SAINT V8.18C PROGRAM Sorting Reflection File ============================== 03/22/13 10:34:23 Integration of uqam001 Merging input files 1 mo_uqam001_01.raw 2 mo_uqam001_02.raw 3 mo_uqam001_03.raw 4 mo_uqam001_04.raw Merging to output file: mo_uqam001_0m.raw 3602 reflections read from file 1--/home/isengard/data/uqam001/work/mo_uqam001_01.raw 3609 reflections read from file 2--/home/isengard/data/uqam001/work/mo_uqam001_02.raw 3606 reflections read from file 3--/home/isengard/data/uqam001/work/mo_uqam001_03.raw 3595 reflections read from file 4--/home/isengard/data/uqam001/work/mo_uqam001_04.raw 14412 reflections written to /home/isengard/data/uqam001/work/mo_uqam001_0m.raw Computing Reflection File Statistics ========== 03/22/13 10:34:24 Integration of uqam001 ................................................................................... Statistics for reflections in mo_uqam001_0m.raw File is in BrukerAXS area detector ASCII format Number of lines read (incl comments) = 14412 Number of reflection records read = 14412 Number of records with bad component number = 0 Number of records with bad status value = 0 Number of spots used = 14412 Number of spot components used = 14412 ................................................................................... Integration of uqam001 Statistics for sample 1 of 1 in mo_uqam001_0m.raw Lattice: P (Primitive) Point group "-1", #1 (internal number) 2 symmetry operators 1 0 0 -1 0 0 0 1 0 0-1 0 0 0 1 0 0-1 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Cell constants are constrained so that consistent sin(theta) is computed for symmetry equivalents. Components in the sample map (* marks current component) Component Wanted A B C Alpha Beta Gamma PointGp Constraints 1.1(1)* Y 10.351 11.199 11.480 117.729 107.584 95.620 -1 Triclinic Integration of uqam001 ...1.1(1): component 1 in sample 1 (component 1 in mo_uqam001_0m.raw) Det X # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 32.000 722 462 513 701 12.2 417.155 5.47 2.04 0.082 0.006 0.4 0.071 0.152 1.28 .13 .04 .03 .40 .25 .14 64.000 1623 997 1094 1597 8.8 495.745 6.53 2.05 0.078 -0.001 0.5 0.074 0.145 1.41 .12 .01 .02 .33 .25 .14 96.000 1794 1133 1213 1777 6.6 612.249 7.99 2.07 0.071 -0.001 0.5 0.057 0.130 1.56 .09 .01 .02 .28 .24 .12 128.000 1742 1122 1163 1739 4.0 802.011 10.13 2.10 0.063 -0.003 0.6 0.051 0.113 1.55 .06 .01 .02 .22 .19 .10 160.000 1669 1093 1122 1669 3.9 1096.712 13.26 2.15 0.060 0.003 0.7 0.046 0.103 1.63 .03 .01 .01 .17 .16 .10 192.000 1538 1027 1051 1538 2.3 1383.937 16.52 2.18 0.056 -0.006 0.8 0.042 0.092 1.63 .02 .01 .01 .15 .14 .09 224.000 1390 934 953 1390 2.2 1726.069 20.40 2.21 0.056 -0.007 1.0 0.040 0.086 1.60 .01 .01 .01 .13 .12 .08 256.000 1178 806 810 1178 1.1 2283.491 26.23 2.23 0.053 -0.000 1.2 0.039 0.079 1.59-.03 .00 .00 .10 .10 .09 288.000 966 657 658 966 0.4 2984.782 33.82 2.29 0.052 0.000 1.5 0.036 0.076 1.67-.01-.00 .00 .10 .08 .07 320.000 725 511 511 725 0.4 3956.553 44.25 2.38 0.051 0.003 1.9 0.035 0.074 1.64-.01 .00-.01 .09 .08 .09 352.000 526 374 374 526 0.2 5157.811 61.00 2.51 0.049 0.002 2.3 0.035 0.074 1.66-.00 .00-.01 .10 .07 .10 384.000 326 261 261 326 0.0 6068.543 79.98 2.68 0.049 0.001 3.1 0.035 0.069 1.63-.01 .01 .00 .10 .06 .11 416.000 165 137 137 165 0.0 8956.359 111.92 2.86 0.054 0.008 4.8 0.040 0.062 1.37-.00-.00-.00 .12 .06 .10 448.000 9 9 9 9 0.0 11051.933 138.46 3.40 0.036 -0.011 4.2 0.048 0.043 0.91-.02-.03-.01 .09 .05 .10 480.000 39 34 34 39 0.0 13092.208 132.98 3.14 0.053 0.006 6.0 0.058 0.048 0.85 .01-.01-.02 .14 .04 .12 512.000 Integration of uqam001 ...1.1(1): component 1 in sample 1 (component 1 in mo_uqam001_0m.raw) Det Y # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 441 376 427 436 3.9 960.032 14.63 2.06 0.059 0.004 0.8 0.041 0.100 1.76 .04 .04 .02 .20 .24 .11 32.000 661 554 630 657 3.8 1083.489 15.29 2.09 0.064 0.007 0.9 0.042 0.103 1.73 .03-.02 .02 .20 .20 .10 64.000 776 649 736 775 4.4 1348.530 17.97 2.11 0.059 0.013 1.0 0.039 0.090 1.65 .04-.00 .02 .22 .19 .12 96.000 893 750 851 873 4.3 1463.604 18.95 2.14 0.058 0.014 1.0 0.040 0.082 1.54 .04-.00 .01 .20 .17 .10 128.000 999 935 970 992 4.3 1659.461 20.20 2.18 0.056 0.006 1.0 0.040 0.087 1.62 .04 .01 .01 .21 .16 .10 160.000 1085 1029 1050 1079 4.3 1867.679 22.00 2.21 0.056 -0.005 1.1 0.036 0.084 1.62 .05 .01 .01 .21 .15 .10 192.000 1145 1056 1068 1143 4.4 2192.158 24.77 2.26 0.059 -0.003 1.2 0.038 0.087 1.64 .04 .01 .01 .22 .14 .10 224.000 1186 1086 1096 1186 4.6 2372.663 26.15 2.28 0.055 -0.000 1.1 0.037 0.081 1.46 .05 .02 .00 .22 .15 .11 256.000 1176 1076 1083 1172 2.8 2426.500 26.46 2.29 0.051 -0.004 1.1 0.039 0.084 1.64 .04 .02 .01 .22 .14 .11 288.000 1152 1067 1072 1150 3.3 2120.404 24.00 2.27 0.054 -0.010 1.1 0.040 0.082 1.54 .04 .01 .01 .22 .15 .11 320.000 1102 1038 1042 1098 3.6 1997.546 23.12 2.23 0.056 -0.007 1.1 0.038 0.087 1.66 .04 .01 .01 .22 .14 .10 352.000 1012 963 965 1010 3.5 1654.744 20.40 2.19 0.054 -0.002 1.0 0.038 0.087 1.71 .04 .01 .01 .20 .16 .11 384.000 901 865 866 900 4.6 1466.437 18.85 2.15 0.054 0.006 0.9 0.041 0.086 1.47 .05 .00 .01 .22 .18 .10 416.000 778 754 756 776 4.8 1331.917 17.86 2.12 0.055 0.007 0.9 0.046 0.088 1.41 .03 .02 .01 .19 .20 .11 448.000 674 652 656 670 3.7 1112.279 15.74 2.09 0.054 0.008 0.8 0.048 0.088 1.39 .03 .02 .02 .21 .20 .11 480.000 431 420 423 428 3.2 927.583 13.85 2.07 0.056 0.007 0.7 0.047 0.095 1.42 .05 .00 .02 .23 .26 .10 512.000 Integration of uqam001 ...1.1(1): component 1 in sample 1 (component 1 in mo_uqam001_0m.raw) Det R # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 278 240 240 278 0.7 2413.707 25.34 2.30 0.053 -0.010 1.2 0.039 0.071 1.51-.01 .00-.00 .09 .07 .08 30.000 815 648 648 815 1.1 2587.949 26.84 2.31 0.055 -0.010 1.3 0.038 0.081 1.69 .00 .00 .00 .11 .08 .08 60.000 1293 1026 1026 1293 1.7 2517.658 26.77 2.30 0.054 -0.004 1.2 0.036 0.081 1.70 .00 .01 .00 .13 .09 .08 90.000 1741 1322 1324 1741 2.2 2227.479 24.70 2.27 0.054 -0.004 1.2 0.036 0.087 1.73 .01 .01 .01 .14 .11 .09 120.000 2065 1601 1616 2065 2.3 2153.704 25.12 2.25 0.053 -0.002 1.1 0.036 0.083 1.59 .03 .01 .01 .17 .13 .10 150.000 2333 1809 1847 2330 3.9 1696.348 21.19 2.19 0.055 0.004 1.0 0.039 0.084 1.47 .05 .01 .01 .22 .16 .10 180.000 2446 1907 2002 2430 5.8 1334.192 17.52 2.13 0.057 0.006 0.9 0.044 0.086 1.46 .07 .01 .02 .26 .19 .12 210.000 2084 1613 1741 2058 6.9 985.463 13.68 2.08 0.061 0.011 0.8 0.043 