 55 54 52 52 49 48 45 43 43 43 R = 0.269, Min.fun. = 0.113, = 0.842, Ra = 0.089 Try 171, CC All/Weak 70.22 / 59.03, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 172:20/t Peaks 99 68 60 58 58 52 51 49 48 46 45 45 43 42 40 40 39 35 34 R = 0.297, Min.fun. = 0.155, = 0.845, Ra = 0.123 Try 172:40 Peaks 99 99 95 89 76 72 71 70 67 62 60 56 54 53 53 51 51 51 50 49 R = 0.310, Min.fun. = 0.117, = 0.842, Ra = 0.111 Try 172, CC All/Weak 66.58 / 54.79, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 173:20/t Peaks 99 77 72 64 63 60 57 55 53 47 46 44 44 44 43 41 35 34 34 R = 0.318, Min.fun. = 0.148, = 0.805, Ra = 0.125 Try 173:40 Peaks 99 98 96 93 83 80 80 74 67 65 63 62 61 59 58 58 57 57 57 55 R = 0.284, Min.fun. = 0.145, = 0.814, Ra = 0.127 Try 173, CC All/Weak 67.77 / 55.95, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 174:20/t Peaks 99 93 83 77 76 70 64 62 59 57 55 55 53 49 48 47 47 46 41 R = 0.338, Min.fun. = 0.118, = 0.821, Ra = 0.120 Try 174:40 Peaks 99 88 82 77 74 74 67 64 60 59 52 51 49 47 47 44 44 42 42 42 R = 0.267, Min.fun. = 0.136, = 0.846, Ra = 0.116 Try 174, CC All/Weak 68.75 / 57.34, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 175:20/t Peaks 99 85 75 62 62 58 58 52 49 47 47 46 42 41 40 37 35 35 33 R = 0.321, Min.fun. = 0.145, = 0.797, Ra = 0.151 Try 175:40 Peaks 99 90 87 82 82 81 78 71 69 68 66 66 66 64 63 62 60 59 59 56 R = 0.295, Min.fun. = 0.127, = 0.807, Ra = 0.117 Try 175, CC All/Weak 70.57 / 60.33, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 176:20/t Peaks 99 96 85 77 73 64 63 60 59 57 53 52 48 47 45 45 42 39 37 R = 0.302, Min.fun. = 0.117, = 0.824, Ra = 0.112 Try 176:40 Peaks 99 97 95 94 92 88 87 87 86 78 75 73 71 70 69 67 64 64 60 58 R = 0.273, Min.fun. = 0.140, = 0.813, Ra = 0.114 Try 176, CC All/Weak 71.54 / 61.07, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 177:20/t Peaks 99 72 62 58 50 47 47 45 45 42 39 39 37 37 36 36 35 34 34 R = 0.314, Min.fun. = 0.137, = 0.859, Ra = 0.127 Try 177:40 Peaks 99 86 84 75 71 71 70 62 59 58 58 56 54 53 51 51 50 50 49 46 R = 0.295, Min.fun. = 0.155, = 0.808, Ra = 0.125 Try 177, CC All/Weak 65.79 / 53.29, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 178:20/t Peaks 99 90 85 73 64 61 59 57 54 51 47 45 45 43 42 41 41 41 40 R = 0.330, Min.fun. = 0.154, = 0.794, Ra = 0.152 Try 178:40 Peaks 99 97 88 83 83 81 72 67 66 65 64 62 62 61 61 61 60 55 52 49 R = 0.319, Min.fun. = 0.141, = 0.808, Ra = 0.114 Try 178, CC All/Weak 68.39 / 57.56, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 179:20/t Peaks 99 79 66 66 61 61 60 59 58 55 54 50 43 43 38 38 37 35 35 R = 0.330, Min.fun. = 0.121, = 0.811, Ra = 0.132 Try 179:40 Peaks 99 89 88 86 77 76 74 73 70 68 65 64 64 60 56 55 54 54 50 50 R = 0.283, Min.fun. = 0.145, = 0.801, Ra = 0.130 Try 179, CC All/Weak 69.29 / 58.04, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 180:20/t Peaks 99 76 65 63 53 45 45 43 41 39 37 37 36 34 33 32 31 31 29 R = 0.304, Min.fun. = 0.153, = 0.845, Ra = 0.162 Try 180:40 Peaks 99 97 86 81 77 73 68 66 62 58 55 55 55 52 45 45 45 43 42 41 R = 0.282, Min.fun. = 0.124, = 0.845, Ra = 0.101 Try 180, CC All/Weak 69.05 / 57.83, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 181:20/t Peaks 99 87 82 69 65 61 57 51 50 48 47 44 40 39 39 38 37 34 34 R = 0.270, Min.fun. = 0.166, = 0.821, Ra = 0.149 Try 181:40 Peaks 99 94 87 85 75 73 64 64 62 60 59 58 58 58 57 54 52 51 50 47 R = 0.300, Min.fun. = 0.131, = 0.807, Ra = 0.132 Try 181, CC All/Weak 68.96 / 