SS QQQQ U U AAA DDDD S S Q Q U U A A D D S Q Q U U A A D D SS Q Q U U AAAAA D D S Q Q U U A A D D S Q Q U U A A D D S S Q Q Q U U A A D D SS QQQQ UUU A A DDDD Q Titrace SNAZOXU Co-solí Jindøich Èapek METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* CO ABSENT SNZX ABSENT ABSENT ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 CO(1)SNZX(1).................. 5.6000 VARY VARY 2 CO(1)SNZX(2).................. 9.6000 VARY VARY 3 CO(1)SNZX(3).................. 14.6000 VARY VARY NUMBER OF METALS = 1 NUMBER OF LIGANDS = 1 NUMBER OF COMPLEXES = 3 NUMBER OF CONSTANT TO BE VARIED = 3 NUMBER OF SETS OF MOLAR ABSORPTIVITIES TO BE FOUND = 4 THE FOLLOWING#MOL. ABS. OF THE COMPONENT(S) WILL BE VARIED. I.E... SNZX THE MOL. ABS. OF ALL OTHER COMPONENTS WILL BE FIXED THE FOLLOWING SPECIES AND/OR COMPLEXES HAVE FIXED (ZERO OR READ IN) MOL.ABS. CO MTL2 IS ABSENT LIG2 IS ABSENT *** BRONSTED CONSTANTS WILL BE CALCULATED *** NUMBER OF CYCLES DESIRED = 99 TEMPERATURE IS 25.0DEGREE C SPECIAL REGION COVERED IS 380.0 TO 650.0 AT 10.0 INTERVALS ABSORBANCE MATRIX FOR 19 SOLUTIONS AND 28 WAVELENGTHES SOLN. A B S O R B A N C E M E A S U R E D 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1 0.4218 0.4545 0.4954 0.5335 0.5710 0.6145 0.6494 0.6914 0.7575 0.8398 0.9222 0.9945 1.0522 1.0798 1.0474 0.9560 0.8549 0.7538 0.6193 0.4400 0.2569 0.1286 0.0609 0.0300 0.0161 0.0096 0.0064 0.0046 2 0.4343 0.4649 0.5047 0.5436 0.5840 0.6306 0.6687 0.7125 0.7778 0.8559 0.9330 0.9987 1.0490 1.0695 1.0313 0.9367 0.8339 0.7308 0.5976 0.4235 0.2476 0.1249 0.0601 0.0302 0.0164 0.0099 0.0066 0.0047 3 0.4442 0.4730 0.5115 0.5513 0.5945 0.6441 0.6851 0.7309 0.7954 0.8696 0.9423 1.0021 1.0460 1.0598 1.0162 0.9186 0.8141 0.7097 0.5781 0.4091 0.2398 0.1222 0.0600 0.0310 0.0174 0.0107 0.0073 0.0054 4 0.4562 0.4817 0.5186 0.5601 0.6080 0.6627 0.7086 0.7576 0.8207 0.8891 0.9545 1.0050 1.0383 1.0415 0.9893 0.8873 0.7795 0.6732 0.5446 0.3842 0.2257 0.1161 0.0581 0.0305 0.0170 0.0101 0.0064 0.0043 5 0.4722 0.4945 0.5297 0.5728 0.6250 0.6846 0.7352 0.7868 0.8482 0.9103 0.9679 1.0089 1.0316 1.0238 0.9633 0.8571 0.7458 0.6383 0.5127 0.3611 0.2136 0.1122 0.0582 0.0320 0.0186 0.0114 0.0074 0.0052 6 0.4877 0.5063 0.5400 0.5847 0.6413 0.7056 0.7607 0.8144 0.8732 0.9299 0.9788 1.0102 1.0221 1.0032 0.9349 0.8252 0.7105 0.6017 0.4796 0.3370 0.2006 0.1072 0.0574 0.0325 0.0192 0.0116 0.0073 0.0048 7 0.5013 0.5169 0.5490 0.5955 0.6559 0.7248 0.7840 0.8394 0.8956 0.9474 0.9876 1.0099 1.0113 0.9825 0.9065 0.7933 0.6759 0.5664 0.4475 0.3140 0.1882 0.1025 0.0565 0.0328 0.0196 0.0117 0.0072 0.0045 8 0.5142 0.5267 0.5577 0.6059 0.6702 0.7433 0.8060 0.8631 0.9173 0.9636 0.9956 1.0093 1.0007 0.9624 0.8793 0.7623 0.6427 0.5327 0.4176 0.2925 0.1769 0.0983 0.0560 0.0336 0.0204 0.0123 0.0074 0.0045 9 0.5325 0.5415 0.5706 0.6211 0.6896 0.7676 0.8344 0.8924 0.9451 0.9840 1.0064 1.0096 0.9897 0.9396 0.8488 0.7270 0.6050 0.4945 0.3839 0.2689 0.1652 0.0950 0.0568 0.0357 0.0226 0.0141 0.0089 0.0058 10 0.5462 0.5520 0.5800 0.6324 0.7052 0.7876 0.8579 0.9170 0.9680 0.9997 1.0134 1.0072 0.9769 0.9158 0.8184 0.6920 0.5681 0.4579 0.3522 0.2465 0.1535 0.0909 0.0564 0.0365 0.0234 0.0147 0.0092 0.0059 11 0.5594 0.5626 0.5896 0.6438 0.7206 0.8067 0.8797 0.9407 0.9890 1.0142 1.0198 1.0045 0.9646 0.8941 0.7896 0.6595 0.5342 0.4243 0.3230 0.2259 0.1426 0.0869 0.0557 0.0371 0.0242 0.0152 0.0095 0.0061 12 0.5731 0.5736 0.6002 0.6564 0.7366 0.8261 0.9014 0.9642 1.0093 1.0286 1.0268 1.0034 0.9547 0.8758 0.7647 0.6315 0.5050 0.3959 0.2985 0.2092 0.1346 0.0848 0.0567 0.0392 0.0268 0.0178 0.0120 0.0086 13 0.5860 0.5834 0.6096 0.6685 0.7536 0.8477 0.9264 0.9907 1.0319 1.0431 1.0311 0.9968 0.9358 0.8460 0.7256 0.5882 0.4601 0.3520 0.2603 0.1813 0.1177 0.0759 0.0517 0.0359 0.0240 0.0153 0.0096 0.0062 14 0.5986 0.5936 0.6200 0.6814 0.7708 0.8681 0.9499 1.0145 1.0526 1.0571 1.0367 0.9936 0.9229 0.8244 0.6964 0.5558 0.4264 0.3196 0.2322 0.1611 0.1059 0.0702 0.0490 0.0348 0.0237 0.0154 0.0101 0.0069 15 0.6095 0.6020 0.6288 0.6937 0.7880 0.8891 0.9745 1.0390 1.0734 1.0703 1.0412 0.9886 0.9076 0.7990 0.6630 0.5184 0.3880 0.2822 0.1998 0.1365 0.0899 0.0603 0.0424 0.0301 0.0204 0.0130 0.0083 0.0055 16 0.6202 0.6107 0.6385 0.7075 0.8073 0.9126 1.0014 1.0662 1.0960 1.0856 1.0480 0.9860 0.8946 0.7756 0.6314 0.4825 0.3507 0.2460 0.1680 0.1118 0.0730 0.0490 0.0344 0.0245 0.0168 0.0110 0.0073 0.0052 17 0.6265 0.6153 0.6445 0.7175 0.8220 0.9311 1.0223 1.0871 1.1134 1.0979 1.0542 0.9849 0.8858 0.7589 0.6084 0.4558 0.3228 0.2186 0.1434 0.0921 0.0588 0.0385 0.0264 0.0185 0.0126 0.0086 0.0060 0.0043 18 0.6291 