0.095 1.50 .06 .01 .02 .28 .22 .12 240.000 1088 882 969 1075 6.0 1196.561 17.24 2.09 0.063 0.006 1.0 0.053 0.088 1.32 .07 .02 .02 .25 .24 .12 270.000 269 208 240 260 3.7 902.726 13.33 2.04 0.061 0.007 0.9 0.045 0.092 1.38 .12-.00 .03 .32 .34 .13 300.000 Integration of uqam001 ...1.1(1): component 1 in sample 1 (component 1 in mo_uqam001_0m.raw) Quadrnt # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 5262 3583 3611 5240 4.8 950.642 11.88 2.12 0.061 -0.004 0.7 0.044 0.104 1.58 .06 .02 .01 .24 .20 .11 2.000 1963 1214 1214 1963 0.6 3908.351 45.06 2.40 0.049 -0.001 1.9 0.039 0.073 1.56-.02-.00 .00 .10 .08 .09 3.000 5216 3544 3764 5171 5.8 950.369 11.89 2.12 0.063 -0.002 0.7 0.045 0.104 1.58 .06 .01 .02 .24 .19 .11 4.000 1971 1201 1206 1971 0.5 3829.973 44.58 2.37 0.053 0.005 2.0 0.035 0.073 1.58-.01 .01-.00 .09 .08 .09 5.000 Integration of uqam001 ...1.1(1): component 1 in sample 1 (component 1 in mo_uqam001_0m.raw) Region # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 2583 1553 1553 2583 1.5 2522.930 26.60 2.30 0.054 -0.007 1.2 0.037 0.081 1.67 .00 .00-.00 .12 .09 .08 2.000 309 109 109 309 0.0 11200.959 98.63 3.22 0.049 -0.001 4.1 0.041 0.063 1.30 .00-.01-.03 .10 .04 .15 3.000 674 539 539 674 0.0 4302.610 54.41 2.42 0.050 0.000 2.3 0.037 0.073 1.62-.01-.01 .01 .11 .07 .09 4.000 1530 1352 1352 1530 2.7 1508.338 19.86 2.16 0.052 0.005 0.9 0.043 0.086 1.56-.00 .02 .01 .14 .15 .10 5.000 2586 2067 2080 2573 5.8 744.393 9.55 2.09 0.066 -0.000 0.6 0.049 0.118 1.61 .08 .01 .01 .26 .22 .11 6.000 2058 1647 1694 2043 7.2 646.368 8.04 2.09 0.069 -0.004 0.5 0.052 0.126 1.53 .10 .03 .02 .31 .20 .12 7.000 2522 1964 2164 2483 6.2 740.814 9.52 2.08 0.067 -0.000 0.6 0.051 0.114 1.49 .07 .01 .02 .26 .22 .12 8.000 1485 1155 1200 1485 2.4 1553.826 20.19 2.15 0.056 0.007 1.0 0.039 0.086 1.60 .01-.00 .02 .14 .14 .09 9.000 665 545 545 665 0.5 3855.403 50.76 2.35 0.053 0.010 2.3 0.033 0.077 1.85-.00 .01-.01 .09 .07 .08 10.000 Integration of uqam001 ...1.1(1): component 1 in sample 1 (component 1 in mo_uqam001_0m.raw) Frame# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.310 734 615 695 733 2.3 1676.330 20.96 2.18 0.055 -0.016 1.0 0.039 0.098 1.81 .05 .00-.02 .20 .17 .11 16.130 710 618 668 705 3.7 1770.115 21.78 2.17 0.058 -0.015 1.0 0.037 0.090 1.64 .05 .02 .00 .22 .16 .11 30.949 723 647 683 721 4.7 1801.961 22.14 2.18 0.058 -0.010 1.1 0.030 0.089 1.82 .05 .01 .00 .21 .17 .10 45.769 712 656 677 707 3.8 1841.561 22.63 2.19 0.062 -0.008 1.2 0.031 0.092 1.85 .04 .01 .01 .22 .19 .11 60.588 719 654 676 713 3.5 1667.356 20.94 2.18 0.070 -0.004 1.2 0.034 0.099 1.82 .04 .01 .01 .21 .16 .10 75.408 731 691 700 728 4.7 1565.486 19.81 2.19 0.070 -0.003 1.2 0.035 0.097 1.70 .03 .01 .00 .22 .18 .11 90.227 708 645 652 704 3.2 1538.943 18.71 2.19 0.068 -0.001 1.1 0.040 0.094 1.54 .03 .01 .01 .20 .15 .10 105.047 748 702 705 745 5.1 1843.594 22.78 2.21 0.068 0.006 1.2 0.041 0.092 1.56 .03 .00 .02 .24 .19 .11 119.866 709 660 664 705 3.5 1590.650 19.79 2.19 0.069 -0.001 1.2 0.042 0.094 1.59 .02 .00 .02 .20 .17 .10 134.686 697 651 652 696 3.0 1541.091 18.75 2.20 0.062 0.005 1.0 0.042 0.086 1.43 .01-.00 .02 .20 .17 .11 149.505 726 677 678 725 5.1 1947.317 23.62 2.21 0.056 0.013 1.1 0.040 0.078 1.41 .04 .01 .02 .22 .16 .10 164.325 749 694 697 746 3.5 1881.702 22.53 2.21 0.057 0.005 1.1 0.040 0.078 1.45 .04 .02 .02 .20 .17 .11 179.144 707 668 671 704 4.2 1994.936 23.80 2.20 0.051 0.004 1.0 0.042 0.078 1.36 .03 .01 .03 .21 .19 .11 193.964 724 652 657 721 3.7 1722.161 21.51 2.20 0.047 0.008 0.9 0.039 0.081 1.50 .06-.00 .02 .22 .17 .09 208.783 723 674 687 719 3.0 1769.233 20.75 2.19 0.044 0.004 0.9 0.045 0.073 1.25 .05 .01 .02 .20 .16 .11 223.603 717 650 672 711 5.2 1770.384 21.17 2.19 0.047 0.006 0.9 0.044 0.075 1.33 .05 .01 .02 .22 .17 .11 238.422 724 652 680 719 4.0 1735.507 21.82 2.19 0.048 0.004 0.9 0.045 0.071 1.28 .05 .00 .02 .23 .17 .11 253.242 711 634 672 707 4.4 1691.177 20.97 2.19 0.043 0.003 0.8 0.044 0.079 1.45 .05-.00 .02 .21 .17 .11 268.061 728 634 682 727 3.3 1778.978 20.72 2.18 0.040 0.002 0.8 0.041 0.077 1.48 .04 .02 .01 .19 .15 .10 282.881 712 601 674 709 5.5 1801.268 22.23 2.18 0.042 -0.006 0.8 0.037 0.082 1.56 .05 .04-.00 .24 .21 .10 297.700 Integration of uqam001 ...1.1(1): component 1 in sample 1 (component 1 in mo_uqam001_0m.raw) Rot.Ang # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 806 751 752 805 3.0 1622.570 20.24 2.17 0.055 -0.024 1.0 0.040 0.096 1.71 .05 .01-.01 .21 .17 .10 10.000 164 160 163 161 2.4 1722.764 21.12 2.17 0.049 -0.014 0.9 0.036 0.089 1.73 .06-.01-.02 .20 .14 .10 20.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 30.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 40.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 50.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 60.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 70.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 80.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 90.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 100.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 110.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 120.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 130.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 140.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 150.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 160.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 170.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 180.