58.10, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 182:20/t Peaks 99 99 92 87 79 75 65 60 56 52 50 50 49 47 44 43 43 42 42 R = 0.297, Min.fun. = 0.124, = 0.808, Ra = 0.127 Try 182:40 Peaks 99 85 84 79 76 76 76 75 75 74 72 70 66 63 61 59 56 55 54 53 R = 0.229, Min.fun. = 0.091, = 0.833, Ra = 0.082 Try 182, CC All/Weak 73.29 / 62.89, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 183:20/t Peaks 99 96 66 62 58 57 57 56 55 54 54 50 47 43 41 40 38 37 36 R = 0.389, Min.fun. = 0.136, = 0.800, Ra = 0.146 Try 183:40 Peaks 99 85 83 82 78 76 75 70 70 68 66 65 62 62 56 53 51 51 50 50 R = 0.248, Min.fun. = 0.090, = 0.840, Ra = 0.083 Try 183, CC All/Weak 72.18 / 61.70, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 184:20/t Peaks 99 94 77 70 65 62 61 57 56 56 55 54 52 52 51 44 41 39 39 R = 0.270, Min.fun. = 0.082, = 0.849, Ra = 0.082 Try 184:40 Peaks 99 68 60 59 56 54 54 53 52 50 47 47 46 45 45 44 44 44 40 39 R = 0.334, Min.fun. = 0.116, = 0.822, Ra = 0.120 Try 184, CC All/Weak 66.89 / 55.76, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 185:20/t Peaks 99 66 62 54 51 49 48 46 44 44 42 42 41 40 38 35 35 27 27 R = 0.344, Min.fun. = 0.106, = 0.831, Ra = 0.103 Try 185:40 Peaks 99 97 95 95 93 88 84 80 78 77 74 73 72 69 68 66 65 65 65 63 R = 0.291, Min.fun. = 0.117, = 0.799, Ra = 0.113 Try 185, CC All/Weak 69.09 / 57.81, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 186:20/t Peaks 99 97 92 90 61 60 58 53 53 51 49 48 47 46 45 42 42 41 40 R = 0.334, Min.fun. = 0.205, = 0.812, Ra = 0.172 Try 186:40 Peaks 99 78 77 77 77 65 59 58 58 57 57 56 53 52 51 50 48 47 46 44 R = 0.285, Min.fun. = 0.151, = 0.794, Ra = 0.139 Try 186, CC All/Weak 69.40 / 58.36, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 187:20/t Peaks 99 81 76 70 56 55 54 53 52 51 49 45 38 38 37 36 35 34 34 R = 0.343, Min.fun. = 0.132, = 0.821, Ra = 0.121 Try 187:40 Peaks 99 99 90 88 76 73 71 67 65 64 62 61 60 60 57 53 53 52 49 49 R = 0.222, Min.fun. = 0.118, = 0.832, Ra = 0.085 Try 187, CC All/Weak 74.05 / 64.13, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 188:20/t Peaks 99 74 66 63 59 57 56 54 50 48 48 46 44 44 43 43 42 42 38 R = 0.305, Min.fun. = 0.117, = 0.807, Ra = 0.126 Try 188:40 Peaks 99 82 81 80 79 78 73 71 69 67 67 62 59 58 57 55 55 55 51 50 R = 0.241, Min.fun. = 0.119, = 0.827, Ra = 0.096 Try 188, CC All/Weak 71.15 / 60.01, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 189:20/t Peaks 99 94 92 80 74 70 70 67 65 61 61 59 59 58 51 47 47 46 45 R = 0.348, Min.fun. = 0.202, = 0.755, Ra = 0.206 Try 189:40 Peaks 99 88 87 84 80 78 74 73 73 71 68 65 63 63 62 59 57 53 53 52 R = 0.292, Min.fun. = 0.160, = 0.797, Ra = 0.148 Try 189, CC All/Weak 67.92 / 55.96, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 190:20/t Peaks 99 80 80 72 68 67 64 60 57 56 53 52 49 46 45 40 39 37 36 R = 0.304, Min.fun. = 0.135, = 0.797, Ra = 0.124 Try 190:40 Peaks 99 76 71 70 66 65 61 61 60 59 56 56 50 49 48 48 46 46 44 43 R = 0.248, Min.fun. = 0.126, = 0.816, Ra = 0.111 Try 190, CC All/Weak 70.17 / 58.77, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 191:20/t Peaks 99 98 97 73 67 56 52 50 49 48 46 45 45 45 43 43 40 38 38 R = 0.299, Min.fun. = 0.167, = 0.839, Ra = 0.140 Try 191:40 Peaks 99 93 88 84 84 81 74 68 67 67 66 65 65 61 61 60 60 60 56 54 R = 0.248, Min.fun. = 0.145, = 0.806, Ra = 0.121 Try 191, CC All/Weak 72.24 / 62.26, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 192:20/t Peaks 99 60 53 52 52 48 48 47 45 43 41 40 40 40 36 33 31 30 