0.6171 0.6473 0.7223 0.8289 0.9396 1.0320 1.0968 1.1214 1.1036 1.0576 0.9852 0.8828 0.7523 0.5989 0.4446 0.3108 0.2067 0.1328 0.0834 0.0522 0.0335 0.0225 0.0156 0.0108 0.0077 0.0057 0.0044 19 0.6271 0.6150 0.6456 0.7218 0.8295 0.9412 1.0341 1.0990 1.1227 1.1038 1.0562 0.9822 0.8780 0.7456 0.5909 0.4357 0.3018 0.1982 0.1251 0.0771 0.0473 0.0297 0.0195 0.0132 0.0093 0.0068 0.0053 0.0043 TRACE= 11.856476 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 28 COLUMNS AND 19 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 11.583032 11.583033 0.273444 27 0.100636 2 0.273135 11.856167 0.000309 26 0.003450 3 0.000249 11.856416 0.000061 25 0.001557 4 0.000059 11.856474 0.000002 24 0.000294 5 0.000001 11.856475 0.000001 23 0.000204 6 0.000000 11.856475 0.000001 22 0.000159 7 0.000000 11.856475 0.000000 21 0.000106 8 0.000000 11.856475 0.000000 20 0.000077 9 0.000000 11.856475 0.000000 19 0.000073 10 0.000000 11.856475 0.000000 18 0.000069 11 0.000000 11.856475 0.000000 17 0.000066 12 0.000000 11.856475 0.000000 16 0.000065 13 0.000000 11.856475 0.000000 15 0.000064 14 0.000000 11.856475 0.000000 14 0.000062 15 0.000000 11.856475 0.000000 13 0.000061 16 0.000000 11.856475 0.000000 12 0.000059 17 0.000000 11.856475 0.000000 11 0.000057 18 0.000000 11.856475 0.000000 10 0.000055 19 0.000000 11.856475 0.000000 9 0.000054 20 0.000000 11.856475 0.000000 8 0.000052 21 0.000000 11.856475 0.000000 7 0.000050 22 0.000000 11.856475 0.000000 6 0.000048 23 0.000000 11.856475 0.000000 5 0.000045 24 0.000000 11.856475 0.000000 4 0.000042 25 0.000000 11.856475 0.000000 3 0.000040 26 0.000000 11.856475 0.000000 2 0.000038 27 0.000000 11.856475 0.000000 1 0.000035 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 12 2 0.001 26 -0.001 27 -0.001 28 -0.002 TRACE= 11.856525 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 28 COLUMNS AND 19 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 11.583080 11.583080 0.273445 27 0.100636 2 0.273136 11.856216 0.000308 26 0.003443 3 0.000248 11.856464 0.000060 25 0.001550 4 0.000058 11.856523 0.000002 24 0.000259 5 0.000001 11.856524 0.000001 23 0.000198 6 0.000000 11.856524 0.000001 22 0.000163 7 0.000000 11.856524 0.000000 21 0.000114 8 0.000000 11.856524 0.000000 20 0.000089 9 0.000000 11.856524 0.000000 19 0.000085 10 0.000000 11.856524 0.000000 18 0.000082 11 0.000000 11.856524 0.000000 17 0.000079 12 0.000000 11.856524 0.000000 16 0.000077 13 0.000000 11.856524 0.000000 15 0.000074 14 0.000000 11.856524 0.000000 14 0.000072 15 0.000000 11.856524 0.000000 13 0.000070 16 0.000000 11.856524 0.000000 12 0.000068 17 0.000000 11.856524 0.000000 11 0.000065 18 0.000000 11.856524 0.000000 10 0.000062 19 0.000000 11.856524 0.000000 9 0.000059 20 0.000000 11.856524 0.000000 8 0.000057 21 0.000000 11.856524 0.000000 7 0.000055 22 0.000000 11.856524 0.000000 6 0.000053 23 0.000000 11.856524 0.000000 5 0.000050 24 0.000000 11.856524 0.000000 4 0.000048 25 0.000000 11.856524 0.000000 3 0.000047 26 0.000000 11.856524 0.000000 2 0.000045 27 0.000000 11.856524 0.000000 1 0.000043 KNOWN AND FIXED MOLAR ABSORPTIVITIES HEADING 1#REFERS TO THE SPECIES CO HEADING 2#REFERS TO THE SPECIES MTL2 IS ABSENT HEADING 4#REFERS TO THE SPECIES LIG2 IS ABSENT 1 2 4 380.00 0.0000D-01 0.0000D-01 0.0000D-01 390.00 0.0000D-01 0.0000D-01 0.0000D-01 400.00 0.0000D-01 0.0000D-01 0.0000D-01 410.00 0.0000D-01 0.0000D-01 0.0000D-01 420.00 0.0000D-01 0.0000D-01 0.0000D-01 430.00 0.0000D-01 0.0000D-01 0.0000D-01 440.00 0.0000D-01 0.0000D-01 0.0000D-01 450.00 0.0000D-01 0.0000D-01 0.0000D-01 460.00 0.0000D-01 0.0000D-01 0.0000D-01 470.00 0.0000D-01 0.0000D-01 0.0000D-01 480.00 0.0000D-01 0.0000D-01 0.0000D-01 490.00 0.0000D-01 0.0000D-01 0.0000D-01 500.00 0.0000D-01 0.0000D-01 0.0000D-01 510.00 0.0000D-01 0.0000D-01 0.0000D-01 520.00 0.0000D-01 0.0000D-01 0.0000D-01 530.00 0.0000D-01 0.0000D-01 0.0000D-01 540.00 0.0000D-01 0.0000D-01 0.0000D-01 550.00 0.0000D-01 0.0000D-01 0.0000D-01 560.00 0.0000D-01 0.0000D-01 0.0000D-01 570.00 0.0000D-01 0.0000D-01 0.0000D-01 580.00 0.0000D-01 0.0000D-01 0.0000D-01 590.00 0.0000D-01 0.0000D-01 0.0000D-01 600.00 0.0000D-01 0.0000D-01 0.0000D-01 610.00 0.0000D-01 0.0000D-01 0.0000D-01 620.00 0.0000D-01 0.0000D-01 0.0000D-01 630.00 0.0000D-01 0.0000D-01 0.0000D-01 640.00 0.0000D-01 0.0000D-01 0.0000D-01 650.00 0.0000D-01 0.0000D-01 0.0000D-01 1Titrace SNAZOXU Co-solí Jindøich Èapek COMPOSITION OF SOLUTIONS USED TO OBTAIN SPECTRA SPECTRUM METAL 1 METAL 2 LIGAND 1 LIGAND 2 PH PATHLENGTH L1/M1 L2/M1 L1/M2 L2/M2 H/L1 H/L2 NUMBER ------------- MOLES PER LITER ------------- (CMS.) ------------------CONCENTRATION RATIO------------------ 1 1.9890D-05 0.0000D-01 4.2900D-04 0.0000D-01 4.776 0.198 21.57 0.00 0.00 0.00 0.04********** 2 2.9840D-05 0.0000D-01 4.2900D-04 0.0000D-01 4.776 0.198 14.38 0.00 0.00 0.00 0.04********** 3 3.9780D-05 0.0000D-01 4.2900D-04 0.0000D-01 4.774 0.198 10.78 0.00 0.00 0.00 0.04********** 4 5.5700D-05 0.0000D-01 4.2900D-04 0.0000D-01 4.773 0.198 7.70 0.00 0.00 0.00 0.04********** 5 7.1610D-05 0.0000D-01 4.2900D-04 0.0000D-01 4.771 0.198 5.99 0.00 0.00 0.00 0.04********** 6 8.7520D-05 0.0000D-01 4.2900D-04 0.0000D-01 4.770 0.198 4.90 0.00 0.00 0.00 0.04********** 7 1.0340D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.768 0.198 4.15 0.00 0.00 0.00 0.04********** 8 1.1930D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.766 0.198 3.60 0.00 0.00 0.00 0.04********** 9 1.3920D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.764 0.198 3.08 0.00 0.00 0.00 0.04********** 10 1.5910D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.762 0.198 2.70 0.00 0.00 0.00 0.04********** 11 1.7900D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.761 0.198 2.40 0.00 0.00 0.00 0.04********** 12 1.9890D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.759 0.198 2.16 0.00 0.00 0.00 0.04********** 13 2.2880D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.756 0.198 1.87 0.00 0.00 0.00 0.04********** 14 2.5860D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.753 0.198 1.66 0.00 0.00 0.00 0.04********** 15 2.9840D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.749 0.198 1.44 0.00 0.00 0.00 0.04********** 16 3.5800D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.743 0.198 1.20 0.00 0.00 0.00 0.04********** 17 4.5750D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.734 0.198 0.94 0.00 0.00 0.00 0.04********** 18 5.9670D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.721 0.198 0.72 0.00 0.00 0.00 0.04********** 19 9.9460D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.687 0.198 0.43 0.00 0.00 0.00 0.05********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.339891D-01 -0.683578D-02 -0.962490D-02 CC = -0.683578D-02 0.270046D-02 0.858560D-03 CC = -0.962490D-02 0.858560D-03 0.370023D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.478494D-02 DE = 0.469065D-03 CK= 0.525434D-03 DE = -0.960269D-05 CK= -0.265297D-02 DE = -0.152827D-03 BC(INVERT) = 0.206555D+04 0.380080D+04 0.449094D+04 BC(INVERT) = 0.380080D+04 0.739361D+04 0.817097D+04 BC(INVERT) = 0.449094D+04 0.817097D+04 0.100560D+05 OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)=-8.961E-01 CORRELATION MATRIX 0.100000D+01 0.972587D+00 0.100000D+01 0.985386D+00 0.947615D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 2.6926D-03 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 2.4647D-03 1 5.5663 0.1120 SHIFT= -0.0337 2 9.9941 0.2119 SHIFT= 0.3941 3 14.1519 0.2472 SHIFT= -0.4481 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.304262D-01 -0.170518D-01 -0.588253D-03 CC = -0.170518D-01 0.110101D-01 -0.813732D-03 CC = -0.588253D-03 -0.813732D-03 0.969566D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.734202D-02 DE = 0.455108D-03 CK= -0.348041D-02 DE = -0.385206D-04 CK= -0.675540D-03 DE = -0.111377D-03 BC(INVERT) = 0.384920D+04 0.653971D+04 0.782399D+04 BC(INVERT) = 0.653971D+04 0.112076D+05 0.133740D+05 BC(INVERT) = 0.782399D+04 0.133740D+05 0.170028D+05 OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)=-5.893E-01 CORRELATION MATRIX 0.100000D+01 0.995671D+00 0.100000D+01 0.967124D+00 0.968824D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.2035D-03 1 5.7810 0.0747 SHIFT= 0.2147 2 9.9669 0.1274 SHIFT= -0.0272 3 13.8573 0.1569 SHIFT= -0.2947 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.196368D-01 -0.126820D-01 0.698532D-03 CC = -0.126820D-01 0.859331D-02 -0.810324D-03 CC = 0.698532D-03 -0.810324D-03 0.427369D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.859372D-03 DE = 0.557197D-03 CK= -0.380624D-03 DE = -0.958022D-04 CK= -0.159703D-03 DE = -0.952105D-04 BC(INVERT) = 0.462859D+04 0.744935D+04 0.655914D+04 BC(INVERT) = 0.744935D+04 0.121309D+05 0.108251D+05 BC(INVERT) = 0.655914D+04 0.108251D+05 0.121443D+05 CORRELATION MATRIX 0.100000D+01 0.994142D+00 0.100000D+01 0.874857D+00 0.891869D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.0940D-03 1 5.8757 0.0744 SHIFT= 0.0948 2 10.0226 0.1205 SHIFT= 0.0557 3 13.4342 0.1206 SHIFT= -0.4230 3 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.159678D-01 -0.107839D-01 0.814632D-03 CC = -0.107839D-01 0.749062D-02 -0.623872D-03 CC = 0.814632D-03 -0.623872D-03 