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 190.000 482 352 458 482 4.1 1788.851 22.00 2.19 0.043 -0.004 0.8 0.038 0.091 1.70 .06 .02-.00 .21 .18 .09 200.000 803 637 737 801 3.7 1833.929 21.94 2.18 0.042 0.010 0.8 0.039 0.072 1.40 .06 .03 .01 .22 .18 .11 210.000 813 697 776 808 4.2 1843.485 22.46 2.19 0.042 0.012 0.8 0.034 0.078 1.56 .05 .01 .01 .21 .16 .10 220.000 793 724 779 783 4.7 1922.900 23.43 2.20 0.050 0.015 1.0 0.039 0.080 1.58 .04 .01 .02 .22 .19 .10 230.000 828 777 818 820 4.2 1793.358 21.69 2.20 0.055 0.017 1.0 0.042 0.083 1.43 .04 .02 .02 .22 .16 .10 240.000 800 773 794 795 3.2 1693.734 20.53 2.21 0.055 0.021 1.0 0.040 0.085 1.56 .04 .01 .01 .20 .16 .11 250.000 816 790 802 806 3.2 1837.848 22.11 2.22 0.055 0.012 1.0 0.039 0.082 1.50 .03 .00 .02 .22 .17 .11 260.000 808 782 786 804 4.3 1683.476 20.65 2.21 0.064 0.012 1.1 0.040 0.089 1.64 .03 .00 .03 .20 .18 .12 270.000 813 757 762 808 3.3 1759.263 21.38 2.21 0.059 0.003 1.1 0.038 0.081 1.45 .04 .01 .02 .20 .17 .10 280.000 800 734 735 799 3.8 1806.052 21.82 2.21 0.060 0.012 1.1 0.043 0.082 1.42 .02 .00 .02 .21 .16 .10 290.000 830 764 764 830 4.7 1803.073 21.95 2.20 0.061 0.001 1.2 0.043 0.081 1.37 .03 .01 .02 .20 .16 .12 300.000 812 761 763 810 4.4 1801.508 22.09 2.19 0.059 -0.005 1.1 0.042 0.089 1.51 .04 .00 .02 .24 .18 .10 310.000 815 778 778 815 4.2 1643.943 20.61 2.18 0.060 -0.009 1.1 0.042 0.086 1.47 .04 .01 .01 .22 .16 .09 320.000 794 755 757 792 3.7 1616.267 19.68 2.17 0.059 -0.014 1.1 0.037 0.086 1.56 .04 .00 .01 .21 .17 .10 330.000 802 769 773 798 4.6 1647.682 20.88 2.18 0.060 -0.021 1.1 0.038 0.087 1.60 .05 .01 .00 .22 .18 .10 340.000 812 780 782 810 3.7 1610.222 20.10 2.17 0.061 -0.025 1.0 0.037 0.093 1.77 .04-.00 .01 .22 .17 .10 350.000 821 769 772 818 4.8 1760.262 21.47 2.17 0.058 -0.020 1.0 0.038 0.091 1.81 .04 .00 .00 .22 .16 .11 360.000 Integration of uqam001 ...1.1(1): component 1 in sample 1 (component 1 in mo_uqam001_0m.raw) Hours # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 694 600 694 689 4.8 1734.269 22.01 2.19 0.047 0.038 0.9 0.030 0.090 2.10 .04 .02-.01 .22 .19 .11 0.166 757 734 756 748 3.6 1883.072 21.76 2.19 0.086 0.084 1.6 0.043 0.110 1.88 .03 .01 .00 .18 .15 .10 0.333 703 699 701 701 2.4 2271.796 25.08 2.20 0.067 0.064 1.4 0.044 0.072 1.29 .04 .01 .01 .16 .14 .10 0.499 738 736 738 736 3.1 1687.738 20.41 2.18 0.044 0.028 0.8 0.039 0.059 1.15 .07 .01 .00 .20 .16 .10 0.666 710 704 708 706 4.1 1534.243 19.73 2.18 0.035 -0.000 0.6 0.033 0.074 1.70 .03-.00 .00 .22 .16 .11 0.832 688 684 688 684 2.2 1576.721 19.90 2.16 0.066 -0.057 1.1 0.057 0.085 1.07 .05 .01-.01 .21 .15 .09 0.999 746 744 746 744 3.4 1612.382 19.98 2.18 0.059 -0.049 1.0 0.036 0.090 1.31 .02-.00 .01 .22 .16 .09 1.165 740 737 740 737 3.0 1659.304 19.87 2.22 0.042 -0.027 0.8 0.030 0.086 1.74-.00 .01 .02 .20 .16 .10 1.332 701 679 701 695 3.7 1818.672 21.44 2.23 0.034 0.001 0.7 0.037 0.079 1.75 .02 .01 .03 .22 .16 .10 1.498 734 632 734 729 5.2 1932.450 23.47 2.20 0.037 0.000 0.7 0.035 0.086 1.90 .05 .05 .02 .23 .19 .10 1.665 712 611 712 708 2.9 2056.725 23.76 2.19 0.042 0.034 0.8 0.025 0.069 1.71 .04-.01-.00 .20 .16 .10 1.831 706 689 705 702 4.7 1611.619 20.80 2.22 0.041 0.030 0.7 0.026 0.072 1.50 .04 .02-.00 .22 .17 .11 1.998 747 742 746 743 4.0 1620.124 20.36 2.19 0.046 0.039 0.8 0.034 0.086 1.48 .04 .00-.00 .21 .17 .10 2.164 739 736 739 736 6.0 1917.299 23.01 2.18 0.050 0.045 1.0 0.040 0.094 1.59 .05 .00-.00 .21 .18 .09 2.331 702 700 701 701 3.7 1827.711 21.42 2.17 0.049 0.041 0.9 0.035 0.073 1.58 .04-.00-.01 .20 .16 .10 2.497 709 708 708 709 4.4 1705.978 21.41 2.17 0.080 -0.077 1.4 0.031 0.132 3.28 .06 .01 .01 .23 .18 .11 2.664 736 734 735 735 5.0 1525.304 19.94 2.19 0.090 -0.086 1.5 0.046 0.111 2.24 .03 .02 .04 .24 .19 .11 2.830 707 707 707 707 5.8 1423.038 18.97 2.21 0.088 -0.085 1.4 0.056 0.096 1.45 .03 .00 .05 .24 .19 .11 2.997 738 721 737 733 3.7 1890.983 23.10 2.20 0.061 -0.054 1.1 0.054 0.070 1.01 .05-.00 .05 .22 .18 .14 3.163 705 609 705 702 3.8 1651.630 20.19 2.18 0.050 -0.041 0.9 0.061 0.071 0.91 .08 .01 .02 .22 .18 .10 3.330 Integration of uqam001 ...1.1(1): component 1 in sample 1 (component 1 in mo_uqam001_0m.raw) Batch# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 3602 3469 3593 3580 3.6 1821.489 21.86 2.19 0.058 0.046 1.1 0.039 0.082 1.60 .04 .01 .00 .20 .16 .10 2.000 3609 3468 3601 3589 3.5 1720.369 20.95 2.20 0.047 -0.025 0.9 0.038 0.085 1.51 .03 .02 .01 .22 .16 .10 3.000 3606 3470 3595 3590 4.3 1805.979 21.91 2.19 0.046 0.038 0.9 0.032 0.079 1.57 .04 .00-.00 .21 .17 .10 4.000 3595 3473 3586 3586 4.5 1640.666 20.77 2.19 0.073 -0.068 1.3 0.050 0.096 1.58 .05 .01 .03 .23 .18 .12 5.000 Integration of uqam001 ...1.1(1): component 1 in sample 1 (component 1 in mo_uqam001_0m.raw) Correl # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 66 46 49 65100.0 -3.631 -0.16 2.08 1.860 -2.861 0.6 1.652 2.956 1.21 .11-.06-.00 .62 .54 .29 0.100 23 22 23 23100.0 6.976 0.28 2.10 1.182 -1.199 0.4 0.579 2.045 0.73 .33 .04 .08 .69 .47 .24 0.200 28 25 27 28100.0 15.305 0.57 2.07 0.705 -0.216 0.4 0.674 1.204 0.91-.01 .07-.03 .57 .55 .26 0.300 37 34 35 37100.0 21.467 0.77 2.07 0.562 -0.155 0.5 0.635 0.952 1.04 .11 .00 .02 .66 .49 .24 0.400 50 46 48 50100.0 25.408 0.89 2.06 0.492 -0.231 0.4 0.525 0.738 0.83 .06-.03 .02 .59 .50 .30 0.500 61 53 59 59100.0 32.702 1.07 2.07 0.480 -0.239 0.5 0.369 0.836 1.59 .03 .09 .01 .62 .50 .29 0.600 123 102 107 122 93.5 46.066 1.44 2.08 0.290 -0.119 0.4 0.281 0.553 1.50 .14 .02-.04 .54 .44 .20 0.700 195 158 171 193 55.9 81.023 2.05 2.05 0.221 -0.078 0.5 0.187 0.382 1.71 .26 .04 .00 .53 .42 .20 0.800 775 538 581 761 10.5 162.879 3.30 2.06 0.133 -0.035 0.4 0.118 0.237 1.50 .16 .02 .03 .39 .31 .17 0.900 13054 4397 4598 13007 0.0 1917.287 22.33 2.20 0.055 0.000 1.1 0.039 0.088 1.58 .03 .01 .01 .16 .13 .09 1.000 Integration of uqam001 ...1.1(1): component 1 in sample 1 (component 1 in mo_uqam001_0m.raw) Missing # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 14355 4724 4968 14288 4.0 1749.733 21.40 2.19 0.055 0.000 1.0 0.039 0.089 1.58 .04 .01 .01 .21 .17 .10 0.050 39 36 39 39 0.0 1018.376 14.10 2.07 0.056 0.011 0.8 0.048 0.101 1.68 .08 .01 .03 .20 .23 .07 0.100 3 3 3 3 0.0 439.792 6.55 2.03 0.121 -0.001 0.7 0.118 0.124 0.76 .25-.24 .04 .45 .56 .17 0.150 5 4 5 5 0.0 505.637 7.49 2.03 0.117 -0.011 0.8 0.081 0.173 1.88 .06 .30-.03 .10 .63 .08 0.200 10 9 10 10 10.0 1939.534 29.22 2.08 0.055 -0.022 1.7 0.055 0.100 1.90 .05-.12-.06 .21 .48 .18 0.250 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.300 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.350 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.400 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.450 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.500 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.550 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.600 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.650 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.700 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.750 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.800 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.850 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.900 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.950 