26 R = 0.327, Min.fun. = 0.122, = 0.849, Ra = 0.114 Try 192:40 Peaks 99 92 85 84 79 77 74 70 70 67 66 64 63 61 60 60 59 58 56 56 R = 0.306, Min.fun. = 0.157, = 0.780, Ra = 0.175 Try 192, CC All/Weak 67.70 / 56.47, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 193:20/t Peaks 99 95 84 84 82 70 70 65 65 58 54 54 53 50 48 46 45 43 40 R = 0.207, Min.fun. = 0.092, = 0.865, Ra = 0.080 Try 193:40 Peaks 99 71 64 59 56 56 56 55 51 50 50 50 49 44 43 41 41 41 40 39 R = 0.272, Min.fun. = 0.118, = 0.831, Ra = 0.106 Try 193, CC All/Weak 66.98 / 54.17, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 194:20/t Peaks 99 82 77 74 69 64 57 57 57 54 52 49 48 47 47 46 42 36 34 R = 0.332, Min.fun. = 0.120, = 0.813, Ra = 0.130 Try 194:40 Peaks 99 85 82 81 79 77 72 70 67 64 63 63 63 60 57 57 57 57 54 53 R = 0.275, Min.fun. = 0.151, = 0.789, Ra = 0.133 Try 194, CC All/Weak 67.82 / 55.87, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 195:20/t Peaks 99 93 90 84 74 72 70 66 63 62 60 60 58 50 49 48 48 48 47 R = 0.354, Min.fun. = 0.225, = 0.752, Ra = 0.195 Try 195:40 Peaks 99 94 93 88 86 86 79 78 71 66 65 60 59 58 57 54 53 53 51 50 R = 0.318, Min.fun. = 0.134, = 0.821, Ra = 0.120 Try 195, CC All/Weak 66.38 / 54.50, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 196:20/t Peaks 99 70 63 62 60 58 55 50 47 44 44 42 42 40 40 40 39 39 38 R = 0.398, Min.fun. = 0.137, = 0.782, Ra = 0.136 Try 196:40 Peaks 99 91 84 84 83 77 70 69 68 66 66 64 62 58 58 58 52 51 51 50 R = 0.266, Min.fun. = 0.094, = 0.813, Ra = 0.107 Try 196, CC All/Weak 67.32 / 54.58, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 197:20/t Peaks 99 69 68 60 58 55 54 53 53 52 49 47 46 45 43 41 40 39 34 R = 0.377, Min.fun. = 0.185, = 0.770, Ra = 0.194 Try 197:40 Peaks 99 98 88 88 86 84 81 81 81 76 73 70 68 67 65 64 62 58 57 55 R = 0.325, Min.fun. = 0.129, = 0.810, Ra = 0.108 Try 197, CC All/Weak 69.48 / 58.97, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 198:20/t Peaks 99 73 70 70 68 59 59 58 57 56 53 50 46 45 44 42 41 41 40 R = 0.340, Min.fun. = 0.118, = 0.816, Ra = 0.121 Try 198:40 Peaks 99 93 88 84 79 79 74 73 71 71 67 66 63 62 61 59 58 56 54 54 R = 0.296, Min.fun. = 0.163, = 0.815, Ra = 0.125 Try 198, CC All/Weak 70.04 / 59.42, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 199:20/t Peaks 99 76 73 68 60 60 55 53 45 45 45 43 41 40 39 38 36 34 31 R = 0.408, Min.fun. = 0.225, = 0.743, Ra = 0.213 Try 199:40 Peaks 99 98 94 91 85 82 80 80 73 69 67 67 65 62 61 59 58 57 51 50 R = 0.273, Min.fun. = 0.103, = 0.832, Ra = 0.089 Try 199, CC All/Weak 71.73 / 61.38, best 76.66 / 68.02, best final CC 88.17 ----------------------------------------------------------------------------- Try 200:20/t Peaks 99 93 90 84 79 62 62 61 57 56 56 55 54 50 48 47 47 47 46 R = 0.341, Min.fun. = 0.138, = 0.812, Ra = 0.130 Try 200:40 Peaks 99 87 80 80 78 74 74 74 70 66 66 62 62 61 59 56 52 49 49 48 R = 0.265, Min.fun. = 0.104, = 0.833, Ra = 0.102 Try 200, CC All/Weak 69.26 / 57.76, best 76.66 / 68.02, best final CC 88.17 ============================================================================== CPU times required in seconds ----------------------------- 0.1 - Data input and E-values 0.0 - Generate TPR 0.0 - PATS or GROP 0.0 - Full symmetry PSMF 6.0 - FIND 0.8 - PLOP 0.0 - BREF 72.8 - All FFTs 26.6 - All peak-searches 0.0 - Rest ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXD finished at 13:38:10 Total time: 135.58 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++