0.126938D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.113767D-03 DE = 0.525143D-03 CK= -0.108759D-03 DE = -0.127861D-03 CK= -0.441464D-05 DE = -0.504042D-04 BC(INVERT) = 0.286016D+04 0.438302D+04 0.318632D+04 BC(INVERT) = 0.438302D+04 0.694273D+04 0.599366D+04 BC(INVERT) = 0.318632D+04 0.599366D+04 0.168870D+05 CORRELATION MATRIX 0.100000D+01 0.983588D+00 0.100000D+01 0.458477D+00 0.553542D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.0822D-03 1 5.7103 0.0579 SHIFT= -0.1654 2 9.7397 0.0902 SHIFT= -0.2829 3 13.0703 0.1406 SHIFT= -0.3639 4 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.161969D-01 -0.107746D-01 0.740140D-03 CC = -0.107746D-01 0.733579D-02 -0.549294D-03 CC = 0.740140D-03 -0.549294D-03 0.101325D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.485377D-05 DE = 0.538249D-03 CK= 0.125957D-04 DE = -0.136490D-03 CK= -0.542527D-05 DE = -0.449604D-04 BC(INVERT) = 0.335792D+04 0.521038D+04 0.371770D+04 BC(INVERT) = 0.521038D+04 0.831423D+04 0.701257D+04 BC(INVERT) = 0.371770D+04 0.701257D+04 0.207288D+05 CORRELATION MATRIX 0.100000D+01 0.986104D+00 0.100000D+01 0.445607D+00 0.534170D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.0815D-03 1 5.7721 0.0627 SHIFT= 0.0618 2 9.8317 0.0986 SHIFT= 0.0920 3 13.0642 0.1557 SHIFT= -0.0061 5 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.157541D-01 -0.104598D-01 0.670550D-03 CC = -0.104598D-01 0.712057D-02 -0.486732D-03 CC = 0.670550D-03 -0.486732D-03 0.738328D-04 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.368512D-05 DE = 0.528949D-03 CK= -0.679443D-05 DE = -0.139520D-03 CK= 0.156222D-05 DE = -0.381730D-04 BC(INVERT) = 0.293826D+04 0.453623D+04 0.321910D+04 BC(INVERT) = 0.453623D+04 0.725887D+04 0.665502D+04 BC(INVERT) = 0.321910D+04 0.665502D+04 0.281805D+05 CORRELATION MATRIX 0.100000D+01 0.982234D+00 0.100000D+01 0.353765D+00 0.465308D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.0812D-03 1 5.7355 0.0586 SHIFT= -0.0366 2 9.7760 0.0921 SHIFT= -0.0556 3 13.0512 0.1815 SHIFT= -0.0131 6 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.159834D-01 -0.106169D-01 0.703426D-03 CC = -0.106169D-01 0.722166D-02 -0.514306D-03 CC = 0.703426D-03 -0.514306D-03 0.848803D-04 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.101850D-05 DE = 0.534204D-03 CK= 0.393790D-05 DE = -0.138637D-03 CK= -0.129684D-05 DE = -0.410442D-04 BC(INVERT) = 0.314926D+04 0.487473D+04 0.343814D+04 BC(INVERT) = 0.487473D+04 0.778916D+04 0.679780D+04 BC(INVERT) = 0.343814D+04 0.679780D+04 0.244777D+05 CORRELATION MATRIX 0.100000D+01 0.984240D+00 0.100000D+01 0.391593D+00 0.492309D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.0812D-03 1 5.7534 0.0607 SHIFT= 0.0179 2 9.8028 0.0954 SHIFT= 0.0268 3 13.0497 0.1692 SHIFT= -0.0015 7 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.158581D-01 -0.105264D-01 0.682193D-03 CC = -0.105264D-01 0.715938D-02 -0.495953D-03 CC = 0.682193D-03 -0.495953D-03 0.774183D-04 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.841579D-06 DE = 0.531462D-03 CK= -0.197967D-05 DE = -0.139450D-03 CK= 0.551095D-06 DE = -0.391342D-04 BC(INVERT) = 0.303076D+04 0.468527D+04 0.330814D+04 BC(INVERT) = 0.468527D+04 0.749411D+04 0.672276D+04 BC(INVERT) = 0.330814D+04 0.672276D+04 0.268332D+05 CORRELATION MATRIX 0.100000D+01 0.983103D+00 0.100000D+01 0.366836D+00 0.474080D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.0812D-03 1 5.7434 0.0595 SHIFT= -0.0100 2 9.7878 0.0936 SHIFT= -0.0151 3 13.0484 0.1771 SHIFT= -0.0013 8 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.159242D-01 -0.105731D-01 0.692739D-03 CC = -0.105731D-01 0.719065D-02 -0.504899D-03 CC = 0.692739D-03 -0.504899D-03 0.809810D-04 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.319209D-06 DE = 0.532945D-03 CK= 0.111449D-05 DE = -0.139104D-03 CK= -0.338609D-06 DE = -0.400580D-04 BC(INVERT) = 0.309242D+04 0.478394D+04 0.337324D+04 BC(INVERT) = 0.478394D+04 0.764806D+04 0.676059D+04 BC(INVERT) = 0.337324D+04 0.676059D+04 0.256436D+05 CORRELATION MATRIX 0.100000D+01 0.983696D+00 0.100000D+01 0.378798D+00 0.482747D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.0812D-03 1 5.7486 0.0601 SHIFT= 0.0052 2 9.7955 0.0946 SHIFT= 0.0078 3 13.0483 0.1731 SHIFT= -0.0001 9 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.158888D-01 -0.105477D-01 0.686797D-03 CC = -0.105477D-01 0.717327D-02 -0.499810D-03 CC = 0.686797D-03 -0.499810D-03 0.789397D-04 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.205922D-06 DE = 0.532160D-03 CK= -0.574349D-06 DE = -0.139319D-03 CK= 0.167346D-06 DE = -0.395316D-04 BC(INVERT) = 