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 1.000 Integration of uqam001 ...1.1(1): component 1 in sample 1 (component 1 in mo_uqam001_0m.raw) Frac Z # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 729 658 690 722 4.9 1598.657 20.41 2.18 0.058 -0.009 1.0 0.040 0.088 1.52 .06 .01 .01 .23 .18 .09 0.050 753 687 710 750 6.0 1609.870 20.23 2.18 0.056 -0.004 1.0 0.039 0.085 1.50 .05 .00 .02 .25 .18 .10 0.100 810 733 763 806 5.3 1636.041 20.27 2.18 0.056 -0.010 0.9 0.041 0.081 1.38 .03 .00 .01 .22 .17 .10 0.150 898 809 846 892 4.2 1549.803 19.35 2.17 0.058 -0.007 0.9 0.043 0.087 1.58 .05 .01 .00 .25 .18 .11 0.200 574 527 551 572 2.6 1685.530 20.91 2.19 0.055 -0.003 1.0 0.040 0.079 1.51 .06 .00-.01 .23 .18 .10 0.250 795 736 758 793 2.6 1590.486 19.32 2.17 0.056 -0.001 1.0 0.038 0.091 1.63 .04 .02-.00 .23 .16 .11 0.300 941 841 870 936 2.3 1898.991 22.08 2.21 0.056 0.001 1.0 0.040 0.083 1.52 .03 .00-.01 .19 .15 .10 0.350 854 759 792 851 3.3 1784.280 20.81 2.19 0.054 0.018 1.0 0.042 0.086 1.55 .03 .00-.02 .19 .17 .12 0.400 590 545 561 589 3.9 2138.266 25.75 2.23 0.052 0.003 1.2 0.036 0.080 1.63 .03 .01-.01 .18 .15 .11 0.450 461 424 436 461 6.1 2442.264 29.61 2.25 0.050 -0.002 1.2 0.036 0.079 1.63 .04 .01-.02 .20 .19 .12 0.500 593 545 560 589 4.7 2341.050 29.06 2.25 0.058 0.011 1.3 0.039 0.081 1.62 .02-.01 .01 .20 .18 .12 0.550 507 457 475 505 4.1 2161.708 26.71 2.23 0.052 0.003 1.2 0.037 0.080 1.52 .02 .02 .03 .19 .18 .11 0.600 710 642 662 708 3.5 1844.732 21.52 2.19 0.051 0.009 1.0 0.038 0.077 1.37 .04 .00 .03 .20 .18 .10 0.650 888 798 829 882 2.1 1748.295 20.29 2.19 0.055 0.001 1.0 0.039 0.086 1.54 .04 .01 .03 .19 .14 .10 0.700 613 574 590 613 2.4 1808.753 21.35 2.19 0.059 0.005 1.1 0.039 0.093 1.69 .03 .01 .03 .19 .17 .10 0.750 727 661 685 722 2.9 1565.658 19.03 2.17 0.051 0.005 0.9 0.039 0.087 1.62 .05 .01 .03 .21 .16 .11 0.800 799 739 764 794 3.9 1684.934 21.17 2.19 0.057 -0.009 1.0 0.039 0.086 1.54 .04 .01 .03 .21 .18 .10 0.850 866 796 818 863 4.5 1439.247 18.37 2.17 0.059 -0.008 1.0 0.042 0.096 1.62 .06 .01 .02 .23 .19 .10 0.900 716 655 677 713 5.6 1604.549 20.42 2.18 0.058 -0.005 1.0 0.040 0.083 1.50 .04 .01 .02 .25 .18 .09 0.950 588 542 562 584 5.8 1395.757 18.29 2.17 0.059 -0.003 1.0 0.039 0.095 1.69 .05 .02 .01 .23 .17 .09 1.000 Integration of uqam001 ...1.1(1): component 1 in sample 1 (component 1 in mo_uqam001_0m.raw) PeakCts # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 2992 2010 2083 2970 10.7 370.046 6.11 2.11 0.086 -0.018 0.5 0.066 0.150 1.63 .11 .02 .02 .32 .23 .11 846.701 7208 3584 3790 7163 3.5 856.874 11.00 2.12 0.063 -0.002 0.7 0.047 0.109 1.58 .05 .01 .01 .21 .19 .12 1693.402 2312 1269 1291 2312 0.0 2245.425 23.59 2.24 0.054 -0.001 1.2 0.039 0.083 1.58-.02 .00 .01 .08 .07 .06 3386.805 1069 593 594 1069 0.0 4098.709 38.85 2.36 0.051 -0.000 2.0 0.037 0.073 1.55-.01 .00-.00 .07 .05 .08 6773.609 454 273 273 454 0.0 6576.921 57.34 2.51 0.052 0.008 3.0 0.033 0.074 1.68-.01 .00-.01 .08 .05 .09 13547.219 211 135 135 211 0.0 9414.253 83.23 2.74 0.046 0.000 3.8 0.032 0.075 1.87-.01-.00-.00 .09 .04 .11 27094.438 82 53 53 82 0.0 13406.991 118.30 3.01 0.050 0.006 6.0 0.032 0.074 1.83 .02 .01-.01 .11 .04 .12 54188.875 58 27 27 58 0.0 25391.938 131.07 3.55 0.045 0.006 6.5 0.039 0.053 1.11 .01-.01-.01 .11 .04 .13 108377.750 20 7 7 20 0.0 25762.970 128.69 3.92 0.057 -0.007 7.4 0.057 0.028 0.48-.02-.02-.07 .13 .04 .14 216755.500 6 4 4 6 0.0 44035.100 173.50 4.07 0.060 0.015 9.7 0.058 0.038 0.73-.08-.03-.00 .12 .03 .07 433511.000 Integration of uqam001 ...1.1(1): component 1 in sample 1 (component 1 in mo_uqam001_0m.raw) BgndCts # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.454 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.908 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 1.362 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 1.816 11746 4269 4513 11679 4.8 969.201 12.69 2.12 0.062 -0.000 0.7 0.044 0.103 1.61 .05 .01 .02 .23 .19 .11 2.271 2271 915 916 2271 0.2 3954.676 38.57 2.39 0.052 -0.000 1.9 0.036 0.076 1.67-.01-.00-.00 .08 .05 .08 2.725 234 87 87 234 0.0 8113.018 79.94 2.90 0.046 0.001 3.4 0.029 0.075 1.92 .00-.01-.02 .09 .05 .14 3.179 101 41 41 101 0.0 12450.794 113.61 3.39 0.049 0.001 5.2 0.038 0.061 1.21-.00-.01-.02 .11 .04 .16 3.633 51 20 20 51 0.0 25768.486 124.45 3.80 0.048 -0.009 5.7 0.044 0.046 0.83-.02-.02-.02 .12 .04 .15 4.087 9 6 6 9 0.0 38321.778 152.02 4.28 0.055 0.029 8.1 0.057 0.036 0.65 .01-.02-.01 .10 .04 .08 4.541 Integration of uqam001 ...1.1(1): component 1 in sample 1 (component 1 in mo_uqam001_0m.raw) ErrX # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 1 1 1 1 0.0 97.229 2.15 2.03 0.218 -0.218 0.5 0.000 0.435 0.00-1.4-.28 .00 1.4 .28 .00 -1.380 5 5 5 5100.0 12.868 0.52 2.09 0.645 0.133 0.5 0.662 1.264 0.98-1.3 .21 .08 1.3 .31 .20 -1.260 3 3 3 3100.0 20.136 0.67 2.05 0.418 0.144 0.3 0.055 0.937 11.23-1.2-.53-.08 1.2 .54 .10 -1.140 3 3 3 3 66.7 76.583 1.90 2.04 0.297 0.053 0.6 0.021 0.703 4.13-1.1 .02 .02 1.1 .45 .13 -1.020 10 9 10 10 80.0 50.411 1.44 2.04 0.294 0.225 0.4 0.238 0.341 0.82-.98 .31-.03 .98 .67 .32 -0.900 9 9 9 9 77.8 83.860 2.29 2.05 0.184 -0.156 0.3 0.258 0.348 1.93-.84 .21-.05 .84 .46 .28 -0.780 29 27 28 29 75.9 68.259 1.89 2.06 0.256 -0.146 0.5 0.525 0.388 0.88-.72-.04-.02 .72 .50 .21 -0.660 45 39 43 45 40.0 135.438 3.05 2.08 0.135 -0.005 0.4 0.123 0.232 1.76-.59 .03-.01 .59 .40 .22 -0.540 80 72 80 78 28.8 206.867 4.08 2.07 0.115 -0.004 0.5 0.105 0.200 1.42-.47-.01 .03 .47 .42 .16 -0.420 203 185 195 201 21.7 323.113 5.75 2.08 0.087 -0.012 0.5 0.066 0.170 2.03-.35 .00 .03 .35 .30 .18 -0.300 617 560 579 615 7.5 881.627 12.84 2.12 0.059 -0.006 0.7 0.050 0.101 1.57-.23 .02 .02 .23 .23 .12 -0.180 2630 2090 2143 2625 1.9 2162.022 25.09 2.24 0.057 -0.024 1.2 0.043 0.087 1.63-.11 .01 .02 .11 .14 .09 -0.060 5790 3126 3221 5779 0.7 2339.202 25.61 2.23 0.054 0.005 1.2 0.037 0.084 1.60-.00 .01 .01 .04 .11 .08 0.060 2581 2034 2122 2566 1.8 1658.903 20.83 2.19 0.050 0.020 0.9 0.040 0.080 1.36 .11 .01 .01 .12 .15 .10 0.180 1094 911 977 1081 3.1 603.608 8.51 2.10 0.066 -0.003 0.6 0.048 0.122 1.52 .23 .02 .02 .23 .20 .12 0.300 586 517 546 579 8.9 354.225 5.57 2.08 0.089 -0.013 0.5 0.068 0.162 1.55 .35 .03 .02 .36 .25 .15 0.420 333 298 314 331 14.7 292.853 4.81 2.06 0.098 -0.020 0.5 0.086 0.174 1.39 .47 .02 .02 .47 .27 .16 0.540 169 153 164 166 18.3 217.568 3.97 2.06 0.122 -0.024 0.5 0.090 0.205 1.38 .59-.02 .02 .59 .33 .18 0.660 90 82 88 88 33.3 168.051 3.38 2.07 0.134 -0.066 0.5 0.171 0.232 1.12 .72 .04 .03 .72 .36 .20 0.780 63 58 62 62 33.3 141.858 3.05 2.06 0.162 -0.063 0.5 0.152 0.255 1.19 .83 .02 .02 .83 .39 .17 0.900 36 31 36 34 47.2 110.074 2.51 2.05 0.180 -0.123 0.5 0.157 0.294 1.46 .95-.03 .04 .95 .41 .16 1.020 15 15 15 15 40.0 100.110 2.35 2.05 0.217 -0.091 0.5 0.101 0.407 0.84 1.1-.02 .01 1.1 .52 .18 1.140 7 7 7 7 71.4 44.808 1.47 2.11 0.331 -0.228 0.7 2.251 0.535 1.67 1.2-.11 .02 1.2 .42 .25 1.260 9 9 9 9 66.7 66.526 1.68 2.04 0.199 -0.093 0.4 0.097 0.367 0.41 1.3-.08 .15 1.3 .42 .30 1.380 4 4 4 4100.0 26.702 0.88 2.07 0.419 -0.228 0.4 0.450 0.628 0.06 1.5-.19-.06 1.5 .28 .16 1.500 Integration of uqam001 ...1.1(1): component 1 in sample 1 (component 1 in mo_uqam001_0m.raw) ErrY # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 1 0 1 1100.0 0.8130000 0.03 2.0232.384-32.384 0.9 0.000 0.000 0.00-.53-1.5 .33 .53 1.5 .33 -1.380 1 1 1 1 0.0 136.486 2.75 2.03 0.098 0.098 0.3 0.000 0.197 0.00 .26-1.3 .14 .26 1.3 .14 -1.260 1 1 1 1100.0 -2.288 -0.09 2.0410.374-10.374 0.9 3.85919.545 3.58-.08-1.3-.03 .08 1.3 .03 -1.140 4 4 4 4 75.0 28.291 0.98 2.07 0.204 0.140 0.2 0.571 0.193 0.43 .01-1.1 .02 .61 1.1 .25 -1.020 9 8 9 9 88.9 58.275 1.74 2.03 0.341 -0.204 0.6 0.140 0.480 1.24 .10-.97 .07 .63 .97 .15 -0.900 10 10 10 10 60.0 69.836 1.95 2.06 0.198 -0.035 0.4 0.267 0.294 1.09 .52-.85 .01 .60 .85 .21 -0.780 30 26 30 29 43.3 143.406 3.14 2.04 0.172 -0.062 0.5 0.174 0.289 0.90 .17-.72 .08 .54 .72 .29 -0.660 70 61 68 68 45.7 136.388 3.20 2.06 0.137 -0.005 0.4 0.147 0.262 1.50 .10-.59 .02 .50 .59 .26 -0.540 119 109 117 117 27.7 159.345 3.40 2.06 0.142 -0.053 0.5 0.089 0.260 1.87 .10-.47 .00 .47 .47 .17 -0.420 261 234 246 257 18.0 242.338 4.52 2.07 0.103 -0.028 0.5 0.091 0.176 1.32 .14-.36 .02 .36 .36 .15 -0.300 603 524 551 598 10.3 426.309 6.74 2.08 0.080 -0.004 0.5 0.063 0.136 1.41 .09-.23 .01 .32 .23 .14 -0.180 2144 1750 1815 2136 2.3 1136.470 14.91 2.15 0.057 -0.003 0.8 0.041 0.092 1.52 .04-.11 .01 .20 .11 .10 -0.060 7354 3472 3584 7334 0.7 2621.393 28.41 2.26 0.054 0.001 1.3 0.039 0.085 1.57 .02 .00 .01 .14 .03 .08 0.060 2415 1915 1993 2404 2.0 1064.433 13.58 2.13 0.056 0.001 0.7 0.040 0.100 1.67 .05 .11 .01 .21 .11 .09 0.180 771 661 704 761 5.7 528.195 7.76 2.09 0.070 -0.005 0.5 0.051 0.131 1.64 .10 .23 .02 .28 .23 .14 0.300 322 286 309 318 16.1 282.738 5.01 2.07 0.101 -0.027 0.5 0.066 0.186 1.95 .10 .35 .02 .36 .35 .16 0.420 156 140 149 156 21.8 203.213 4.11 2.07 0.112 -0.007 0.5 0.091 0.197 1.52 .11 .47-.00 .35 .47 .16 0.540 68 60 67 68 50.0 96.015 2.52 2.07 0.172 -0.016 0.4 0.117 0.291 1.64 .02 .59 .03 .50 .60 .18 0.660 39 36 38 39 61.5 71.048 2.01 2.07 0.204 -0.037 0.5 0.211 0.302 0.90 .18 .71 .03 .57 .71 .26 0.780 13 12 13 13 84.6 56.487 1.72 2.08 0.327 0.048 0.6 0.408 0.525 0.85-.21 .82 .02 .48 .82 .23 0.900 8 7 7 8 87.5 37.448 1.12 2.04 0.290 -0.062 0.3 0.268 0.430 0.63 .03 .96 .01 .34 .96 .20 1.020 7 7 7 7 85.7 33.130 1.11 2.05 0.547 -0.289 0.6 0.462 0.719 0.94 .35 1.1 .04 .70 1.1 .28 1.140 2 2 2 2100.0 30.624 0.89 2.02 0.191 0.094 0.2 0.000 0.381 0.00-.29 1.2-.28 .69 1.2 .28 1.260 3 2 3 3 33.3 68.564 1.97 2.07 0.189 -0.189 0.3 0.448 0.550 1.95-.19 1.3-.03 .26 1.3 .17 1.380 1 0 1 1100.0 40.764 1.15 2.03 0.271 0.271 0.3 0.000 0.000 0.00 .73 1.4-.12 .73 1.4 .12 1.500 Integration of uqam001 ...1.1(1): component 1 in sample 1 (component 1 in mo_uqam001_0m.raw) ErrZ # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 -1.380 1 1 1 1100.0 -10.016 -0.36 2.02 1.816 -1.816 0.7 0.000 3.632 0.00 .31-.23-1.3 .31 .23 1.3 -1.260 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 -1.140 1 1 1 1 0.0 49.192 2.47 2.10 0.290 0.290 0.7 0.269 0.042 0.11 .14 .27-1.1 .14 .27 1.1 -1.020 1 1 1 1 0.0 247.966 4.34 2.04 0.367 0.367 1.6 0.218 0.448 1.46-.26 .04-.90 .26 .04 .90 -0.900 2 2 2 2 0.0 220.006 4.70 2.13 0.153 0.153 0.7 0.015 0.219 7.52-.17-.23-.84 .24 .42 .84 -0.780 8 8 8 8 25.0 152.839 3.46 2.10 0.163 0.007 0.6 0.218 0.187 1.08 .12-.00-.71 .39 .41 .71 -0.660 8 8 8 8 25.0 396.469 7.62 2.09 0.061 0.016 0.5 0.050 0.074 0.98-.10 .03-.58 .35 .33 .58 -0.540 30 26 29 30 33.3 1659.323 29.14 2.28 0.059 -0.002 1.1 0.026 0.115 2.94 .08 .03-.47 .33 .31 .48 -0.420 92 83 90 89 42.4 1781.124 32.20 2.24 0.055 -0.021 1.0 0.039 0.076 1.35 .04 .00-.36 .43 .35 .36 -0.300 322 293 303 317 19.6 1569.129 25.73 2.22 0.063 0.025 1.0 0.041 0.077 1.44 .13 .02-.23 .37 .29 .23 -0.180 1563 1307 1367 1551 7.0 1917.489 24.39 2.22 0.051 0.012 1.0 0.039 0.078 1.44 .07 .02-.10 .25 .20 .11 -0.060 9199 4194 4354 9176 1.4 1869.321 21.77 2.20 0.054 0.001 1.0 0.039 0.088 1.58 .02 .01 .00 .17 .13 .03 0.060 2648 2114 2215 2628 3.6 1416.096 18.08 2.16 0.063 -0.012 1.0 0.043 0.095 1.59 .06 .01 .10 .25 .19 .11 0.180 383 353 372 379 17.0 1092.848 18.50 2.15 0.070 -0.016 0.9 0.039 0.100 1.67 .11 .02 .22 .35 .30 .23 0.300 98 94 97 98 36.7 826.644 16.53 2.18 0.075 -0.027 0.8 0.054 0.096 1.46 .14 .03 .35 .46 .39 .35 0.420 31 29 31 31 41.9 173.572 4.30 2.13 0.130 -0.063 0.6 0.060 0.245 2.46 .15-.02 .46 .48 .37 .46 0.540 10 10 10 10 40.0 295.646 5.34 2.10 0.067 0.001 0.4 0.041 0.082 1.16-.08 .00 .60 .41 .29 .60 0.660 6 6 6 6 33.3 691.348 14.68 2.30 0.085 0.057 1.1 0.031 0.130 2.07 .15-.28 .72 .55 .44 .72 0.780 2 2 2 2 0.0 279.925 4.91 2.10 0.020 0.008 0.1 0.016 0.045 1.02-.19 .37 .82 .25 .39 .82 0.900 6 6 6 6 16.7 158.762 3.44 2.07 0.097 -0.011 0.3 0.053 0.211 2.09 .20 .01 .95 .29 .33 .95 1.020 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 1.140 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 1.260 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 1.380 1 1 1 1100.0 35.748 1.29 2.08 1.298 -1.298 1.7 0.737 1.121 1.86 .19 .04 1.5 .19 .04 1.5 1.500 Integration of uqam001 ...1.1(1): component 1 in sample 1 (component 1 in mo_uqam001_0m.raw) #Equivs # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 67 0 67 0 9.0 438.810 5.97 2.04 0.000 0.000 0.0 0.000 0.000 0.00 .17-.02-.00 .34 .23 .14 1.000 3166 1455 1583 3166 7.7 640.023 8.22 2.07 0.066 0.000 0.5 0.000 0.130 0.00 .10 .02 .02 .31 .23 .12 2.000 6378 2102 2126 6378 4.3 1139.742 14.17 2.14 0.059 -0.000 0.7 0.044 0.103 1.65 .05 .01 .01 .21 .18 .10 3.000 4656 1139 1164 4656 1.1 2994.936 35.26 2.32 0.053 0.000 1.6 0.037 0.074 1.61-.01 .00 .00 .11 .09 .09 4.000 120 24 24 120 0.0 11084.856 101.24 3.03 0.051 0.000 4.2 0.045 0.052 0.96 .00-.00-.03 .10 .04 .16 5.000 18 3 3 18 0.0 19111.628 126.73 3.75 0.048 -0.000 6.4 0.048 0.023 0.42-.01-.01-.01 .15 .04 .09 6.000 7 1 1 7 0.0 33823.629 120.93 4.01 0.052 0.000 6.3 0.050 0.017 0.30 .00-.04-.12 .11 .05 .20 7.