0.305907D+04 0.473064D+04 0.333745D+04 BC(INVERT) = 0.473064D+04 0.756505D+04 0.674057D+04 BC(INVERT) = 0.333745D+04 0.674057D+04 0.263094D+05 CORRELATION MATRIX 0.100000D+01 0.983374D+00 0.100000D+01 0.372018D+00 0.477788D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.0812D-03 1 5.7458 0.0598 SHIFT= -0.0028 2 9.7913 0.0940 SHIFT= -0.0042 3 13.0482 0.1754 SHIFT= -0.0002 10 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.159076D-01 -0.105610D-01 0.689875D-03 CC = -0.105610D-01 0.718232D-02 -0.502432D-03 CC = 0.689875D-03 -0.502432D-03 0.799862D-04 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.984057D-07 DE = 0.532578D-03 CK= 0.310851D-06 DE = -0.139213D-03 CK= -0.925842D-07 DE = -0.398024D-04 BC(INVERT) = 0.307665D+04 0.475874D+04 0.335613D+04 BC(INVERT) = 0.475874D+04 0.760886D+04 0.675114D+04 BC(INVERT) = 0.335613D+04 0.675114D+04 0.259630D+05 CORRELATION MATRIX 0.100000D+01 0.983544D+00 0.100000D+01 0.375511D+00 0.480330D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.0812D-03 1 5.7473 0.0600 SHIFT= 0.0015 2 9.7935 0.0943 SHIFT= 0.0022 3 13.0482 0.1742 SHIFT= 0.0000 11 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.158976D-01 -0.105539D-01 0.688214D-03 CC = -0.105539D-01 0.717745D-02 -0.501013D-03 CC = 0.688214D-03 -0.501013D-03 0.794187D-04 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.553341D-07 DE = 0.532356D-03 CK= -0.163702D-06 DE = -0.139272D-03 CK= 0.481892D-07 DE = -0.396558D-04 BC(INVERT) = 0.306726D+04 0.474374D+04 0.334610D+04 BC(INVERT) = 0.474374D+04 0.758548D+04 0.674551D+04 BC(INVERT) = 0.334610D+04 0.674551D+04 0.261495D+05 CORRELATION MATRIX 0.100000D+01 0.983453D+00 0.100000D+01 0.373622D+00 0.478952D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.0812D-03 1 5.7465 0.0599 SHIFT= -0.0008 2 9.7924 0.0942 SHIFT= -0.0012 3 13.0482 0.1748 SHIFT= 0.0000 12 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.159029D-01 -0.105577D-01 0.689090D-03 CC = -0.105577D-01 0.718003D-02 -0.501761D-03 CC = 0.689090D-03 -0.501761D-03 0.797172D-04 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.285370D-07 DE = 0.532474D-03 CK= 0.874523D-07 DE = -0.139241D-03 CK= -0.259036D-07 DE = -0.397329D-04 BC(INVERT) = 0.307224D+04 0.475170D+04 0.335140D+04 BC(INVERT) = 0.475170D+04 0.759788D+04 0.674850D+04 BC(INVERT) = 0.335140D+04 0.674850D+04 0.260510D+05 CORRELATION MATRIX 0.100000D+01 0.983501D+00 0.100000D+01 0.374617D+00 0.479677D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.0812D-03 1 5.7469 0.0599 SHIFT= 0.0004 2 9.7930 0.0942 SHIFT= 0.0006 3 13.0482 0.1745 SHIFT= 0.0000 13 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 13 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 19 SOLUTIONS AND 28 WAVELENGTHES SOLN. A B S O R B A N C E S M O O T H E D 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1 0.4218 0.4545 0.4954 0.5335 0.5710 0.6145 0.6494 0.6914 0.7575 0.8398 0.9222 0.9945 1.0522 1.0798 1.0474 0.9560 0.8549 0.7538 0.6193 0.4400 0.2569 0.1286 0.0609 0.0300 0.0161 0.0096 0.0064 0.0046 2 0.4343 0.4649 0.5047 0.5436 0.5840 0.6306 0.6687 0.7125 0.7778 0.8559 0.9330 0.9987 1.0490 1.0695 1.0313 0.9367 0.8339 0.7308 0.5976 0.4235 0.2476 0.1249 0.0601 0.0302 0.0164 0.0099 0.0066 0.0047 3 0.4442 0.4730 0.5115 0.5513 0.5945 0.6441 0.6851 0.7309 0.7954 0.8696 0.9423 1.0021 1.0460 1.0598 1.0162 0.9186 0.8141 0.7097 0.5781 0.4091 0.2398 0.1222 0.0600 0.0310 0.0174 0.0107 0.0073 0.0054 4 0.4562 0.4817 0.5186 0.5601 0.6080 0.6627 0.7086 0.7576 0.8207 0.8891 0.9545 1.0050 1.0383 1.0415 0.9893 0.8873 0.7795 0.6732 0.5446 0.3842 0.2257 0.1161 0.0581 0.0305 0.0170 0.0101 0.0064 0.0043 5 0.4722 0.4945 0.5297 0.5728 0.6250 0.6846 0.7352 0.7868 0.8482 0.9103 0.9679 1.0089 1.0316 1.0238 0.9633 0.8571 0.7458 0.6383 0.5127 0.3611 0.2136 0.1122 0.0582 0.0320 0.0186 0.0114 0.0074 0.0052 6 0.4877 0.5063 0.5400 0.5847 0.6413 0.7056 0.7607 0.8144 0.8732 0.9299 0.9788 1.0102 1.0221 1.0032 0.9349 0.8252 0.7105 0.6017 0.4796 0.3370 0.2006 0.1072 0.0574 0.0325 0.0192 0.0116 0.0073 0.0048 7 0.5013 0.5169 0.5490 0.5955 0.6559 0.7248 0.7840 0.8394 0.8956 0.9474 0.9876 1.0099 1.0113 0.9825 0.9065 0.7933 0.6759 0.5664 0.4475 0.3140 0.1882 0.1025 0.0565 0.0328 0.0196 0.0117 0.0072 0.0045 8 0.5142 0.5267 0.5577 0.6059 0.6702 0.7433 0.8060 0.8631 0.9173 0.9636 0.9956 1.0093 1.0007 0.9624 0.8793 0.7623 0.6427 0.5327 0.4176 0.2925 0.1769 0.0983 0.0560 0.0336 0.0204 0.0123 0.0074 0.0045 9 0.5325 0.5415 0.5706 0.6211 0.6896 0.7676 0.8344 0.8924 0.9451 0.9840 1.0064 1.0096 0.9897 0.9396 0.8488 0.7270 0.6050 0.4945 0.3839 0.2689 0.1652 0.0950 0.0568 0.0357 0.0226 0.0141 0.0089 0.0058 10 0.5462 0.5520 0.5800 0.6324 0.7052 0.7876 0.8579 0.9170 0.9680 0.9997 1.0134 1.0072 0.9769 0.9158 0.8184 0.6920 0.5681 0.4579 0.3522 0.2465 0.1535 0.0909 0.0564 0.0365 0.0234 0.0147 0.0092 0.0059 11 0.5594 0.5626 0.5896 0.6438 0.7206 0.8067 0.8797 0.9407 0.9890 1.0142 1.0198 1.0045 0.9646 0.8941 0.7896 0.6595 0.5342 0.4243 0.3230 0.2259 0.1426 0.0869 0.0557 0.0371 0.0242 0.0152 0.0095 0.0061 12 0.5731 0.5745 0.6002 0.6564 0.7366 0.8261 0.9014 0.9642 1.0093 1.0286 1.0268 1.0034 0.9547 0.8758 0.7647 0.6315 0.5050 0.3959 0.2985 0.2092 0.1346 0.0848 0.0567 0.0392 0.0268 0.0166 0.0105 0.0070 13 0.5860 0.5834 0.6096 0.6685 0.7536 0.8477 0.9264 0.9907 1.0319 1.0431 1.0311 0.9968 0.9358 0.8460 0.7256 0.5882 0.4601 0.3520 0.2603 0.1813 0.1177 0.0759 0.0517 0.0359 0.0240 0.0153 0.0096 0.0062 14 0.5986 0.5936 0.6200 0.6814 0.7708 0.8681 0.9499 1.0145 1.0526 1.0571 1.0367 0.9936 0.9229 0.8244 0.6964 0.5558 0.4264 0.3196 0.2322 0.1611 0.1059 0.0702 0.0490 0.0348 0.0237 0.0154 0.0101 0.0069 15 0.6095 0.6020 0.6288 0.6937 0.7880 0.8891 0.9745 1.0390 1.0734 1.0703 1.0412 0.9886 0.9076 0.7990 0.6630 0.5184 0.3880 0.2822 0.1998 0.1365 0.0899 0.0603 0.0424 0.0301 0.0204 0.0130 0.0083 0.0055 16 0.6202 0.6107 0.6385 0.7075 0.8073 0.9126 1.0014 1.0662 1.0960 1.0856 1.0480 0.9860 0.8946 0.7756 0.6314 0.4825 0.3507 0.2460 0.1680 0.1118 0.0730 0.0490 0.0344 0.0245 0.0168 0.0110 0.0073 0.0052 17 0.6265 0.6153 0.6445 0.7175 0.8220 0.9311 1.0223 1.0871 1.1134 1.0979 1.0542 0.9849 0.8858 0.7589 0.6084 0.4558 0.3228 0.2186 0.1434 0.0921 0.0588 0.0385 0.0264 0.0185 0.0126 0.0086 0.0060 0.0043 18 0.6291 0.6171 0.6473 0.7223 0.8289 0.9396 1.0320 1.0968 1.1214 1.1036 1.0576 0.9852 0.8828 0.7523 0.5989 0.4446 0.3108 0.2067 0.1328 0.0834 0.0522 0.0335 0.0225 0.0156 0.0108 0.0077 0.0057 0.0044 19 0.6271 0.6150 0.6456 0.7218 0.8295 0.9412 1.0341 1.0990 1.1227 1.1038 1.0562 0.9822 0.8780 0.7456 0.5909 0.4357 0.3018 0.1982 0.1251 0.0771 0.0473 0.0297 0.0195 0.0132 0.0093 0.0068 0.0053 0.0043 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 19 SOLUTIONS AND 28 WAVELENGTHES SOLN. R E S I D U A L S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1 0.0013 0.0016 0.0018 0.0016 0.0016 0.0012 0.0011 0.0014 0.0016 0.0008 0.0012 0.0010 0.0010 0.0015 0.0009 0.0006 0.0013 0.0010 0.0007 0.0001 -0.0005 -0.0005 -0.0006 -0.0005 -0.0004 -0.0002 0.0000 0.0001 2 -0.0015 -0.0013 -0.0012 -0.0012 -0.0012 -0.0013 -0.0013 -0.0010 -0.0009 -0.0010 -0.0004 -0.0001 0.0004 0.0007 0.0005 0.0006 0.0007 0.0009 0.0009 0.0006 0.0002 -0.0001 -0.0002 -0.0002 -0.0002 -0.0001 -0.0001 0.0000 3 -0.0017 -0.0019 -0.0018 -0.0016 -0.0015 -0.0013 -0.0011 -0.0010 -0.0011 -0.0008 -0.0008 -0.0007 -0.0008 -0.0009 -0.0009 -0.0006 -0.0012 -0.0010 -0.0009 -0.0007 -0.0005 -0.0006 -0.0006 -0.0006 -0.0006 -0.0006 -0.0006 -0.0007 4 0.0016 0.0013 0.0012 0.0012 0.0011 0.0014 0.0016 0.0011 0.0007 0.0011 0.0003 0.0001 -0.0003 -0.0010 -0.0008 -0.0004 -0.0012 -0.0010 -0.0009 -0.0003 0.0003 0.0007 0.0008 0.0008 0.0007 0.0006 0.0005 0.0004 5 0.0006 0.0002 0.0000 0.0001 0.0000 0.0003 0.0004 -0.0002 -0.0007 0.0002 -0.0009 -0.0011 -0.0016 -0.0021 -0.0017 -0.0014 -0.0017 -0.0019 -0.0017 -0.0011 -0.0003 -0.0001 0.0002 0.0001 0.0000 -0.0001 -0.0002 -0.0004 6 -0.0002 -0.0002 -0.0005 -0.0003 -0.0006 -0.0003 -0.0005 -0.0010 -0.0007 -0.0002 -0.0007 -0.0007 -0.0008 -0.0007 -0.0002 -0.0005 -0.0003 -0.0003 -0.0003 0.0000 0.0004 0.0005 0.0006 0.0005 0.0004 0.0003 0.0002 0.0001 7 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 -0.0002 -0.0004 0.0005 0.0001 0.0003 0.0005 0.0008 0.0007 0.0014 0.0007 0.0011 0.0009 0.0012 0.0010 0.0012 0.0011 0.0011 0.0010 0.0009 0.0008 0.0006 0.0006 8 0.0010 0.0012 0.0008 0.0008 0.0007 0.0006 0.0004 0.0002 0.0012 0.0005 0.0011 0.0011 0.0017 0.0014 0.0021 0.0016 0.0018 0.0017 0.0017 0.0015 0.0014 0.0013 0.0012 0.0010 0.0010 0.0008 0.0008 0.0008 9 -0.0012 -0.0010 -0.0008 -0.0011 -0.0009 -0.0011 -0.0013 -0.0006 -0.0006 -0.0010 -0.0003 -0.0002 0.0002 0.0003 0.0004 0.0002 0.0005 0.0006 0.0007 0.0004 0.0000 -0.0001 -0.0002 -0.0002 -0.0002 -0.0003 -0.0003 -0.0003 10 -0.0001 0.0002 0.0004 0.0002 0.0003 0.0001 -0.0002 0.0011 0.0001 0.0001 0.0005 0.0003 0.0003 0.0010 -0.0002 0.0003 0.0005 0.0005 0.0002 0.0000 -0.0004 -0.0004 -0.0005 -0.0004 -0.0002 -0.0003 -0.0002 -0.0002 11 0.0002 0.0003 0.0005 0.0006 0.0006 0.0005 0.0007 0.0012 0.0004 0.0004 0.0005 0.0005 0.0001 0.0006 -0.0004 0.0001 0.0000 0.0001 -0.0002 -0.0003 -0.0006 -0.0007 -0.0007 -0.0006 -0.0004 -0.0003 -0.0002 -0.0001 12 -0.0015 -0.0021 -0.0012 -0.0012 -0.0010 -0.0011 -0.0005 -0.0008 -0.0009 -0.0010 -0.0012 -0.0013 -0.0019 -0.0016 -0.0025 -0.0022 -0.0024 -0.0024 -0.0025 -0.0026 -0.0029 -0.0028 -0.0028 -0.0027 -0.0026 -0.0014 -0.0010 -0.0008 13 0.0008 0.0010 0.0009 0.0010 0.0011 0.0008 0.0014 0.0006 0.0009 0.0008 0.0007 0.0008 0.0008 0.0008 0.0007 0.0009 0.0008 0.0008 0.0006 0.0003 0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0001 14 0.0001 0.0002 -0.0002 0.0000 0.0000 0.0002 0.0004 0.0000 0.0001 0.0000 -0.0001 -0.0001 -0.0001 -0.0006 -0.0002 -0.0005 -0.0004 -0.0006 -0.0004 -0.0005 -0.0003 -0.0004 -0.0003 -0.0003 -0.0003 -0.0004 -0.0005 -0.0006 15 0.0007 0.0008 0.0004 0.0004 0.0002 0.0004 0.0000 0.0001 0.0002 0.0006 0.0005 0.0006 0.0008 0.0006 0.0014 0.0011 0.0010 0.0011 0.0011 0.0013 0.0016 0.0015 0.0016 0.0015 0.0013 0.0010 0.0008 0.0007 16 0.0001 -0.0002 -0.0004 -0.0005 -0.0008 -0.0005 -0.0012 -0.0011 -0.0007 -0.0004 -0.0005 -0.0004 -0.0002 -0.0002 0.0006 0.0004 0.0004 0.0005 0.0007 0.0012 0.0017 0.0018 0.0018 0.0016 0.0013 0.0009 0.0007 0.0004 17 -0.0003 -0.0004 -0.0004 -0.0003 -0.0003 -0.0002 -0.0003 -0.0002 -0.0003 -0.0005 -0.0007 -0.0009 -0.0012 -0.0014 -0.0015 -0.0016 -0.0016 -0.0015 -0.0011 -0.0006 -0.0002 0.0001 0.0003 0.0003 0.0004 0.0003 0.0003 0.0004 18 -0.0014 -0.0012 -0.0012 -0.0011 -0.0011 -0.0011 -0.0010 -0.0009 -0.0010 -0.0011 -0.0012 -0.0013 -0.0013 -0.0013 -0.0015 -0.0014 -0.0012 -0.0010 -0.0010 -0.0010 -0.0010 -0.0009 -0.0008 -0.0007 -0.0006 -0.0004 -0.0003 -0.0002 19 0.0012 0.0012 0.0014 0.0013 0.0015 0.0012 0.0015 0.0015 0.0014 0.0014 0.0018 0.0019 0.0020 0.0023 0.0019 0.0021 0.0020 0.0017 0.0013 0.0006 -0.0001 -0.0005 -0.0007 -0.0006 -0.0007 -0.0005 -0.0004 -0.0004 ***************************************************************************************************************************** STATISTICAL ANALYSIS OF RESIDUALS - - - EACH SPECTRUM HAS 25 DEGREES OF FREEDOM SOLN. ARITH. MEAN MEAN DEVIAT. STAND. DEV. VARIANCE SKEWNESS CURTOSIS ERROR SQ.SUM RFACTOR 1 7.40642D-04 9.30180D-04 1.12766D-03 1.27162D-06 1.16180D+00 1.52537D+00 3.17904D-05 1.63554D-03 2 -2.79481D-04 6.64284D-04 8.54008D-04 7.29330D-07 -9.63985D-01 1.79310D+00 1.82332D-05 1.23850D-03 3 -9.62347D-04 9.62347D-04 1.10283D-03 1.21624D-06 -1.18046D+00 1.55211D+00 3.04059D-05 1.59990D-03 4 4.14047D-04 8.34944D-04 9.81055D-04 9.62468D-07 7.78895D-01 1.50651D+00 2.40617D-05 1.42823D-03 5 -5.34150D-04 6.97716D-04 1.02391D-03 1.04839D-06 -1.54926D+00 2.66616D+00 2.62097D-05 1.49081D-03 6 -2.20527D-04 4.38044D-04 5.19569D-04 2.69952D-07 -8.96390D-01 1.70728D+00 6.74880D-06 7.57623D-04 7 6.11053D-04 6.54754D-04 8.02455D-04 6.43935D-07 1.22512D+00 1.63762D+00 1.60984D-05 1.17247D-03 8 1.12355D-03 1.12355D-03 1.28488D-03 1.65091D-06 1.13414D+00 1.38784D+00 4.12728D-05 1.87975D-03 9 -2.99076D-04 5.39618D-04 6.92982D-04 4.80223D-07 -1.16329D+00 2.09785D+00 1.20056D-05 1.01201D-03 10 1.07502D-04 3.14170D-04 4.13938D-04 1.71345D-07 1.24879D+00 3.26914D+00 4.28362D-06 6.04877D-04 11 9.14683D-05 4.22125D-04 5.18777D-04 2.69130D-07 5.59943D-01 2.05446D+00 6.72825D-06 7.57733D-04 12 -1.75387D-03 1.75387D-03 2.01188D-03 4.04765D-06 -1.13759D+00 1.37728D+00 1.01191D-04 2.92933D-03 13 5.95626D-04 6.05797D-04 7.58369D-04 5.75123D-07 1.20954D+00 1.54990D+00 1.43781D-05 1.10559D-03 14 -2.10830D-04 2.85198D-04 3.64694D-04 1.33002D-07 -1.18522D+00 1.84845D+00 3.32505D-06 5.30029D-04 15 8.22409D-04 8.24203D-04 9.94012D-04 9.88059D-07 1.21657D+00 1.58977D+00 2.47015D-05 1.44168D-03 16 2.56420D-04 7.52691D-04 9.61349D-04 9.24192D-07 1.03848D+00 2.26236D+00 2.31048D-05 1.38714D-03 17 -4.73806D-04 6.28514D-04 8.43629D-04 7.11710D-07 -1.49409D+00 2.56902D+00 1.77927D-05 1.21148D-03 18 -1.00835D-03 1.00835D-03 1.11714D-03 1.24800D-06 -1.03482D+00 1.10217D+00 3.12001D-05 1.59982D-03 19 9.79721D-04 1.25059D-03 1.46835D-03 2.15606D-06 1.12710D+00 1.41756D+00 5.39016D-05 2.10704D-03 ***************************************************************************************************************************** 532 -6.19176D-12 7.73208D-04 1.08116D-03 1.16891D-06 -1.99270D-01 2.26229D+00 4.87433D-04 1.43286D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 1.1245E-08 0.0000E-01 3.8451E-04 0.0000E-01 SOLN. 2 1.9175E-08 0.0000E-01 3.6300E-04 0.0000E-01 SOLN. 3 2.9135E-08 0.0000E-01 3.4204E-04 0.0000E-01 SOLN. 4 5.0590E-08 0.0000E-01 3.0966E-04 0.0000E-01 SOLN. 5 8.1183E-08 0.0000E-01 2.7891E-04 0.0000E-01 SOLN. 6 1.2459E-07 0.0000E-01 2.4987E-04 0.0000E-01 SOLN. 7 1.8569E-07 0.0000E-01 2.2274E-04 0.0000E-01 SOLN. 8 2.7141E-07 0.0000E-01 1.9751E-04 0.0000E-01 SOLN. 9 4.2728E-07 0.0000E-01 1.6877E-04 0.0000E-01 SOLN. 10 6.5976E-07 