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 8.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 9.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 10.000 Integration of uqam001 ...1.1(1): component 1 in sample 1 (component 1 in mo_uqam001_0m.raw) Compon# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 14412 4724 4968 14345 4.0 1747.181 21.38 2.19 0.055 0.000 1.0 0.039 0.089 1.58 .04 .01 .01 .21 .17 .10 2.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 3.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 4.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 5.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 6.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 7.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 8.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 9.000 Integration of uqam001 ...1.1(1): component 1 in sample 1 (component 1 in mo_uqam001_0m.raw) Angstms # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 9999.000 1966 499 499 1966 0.3 5566.175 58.59 2.57 0.051 0.000 2.6 0.036 0.072 1.59 .00-.00-.01 .09 .06 .10 1.652 1866 494 496 1866 0.5 2386.323 28.00 2.24 0.054 -0.000 1.3 0.039 0.076 1.55-.01 .00 .01 .10 .07 .07 1.312 1679 488 492 1679 2.7 1588.931 19.75 2.20 0.054 -0.000 1.0 0.040 0.085 1.61-.00 .01 .01 .14 .13 .09 1.146 1594 498 509 1594 2.8 1326.284 15.88 2.17 0.056 -0.000 0.8 0.042 0.097 1.66-.00 .02 .01 .14 .13 .08 1.042 1434 491 502 1434 2.4 1030.102 12.62 2.13 0.061 0.000 0.7 0.049 0.103 1.48 .03 .01 .02 .17 .15 .09 0.967 1345 490 505 1343 4.3 820.091 10.44 2.10 0.062 0.000 0.6 0.049 0.111 1.54 .06 .01 .02 .22 .17 .11 0.910 1210 455 483 1203 6.5 649.379 8.58 2.08 0.066 -0.000 0.5 0.050 0.123 1.69 .07 .02 .02 .26 .21 .12 0.865 1196 469 507 1189 7.7 568.165 7.49 2.06 0.075 0.000 0.5 0.060 0.139 1.56 .11 .01 .03 .31 .23 .12 0.827 1102 440 490 1089 7.9 480.319 6.40 2.04 0.079 0.000 0.5 0.071 0.143 1.30 .12 .01 .02 .33 .27 .14 0.795 1020 400 485 982 11.5 419.321 5.64 2.03 0.085 -0.000 0.5 0.078 0.159 1.29 .13 .02 .02 .38 .28 .14 0.768 Integration of uqam001 ...1.1(1): component 1 in sample 1 (component 1 in mo_uqam001_0m.raw) Intens # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 1185 516 548 1177 48.3 69.412 2.05 2.10 0.223 -0.079 0.5 0.166 0.411 1.54 .12 .02 .01 .47 .40 .21 134.134 1284 653 709 1267 0.0 200.469 3.91 2.09 0.120 -0.017 0.5 0.085 0.247 1.72 .13 .02 .02 .32 .25 .15 268.267 2390 1107 1180 2371 0.0 399.946 6.01 2.10 0.084 -0.010 0.5 0.061 0.166 1.65 .09 .01 .02 .23 .18 .11 536.534 3301 1406 1483 3280 0.0 778.875 10.10 2.12 0.065 -0.003 0.7 0.048 0.121 1.62 .04 .01 .02 .15 .12 .08 1073.069 3159 1193 1231 3157 0.0 1512.965 16.72 2.19 0.055 -0.000 1.0 0.040 0.095 1.61-.00 .01 .01 .10 .08 .06 2146.137 1823 623 632 1823 0.0 2971.190 27.70 2.29 0.053 -0.001 1.6 0.039 0.085 1.63-.02 .00 .00 .07 .05 .06 4292.275 887 285 286 887 0.0 5794.762 45.57 2.43 0.050 0.003 2.4 0.035 0.075 1.67-.01 .00-.00 .07 .04 .08 8584.550 288 89 89 288 0.0 11591.629 77.44 2.78 0.050 0.002 4.1 0.034 0.075 1.73-.00-.00-.01 .08 .03 .10 17169.100 79 24 24 79 0.0 24020.125 123.18 3.50 0.046 0.000 6.0 0.039 0.060 1.28-.01-.01-.01 .11 .04 .14 34338.199 16 5 5 16 0.0 46369.256 137.35 3.87 0.053 0.017 7.7 0.045 0.047 0.91 .01-.01-.06 .10 .03 .14 68676.398 Integration of uqam001 ...1.1(1): component 1 in sample 1 (component 1 in mo_uqam001_0m.raw) #Sigmas # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 451 218 234 448100.0 27.095 0.94 2.08 0.430 -0.211 0.4 0.388 0.787 1.32 .08 .04 .00 .56 .49 .26 1.695 613 369 394 604 19.7 98.156 2.38 2.07 0.193 -0.060 0.5 0.165 0.386 1.50 .16-.00 .01 .44 .34 .19 2.872 1691 851 916 1671 0.0 224.004 3.98 2.07 0.111 -0.013 0.5 0.087 0.220 1.70 .15 .01 .02 .33 .25 .15 4.867 2252 1108 1180 2230 0.0 453.955 6.13 2.09 0.080 -0.006 0.5 0.066 0.153 1.55 .08 .02 .02 .22 .17 .10 8.247 3634 1602 1668 3621 0.0 874.537 10.98 2.13 0.062 -0.003 0.7 0.049 0.111 1.58 .03 .01 .02 .14 .11 .07 13.976 2896 1206 1233 2896 0.0 1685.896 18.28 2.20 0.054 -0.000 1.0 0.040 0.090 1.61-.02 .01 .01 .08 .07 .06 23.684 1653 709 713 1653 0.0 3172.083 30.55 2.31 0.053 -0.002 1.6 0.038 0.079 1.61-.02-.00 .00 .07 .05 .06 40.136 818 379 379 818 0.0 5859.973 50.23 2.47 0.051 0.005 2.6 0.035 0.072 1.59-.01 .00-.01 .07 .04 .09 68.015 300 169 169 300 0.0 10964.323 87.98 2.82 0.047 -0.002 4.2 0.034 0.069 1.60 .00 .00-.01 .10 .04 .12 115.261 104 46 46 104 0.0 22310.133 141.47 3.48 0.051 0.010 7.1 0.043 0.056 1.19-.00-.01-.02 .11 .04 .11 195.325 Integration of uqam001 ...1.1(1): component 1 in sample 1 (component 1 in mo_uqam001_0m.raw) Rsym # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 3744 2371 2446 3744 0.7 1967.804 22.59 2.21 0.015 0.001 0.3 0.028 0.067 1.44 .03 .01 .01 .16 .13 .09 0.030 3460 2276 2341 3460 0.6 2298.336 25.73 2.22 0.045 0.008 1.0 0.033 0.075 1.50 .03 .01 .01 .16 .13 .09 0.060 2692 1984 2037 2692 1.3 2125.491 24.36 2.21 0.073 0.005 1.5 0.045 0.088 1.55 .03 .01 .01 .18 .14 .09 0.090 1653 1375 1408 1653 1.5 1516.278 18.53 2.18 0.103 -0.004 1.6 0.059 0.123 1.75 .04 .00 .01 .20 .16 .10 0.120 990 883 903 990 2.6 996.586 13.59 2.14 0.132 -0.036 1.5 0.074 0.163 1.84 .05 .01 .02 .23 .19 .11 0.150 515 487 496 515 4.7 657.725 9.80 2.13 0.162 -0.073 1.4 0.090 0.215 1.94 .06 .01 .03 .27 .19 .12 0.180 338 314 322 338 9.2 393.989 6.71 2.11 0.194 -0.062 1.2 0.113 0.262 1.83 .09 .00 .01 .29 .23 .14 0.210 190 179 187 190 12.6 289.178 5.28 2.10 0.223 -0.089 1.1 0.123 0.346 2.34 .08-.00 .03 .34 .26 .15 0.240 143 139 140 143 14.0 226.664 4.52 2.09 0.253 -0.112 1.1 0.147 0.384 1.89 .11 .05 .01 .38 .31 .14 0.270 101 97 99 101 23.8 174.522 3.69 2.09 0.284 -0.072 1.0 0.188 0.407 1.63 .15 .05-.01 .44 .32 .22 0.300 76 71 75 76 19.7 148.020 3.41 2.09 0.314 -0.202 1.0 0.193 0.453 2.02 .19 .01 .03 .43 .31 .16 0.330 56 49 54 56 28.6 115.813 2.87 2.08 0.345 -0.181 0.9 0.216 0.513 2.04 .12 .11-.05 .44 .41 .18 0.360 48 46 48 48 35.4 116.230 2.76 2.07 0.374 -0.223 0.9 0.254 0.548 1.52 .27-.07 .04 .55 .32 .23 0.390 37 35 37 37 45.9 95.975 2.51 2.08 0.403 -0.223 1.0 0.215 0.655 2.22 .05-.03-.02 .41 .32 .24 0.420 29 27 29 29 51.7 92.579 2.41 2.09 0.431 -0.360 1.0 0.241 0.648 1.78 .03 .02-.02 .51 .36 .21 0.450 29 29 29 29 62.1 74.460 2.23 2.09 0.466 -0.296 0.9 0.307 0.720 