0.0000E-01 1.4322E-04 0.0000E-01 SOLN. 11 1.0012E-06 0.0000E-01 1.2082E-04 0.0000E-01 SOLN. 12 1.4945E-06 0.0000E-01 1.0139E-04 0.0000E-01 SOLN. 13 2.6475E-06 0.0000E-01 7.7301E-05 0.0000E-01 SOLN. 14 4.5236E-06 0.0000E-01 5.8514E-05 0.0000E-01 SOLN. 15 8.8156E-06 0.0000E-01 3.9879E-05 0.0000E-01 SOLN. 16 2.1805E-05 0.0000E-01 2.2012E-05 0.0000E-01 SOLN. 17 7.2207E-05 0.0000E-01 8.7014E-06 0.0000E-01 SOLN. 18 1.8796E-04 0.0000E-01 3.7381E-06 0.0000E-01 SOLN. 19 5.7293E-04 0.0000E-01 1.2993E-06 0.0000E-01 NSPECIES 1 2 3 SOLN. 1 2.4142E-06 1.0322E-05 7.1427E-06 SOLN. 2 3.8865E-06 1.5687E-05 1.0248E-05 SOLN. 3 5.5641E-06 2.1161E-05 1.3026E-05 SOLN. 4 8.7470E-06 3.0118E-05 1.6784E-05 SOLN. 5 1.2642E-05 3.9207E-05 1.9679E-05 SOLN. 6 1.7382E-05 4.8295E-05 2.1718E-05 SOLN. 7 2.3093E-05 5.7195E-05 2.2926E-05 SOLN. 8 2.9931E-05 6.5733E-05 2.3365E-05 SOLN. 9 4.0264E-05 7.5559E-05 2.2949E-05 SOLN. 10 5.2760E-05 8.4023E-05 2.1657E-05 SOLN. 11 6.7540E-05 9.0731E-05 1.9727E-05 SOLN. 12 8.4610E-05 9.5390E-05 1.7406E-05 SOLN. 13 1.1427E-04 9.8219E-05 1.3664E-05 SOLN. 14 1.4779E-04 9.6158E-05 1.0126E-05 SOLN. 15 1.9629E-04 8.7043E-05 6.2469E-06 SOLN. 16 2.6800E-04 6.5596E-05 2.5985E-06 SOLN. 17 3.5082E-04 3.3943E-05 5.3153E-07 SOLN. 18 3.9232E-04 1.6307E-05 1.0970E-07 SOLN. 19 4.1565E-04 6.0050E-06 1.4042E-08 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES CO(1)SNZX(1) HEADING 2#REFERS TO THE SPECIES CO(1)SNZX(2) HEADING 3#REFERS TO THE SPECIES CO(1)SNZX(3) HEADING 4#REFERS TO THE SPECIES SNZX WAVELENGTH 1 2 3 4 380.00 7.3998D+03 1.5177D+04 1.9040D+04 4.7496D+03 390.00 7.2564D+03 1.4861D+04 1.9121D+04 5.1908D+03 400.00 7.6224D+03 1.5291D+04 1.9712D+04 5.7061D+03 410.00 8.5254D+03 1.6701D+04 2.1438D+04 6.1280D+03 420.00 9.8027D+03 1.8903D+04 2.4323D+04 6.5008D+03 430.00 1.1120D+04 2.1359D+04 2.7929D+04 6.9255D+03 440.00 1.2222D+04 2.3393D+04 3.1524D+04 7.2540D+03 450.00 1.2985D+04 2.5003D+04 3.4489D+04 7.7069D+03 460.00 1.3257D+04 2.5851D+04 3.6911D+04 8.5076D+03 470.00 1.3028D+04 2.5579D+04 3.9038D+04 9.5474D+03 480.00 1.2466D+04 2.4550D+04 4.0464D+04 1.0640D+04 490.00 1.1587D+04 2.3037D+04 4.0414D+04 1.1634D+04 500.00 1.0352D+04 2.0822D+04 3.9356D+04 1.2478D+04 510.00 8.7861D+03 1.7996D+04 3.6715D+04 1.2982D+04 520.00 6.9500D+03 1.4697D+04 3.2732D+04 1.2723D+04 530.00 5.1197D+03 1.1226D+04 2.7977D+04 1.1711D+04 540.00 3.5402D+03 8.1299D+03 2.2393D+04 1.0590D+04 550.00 2.3167D+03 5.6818D+03 1.6808D+04 9.4350D+03 560.00 1.4537D+03 3.9656D+03 1.1580D+04 7.8130D+03 570.00 8.8370D+02 2.9412D+03 7.1249D+03 5.5633D+03 580.00 5.2982D+02 2.3488D+03 3.9606D+03 3.2282D+03 590.00 3.2157D+02 1.9836D+03 2.1199D+03 1.5874D+03 600.00 2.0252D+02 1.6696D+03 1.2987D+03 7.2178D+02 610.00 1.3288D+02 1.3235D+03 7.4023D+02 3.3731D+02 620.00 9.0813D+01 9.4554D+02 3.7860D+02 1.7354D+02 630.00 6.7740D+01 5.9907D+02 1.7973D+02 1.0421D+02 640.00 5.3418D+01 3.7159D+02 3.5293D+01 7.3099D+01 650.00 4.3488D+01 2.3917D+02 -7.0581D+01 5.6680D+01 1Titrace SNAZOXU Co-solí Jindøich Èapek STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 3 4 380.00 1.8856D+00 1.0952D+01 5.6539D+01 2.5266D+00 390.00 1.9861D+00 1.1535D+01 5.9552D+01 2.6612D+00 400.00 1.7932D+00 1.0415D+01 5.3768D+01 2.4027D+00 410.00 1.7446D+00 1.0133D+01 5.2311D+01 2.3376D+00 420.00 1.7164D+00 9.9686D+00 5.1464D+01 2.2998D+00 430.00 1.6098D+00 9.3499D+00 4.8269D+01 2.1570D+00 440.00 1.7563D+00 1.0201D+01 5.2661D+01 2.3533D+00 450.00 1.6487D+00 9.5760D+00 4.9437D+01 2.2092D+00 460.00 1.5893D+00 9.2309D+00 4.7655D+01 2.1296D+00 470.00 1.4056D+00 8.1640D+00 4.2147D+01 1.8834D+00 480.00 1.5568D+00 9.0420D+00 4.6680D+01 2.0860D+00 490.00 1.6143D+00 9.3760D+00 4.8404D+01 2.1631D+00 500.00 1.9585D+00 1.1375D+01 5.8725D+01 2.6243D+00 510.00 2.2043D+00 1.2803D+01 6.6095D+01 2.9536D+00 520.00 2.3213D+00 1.3482D+01 6.9602D+01 3.1103D+00 530.00 2.0504D+00 1.1909D+01 6.1481D+01 2.7474D+00 540.00 2.3151D+00 1.3446D+01 6.9415D+01 3.1020D+00 550.00 2.2012D+00 1.2785D+01 6.6002D+01 2.9495D+00 560.00 2.0722D+00 1.2036D+01 6.2135D+01 2.7767D+00 570.00 1.8138D+00 1.0535D+01 5.4386D+01 2.4304D+00 580.00 1.9120D+00 1.1105D+01 5.7330D+01 2.5619D+00 590.00 1.9009D+00 1.1041D+01 5.6999D+01 2.5471D+00 600.00 1.9166D+00 1.1132D+01 5.7468D+01 2.5681D+00 610.00 1.7680D+00 1.0269D+01 5.3013D+01 2.3690D+00 620.00 1.6226D+00 9.4242D+00 4.8653D+01 2.1742D+00 630.00 1.1361D+00 6.5984D+00 3.4065D+01 1.5223D+00 640.00 9.4771D-01 5.5043D+00 2.8416D+01 1.2699D+00 650.00 8.5422D-01 4.9613D+00 2.5613D+01 1.1446D+00 1Titrace SNAZOXU Co-solí Jindøich Èapek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