2.31 .30-.03-.02 .60 .45 .17 0.480 21 20 21 21 61.9 68.470 1.85 2.08 0.495 -0.333 0.8 0.338 0.826 1.64 .08-.09-.06 .56 .46 .23 0.510 17 17 17 17 58.8 77.505 2.25 2.10 0.525 -0.519 1.0 0.362 0.756 2.90 .23 .04 .10 .49 .32 .16 0.540 19 19 19 19 73.7 46.844 1.53 2.08 0.562 -0.378 0.8 0.431 0.692 0.94 .07 .09 .01 .55 .44 .24 0.570 187 146 154 187 92.0 22.389 0.82 2.09 0.971 -0.864 0.9 0.708 1.457 1.60 .08 .03 .02 .54 .51 .28 0.600 Integration of uqam001 ...1.1(1): component 1 in sample 1 (component 1 in mo_uqam001_0m.raw) dI/I # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -0.500 213 192 199 213 82.2 36.635 1.24 2.09 0.752 -0.803 0.9 0.536 1.115 1.66 .14 .01 .02 .52 .48 .26 -0.460 29 27 29 29 37.9 112.260 2.72 2.09 0.437 -0.437 1.1 0.245 0.663 2.13 .16 .02-.03 .59 .38 .16 -0.420 37 34 37 37 40.5 117.494 2.85 2.08 0.396 -0.399 1.0 0.226 0.616 2.36 .09-.11 .01 .49 .31 .20 -0.380 44 42 44 44 22.7 126.567 3.01 2.09 0.360 -0.361 1.0 0.219 0.546 1.60 .17 .05 .02 .45 .36 .18 -0.340 69 65 69 69 17.4 165.819 3.54 2.09 0.317 -0.320 1.0 0.195 0.479 2.14 .18 .02 .02 .43 .34 .16 -0.300 86 85 86 86 20.9 192.179 3.91 2.10 0.278 -0.278 1.0 0.173 0.421 1.88 .23 .00 .03 .45 .28 .16 -0.260 133 131 133 133 11.3 300.763 5.49 2.11 0.238 -0.238 1.2 0.139 0.355 1.95 .10 .02 .03 .30 .24 .13 -0.220 243 235 241 243 7.8 428.750 7.26 2.13 0.197 -0.197 1.4 0.105 0.273 2.09 .08-.00 .03 .31 .22 .12 -0.180 478 467 475 478 3.6 808.453 11.60 2.15 0.156 -0.156 1.6 0.087 0.195 1.85 .05 .01 .03 .25 .19 .11 -0.140 913 879 902 913 2.2 1385.290 17.66 2.18 0.117 -0.117 1.7 0.064 0.139 1.84 .04 .00 .02 .22 .16 .10 -0.100 1554 1410 1452 1554 1.3 2025.952 23.55 2.22 0.077 -0.077 1.5 0.050 0.092 1.52 .03 .01 .02 .19 .15 .10 -0.060 2128 1779 1837 2128 0.8 2048.021 23.34 2.22 0.040 -0.040 0.8 0.035 0.073 1.43 .02 .01 .02 .16 .13 .09 -0.020 2541 1772 1824 2541 0.6 1977.144 22.64 2.21 0.010 0.001 0.2 0.028 0.063 1.40 .03 .01 .01 .16 .13 .09 0.020 2535 2049 2124 2535 0.8 2342.243 26.21 2.22 0.040 0.040 0.9 0.030 0.069 1.53 .03 .01 .00 .15 .13 .08 0.060 1758 1614 1661 1758 1.3 2066.067 23.72 2.20 0.076 0.076 1.5 0.044 0.089 1.57 .04 .00 .01 .18 .15 .09 0.100 842 815 829 842 1.5 1146.926 14.74 2.14 0.115 0.115 1.5 0.066 0.144 1.80 .06 .01 .00 .20 .16 .11 0.140 305 294 301 305 5.6 512.073 7.80 2.10 0.155 0.155 1.1 0.091 0.214 1.80 .07 .00 .02 .26 .21 .13 0.180 172 164 170 172 10.5 303.950 5.34 2.09 0.196 0.196 1.0 0.130 0.280 1.79 .11 .02-.01 .32 .25 .16 0.220 83 80 82 83 21.7 202.809 4.12 2.07 0.238 0.238 0.9 0.148 0.351 1.95 .03 .04 .01 .38 .40 .16 0.260 55 53 55 55 20.0 151.347 3.39 2.08 0.279 0.279 0.9 0.181 0.389 1.48 .07 .09-.05 .43 .36 .26 0.300 29 26 29 29 37.9 83.047 2.41 2.10 0.320 0.320 0.8 0.190 0.481 1.87 .21 .03-.03 .43 .31 .17 0.340 20 18 20 20 30.0 100.571 2.59 2.06 0.357 0.357 0.9 0.257 0.390 1.15 .13 .15-.11 .48 .37 .26 0.380 18 18 18 18 61.1 60.426 1.80 2.07 0.402 0.402 0.7 0.241 0.633 1.99 .18-.05 .06 .49 .38 .27 0.420 11 11 11 11 90.9 37.138 1.31 2.08 0.444 0.444 0.6 0.322 0.599 1.05-.01-.03-.03 .45 .30 .28 0.460 49 44 46 49 93.9 24.673 0.92 2.08 0.627 0.648 0.6 0.424 0.852 1.16-.07 .05-.02 .64 .56 .23 0.500 Integration of uqam001 ...1.1(1): component 1 in sample 1 (component 1 in mo_uqam001_0m.raw) dI/sig # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 9619 4265 4436 9619 5.4 1007.856 13.39 2.14 0.033 0.002 0.4 0.033 0.085 1.48 .06 .01 .01 .24 .19 .11 1.000 3019 1976 2007 3019 1.5 1928.690 22.13 2.21 0.064 0.002 1.4 0.040 0.097 1.65 .02 .01 .01 .15 .13 .09 2.000 885 669 672 885 0.2 3431.513 33.85 2.32 0.071 -0.002 2.4 0.041 0.090 1.67-.02 .00 .01 .09 .06 .07 3.000 349 287 287 349 0.0 5481.379 49.25 2.44 0.070 0.004 3.4 0.040 0.084 1.72-.01-.00 .00 .07 .05 .09 4.000 199 171 171 199 0.0 6550.903 58.65 2.56 0.075 -0.010 4.4 0.044 0.084 1.61-.02-.01 .01 .07 .04 .10 5.000 117 102 102 117 0.0 8679.657 73.66 2.64 0.074 -0.004 5.4 0.039 0.083 1.74-.02-.00-.01 .08 .03 .10 6.000 52 48 48 52 0.0 9799.184 86.57 2.84 0.075 -0.008 6.5 0.041 0.083 1.76-.00 .01 .00 .09 .04 .12 7.000 35 29 29 35 0.0 12043.274 99.24 2.99 0.074 -0.001 7.4 0.044 0.077 1.55-.03-.00-.03 .08 .03 .14 8.000 16 15 15 16 0.0 14977.688 105.28 3.01 0.079 0.013 8.4 0.060 0.061 1.04-.00 .01-.05 .10 .04 .11 9.000 21 17 17 21 0.0 26731.790 135.78 3.48 0.069 -0.023 9.4 0.051 0.058 1.06-.07-.01-.01 .11 .04 .09 10.000 8 8 8 8 0.0 17255.875 134.37 3.27 0.077 0.019 10.4 0.064 0.052 0.95-.00 .00-.08 .07 .02 .18 11.000 9 8 8 9 0.0 16902.100 138.14 3.49 0.082 -0.020 11.3 0.067 0.043 0.68-.05-.02 .02 .12 .04 .07 12.000 3 3 3 3 0.0 22828.266 150.52 3.19 0.083 0.033 12.5 0.048 0.079 1.33 .04 .00 .05 .13 .02 .06 13.000 4 4 4 4 0.0 11243.375 122.51 3.05 0.109 -0.012 13.4 0.066 0.087 1.26-.02 .03 .06 .10 .07 .21 14.000 5 5 5 5 0.0 23930.660 140.80 3.66 0.104 -0.024 14.6 0.070 0.075 1.23-.03 .01 .04 .12 .03 .13 15.000 3 3 3 3 0.0 31280.966 179.60 3.54 0.087 0.087 15.4 0.047 0.071 1.31 .06 .02 .10 .07 .02 .12 16.000 1 1 1 1 0.0 15442.600 133.01 3.39 0.127 -0.127 16.8 0.047 0.159 4.14-.12-.02 .00 .12 .02 .00 17.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 18.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 19.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 20.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 21.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 22.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 23.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 24.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 25.000 Integration of uqam001 ...1.1(1): component 1 in sample 1 (component 1 in mo_uqam001_0m.raw) Overall # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 14412 4724 4968 14345 4.0 1747.181 21.38 2.19 0.055 0.000 1.0 0.039 0.089 1.58 .04 .01 .01 .21 .17 .10 1.000 Integration of uqam001 ...1.1(1): component 1 in sample 1 (component 1 in mo_uqam001_0m.raw) Centric # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 1.000 Coverage Statistics Integration of uqam001 ...1.1(1): component 1 in sample 1 (component 1 in mo_uqam001_0m.raw) .......Shell...... Angstrms #Obs Theory %Compl Redund Rsym Pairs %Pairs Rshell #Sigma %<2s to 1.652 499 499 100.00 3.94 0.051 499 100.00 0.051 58.59 0.3 to 1.312 995 995 100.00 3.85 0.052 993 99.80 0.054 28.00 0.5 to 1.146 1487 1487 100.00 3.71 0.052 1481 99.60 0.054 19.75 2.7 to 1.042 1996 1996 100.00 3.56 0.052 1979 99.15 0.056 15.88 2.8 to 0.967 2498 2498 100.00 3.42 0.053 2470 98.88 0.061 12.62 2.4 to 0.910 3003 3003 100.00 3.29 0.053 2960 98.57 0.062 10.44 4.3 to 0.865 3486 3486 100.00 3.18 0.054 3415 97.96 0.066 8.58 6.5 to 0.827 3993 3993 100.00 3.08 0.054 3884 97.27 0.075 7.49 7.7 to 0.795 4483 4483 100.00 2.99 0.055 4324 96.45 0.079 6.40 7.9 to 0.768 4968 4986 99.64 2.90 0.055 4724 94.75 0.085 5.64 11.5 Local LS refinement averages ============== 03/22/13 10:34:26 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Local averages for component 1.1(1) (component 1 in sample 1, 1 in file) Number of local refinements averaged: 24 Averaged orientation ('UB') matrix: 0.0645907 0.0089129 0.0899597 0.0453457 0.1005940 0.0377716 -0.0700715 0.0286316 0.0437722 Weighted average cell constants: A B C Alpha Beta Gamma Vol 10.3631 11.2199 11.4987 117.721 107.596 95.617 1082.16 0.0003 0.0004 0.0004 0.001 0.001 0.001 0.11 Std deviations of the 24 input local LS results: 0.0061 0.0086 0.0078 0.033 0.029 0.032 1.82 Range of reflections used: Worst res Best res Min 2Theta Max 2Theta 9.3520 0.7707 4.355 54.917 Crystal system constraint: 1 (Triclinic) Parameter constraint mask: T (512 = 200[hex]) T: Crystal Translations Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw 0.0641 -0.2230 -0.0279 -0.0775 -0.0537 -0.1096 Unconstrained global unit cell refinement ============== 03/22/13 10:34:26 Performing final unit cell least squares on file /home/isengard/data/uqam001/work/mo_uqam001_01._ma Input file contains 7993 reflections Refinement includes 1 sample Sample 1 contains component 1 Maximum allowed reflections = 9999 1 reflection will be stored in memory per 1 reflection read ................ Global Refinement, sample 1 of 1 -- single-component data This sample is a single crystal with 3 indices (HKL) Orientation LS for Sample 1 of 1, component 1 in sample, 1 in .p4p/.spin file (7993 input reflections)... Relative SVD-filter threshold: 0.0000010 Starting gradient-expansion term: 0.0020000 Weighting multipier for Z terms: 1.0000000 Minimum elements to filter: 0 Maximum number of LS cycles: 25 Vertical tilt of beam (deg): 0.0000 Individual reflection weights will be used in the refinement Wavelength, relative uncertainty: 0.7107300, 0.0000089 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Reflection Summary: 'RLV.Excl' are reflections excluded after cycle 1 because RLV error exceeded 0.0250: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1.1(1) 7993 0 7993 9.3511 0.7711 4.356 54.887 Orientation ('UB') matrix: 0.0645449 0.0089647 0.0899842 0.0452739 0.1006292 0.0378296 -0.0701599 0.0285173 0.0436770 A B C Alpha Beta Gamma Vol 10.3632 11.2217 11.5003 117.7439 107.5881 95.6222 1082.24 0.0005 0.0006 0.0006 0.0006 0.0007 0.0007 0.16 Corrected for goodness of fit: 0.0008 0.0009 0.0009 0.0010 0.0011 0.0011 0.26 Crystal system constraint: 0 (Unconstrained) Parameter constraint mask: 0 (0 = 0[hex]) Eulerian angles (deg): -106.474 55.038 -125.789 Goniometer zeros (deg): 0.0000* -0.0075 0.0000* -0.0670 (*=never refined) Crystal translations (pixels): -0.2141 0.0644 -0.3773 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw 0.0667 -0.0046 -0.0305 -0.0806 -0.0571 -0.1046 Refinement statistics: StartingRes FinalRes GOF #Cycles #Filtered Code 8.31040e+05 5.94953e+04 1.60 4 0 0 Overall statistics for terms in X, Y, and Z: X Y Z Number of nonzero-weight terms: 7993 7993 7148 Average input ESD (pix, pix, deg): 0.11572 0.11171 0.06048 Goodness of fit: 1.39954 1.91678 1.42293 Highest-magnitude correlations: 1 0.98151 X-Center1 / C1 2 0.98117 X-Center1 / A1 3 0.98055 X-Center1 / B1 4 0.98018 Distance1 / X-Center1 5 0.97829 Distance1 / C1 6 0.97757 Distance1 / A1 7 0.97595 Distance1 / B1 8 0.97504 C1 / B1 9 0.97217 C1 / A1 10 0.96825 B1 / A1 New orientation is in /home/isengard/data/uqam001/work/mo_uqam001_0u.p4p Constrained global unit cell refinement ============= 03/22/13 10:34:28 Performing final unit cell least squares on file /home/isengard/data/uqam001/work/mo_uqam001_01._ma Input file contains 7993 reflections Refinement includes 1 sample Sample 1 contains component 1 Maximum allowed reflections = 9999 1 reflection will be stored in memory per 1 reflection read ................ Global Refinement, sample 1 of 1 -- single-component data This sample is a single crystal with 3 indices (HKL) Orientation LS for Sample 1 of 1, component 1 in sample, 1 in .p4p/.spin file (7993 input reflections)... Relative SVD-filter threshold: 0.0000010 Starting gradient-expansion term: 0.0020000 Weighting multipier for Z terms: 1.0000000 Minimum elements to filter: 0 Maximum number of LS cycles: 25 Vertical tilt of beam (deg): 0.0000 Individual reflection weights will be used in the refinement Wavelength, relative uncertainty: 0.7107300, 0.0000089 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Reflection Summary: 'RLV.Excl' are reflections excluded after cycle 1 because RLV error exceeded 0.0250: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1.1(1) 7993 0 7993 9.3511 0.7711 4.356 54.887 Orientation ('UB') matrix: 0.0645449 0.0089647 0.0899842 0.0452739 0.1006292 0.0378296 -0.0701599 0.0285173 0.0436770 A B C Alpha Beta Gamma Vol 10.3632 11.2217 11.5003 117.7439 107.5881 95.6222 1082.24 0.0005 0.0006 0.0006 0.0006 0.0007 0.0007 0.16 Corrected for goodness of fit: 0.0008 0.0009 0.0009 0.0010 0.0011 0.0011 0.26 Crystal system constraint: 1 (Triclinic) Parameter constraint mask: 0 (0 = 0[hex]) Eulerian angles (deg): -106.474 55.038 -125.789 Goniometer zeros (deg): 0.0000* -0.0075 0.0000* -0.0670 (*=never refined) Crystal translations (pixels): -0.2141 0.0644 -0.3773 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw 0.0667 -0.0046 -0.0305 -0.0806 -0.0571 -0.1046 Refinement statistics: StartingRes FinalRes GOF #Cycles #Filtered Code 5.94953e+04 5.94953e+04 1.60 1 0 0 Overall statistics for terms in X, Y, and Z: X Y Z Number of nonzero-weight terms: 7993 7993 7148 Average input ESD (pix, pix, deg): 0.11572 0.11171 0.06048 Goodness of fit: 1.39954 1.91678 1.42293 Highest-magnitude correlations: 1 0.98151 X-Center1 / C1 2 0.98117 X-Center1 / A1 3 0.98055 X-Center1 / B1 4 0.98018 Distance1 / X-Center1 5 0.97829 Distance1 / C1 6 0.97757 Distance1 / A1 7 0.97595 Distance1 / B1 8 0.97504 C1 / B1 9 0.97217 C1 / A1 10 0.96825 B1 / A1 New orientation is in /home/isengard/data/uqam001/work/mo_uqam001_0m.p4p End global unit cell refinement ======================== 03/22/13 10:34:28