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 PARA - CAPAZOXU Zn-solí Jindøich Èapek METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* ZN ABSENT PARA ABSENT ABSENT ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 ZN(1)PARA(1).................. 7.4970 VARY VARY 2 ZN(1)PARA(2).................. 10.1250 VARY VARY 3 ZN(1)PARA(3).................. 17.1250 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... PARA THE MOL. ABS. OF ALL OTHER COMPONENTS WILL BE FIXED THE FOLLOWING SPECIES AND/OR COMPLEXES HAVE FIXED (ZERO OR READ IN) MOL.ABS. ZN 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 18 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 0.4259 0.4448 0.4959 0.5745 0.6688 0.7657 0.8544 0.9372 1.0281 1.1139 1.1763 1.1895 1.1222 0.9904 0.8208 0.6159 0.3944 0.2148 0.1040 0.0464 0.0190 0.0072 0.0023 0.0002 0.0000 0.0000 0.0000 0.0000 2 0.4406 0.4653 0.5196 0.5986 0.6909 0.7836 0.8651 0.9406 1.0237 1.0999 1.1504 1.1525 1.0772 0.9403 0.7762 0.5803 0.3683 0.1975 0.0941 0.0412 0.0165 0.0057 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.4551 0.4832 0.5390 0.6173 0.7069 0.7955 0.8711 0.9413 1.0189 1.0884 1.1307 1.1254 1.0441 0.9046 0.7456 0.5575 0.3508 0.1851 0.0867 0.0376 0.0150 0.0052 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.4716 0.5049 0.5635 0.6417 0.7288 0.8125 0.8805 0.9431 1.0130 1.0726 1.1047 1.0893 0.9966 0.8548 0.7007 0.5223 0.3249 0.1675 0.0765 0.0323 0.0123 0.0038 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.4848 0.5227 0.5841 0.6628 0.7480 0.8277 0.8891 0.9456 1.0083 1.0590 1.0825 1.0574 0.9563 0.8129 0.6624 0.4919 0.3030 0.1533 0.0686 0.0284 0.0106 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.4994 0.5408 0.6043 0.6820 0.7645 0.8398 0.8947 0.9454 1.0019 1.0445 1.0596 1.0263 0.9192 0.7746 0.6290 0.4666 0.2846 0.1405 0.0612 0.0248 0.0090 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.5122 0.5580 0.6240 0.7021 0.7827 0.8535 0.9019 0.9461 0.9956 1.0292 1.0345 0.9925 0.8796 0.7328 0.5912 0.4372 0.2636 0.1271 0.0538 0.0210 0.0072 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.5245 0.5763 0.6468 0.7260 0.8052 0.8713 0.9125 0.9491 0.9897 1.0123 1.0055 0.9523 0.8325 0.6826 0.5443 0.3991 0.2374 0.1115 0.0455 0.0170 0.0054 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.5382 0.6005 0.6795 0.7628 0.8415 0.9019 0.9342 0.9587 0.9850 0.9913 0.9649 0.8924 0.7616 0.6067 0.4695 0.3363 0.1959 0.0893 0.0351 0.0125 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.5468 0.6208 0.7091 0.7983 0.8775 0.9339 0.9582 0.9697 0.9813 0.9710 0.9241 0.8333 0.6904 0.5311 0.3930 0.2705 0.1538 0.0688 0.0263 0.0089 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.5505 0.6353 0.7334 0.8287 0.9093 0.9646 0.9812 0.9819 0.9801 0.9551 0.8907 0.7818 0.6286 0.4653 0.3251 0.2109 0.1163 0.0518 0.0197 0.0064 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.5523 0.6437 0.7475 0.8463 0.9278 0.9817 0.9936 0.9877 0.9781 0.9446 0.8702 0.7504 0.5923 0.4278 0.2867 0.1778 0.0958 0.0432 0.0169 0.0058 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 0.5540 0.6509 0.7599 0.8614 0.9430 0.9944 1.0010 0.9890 0.9725 0.9308 0.8483 0.7197 0.5585 0.3944 0.2545 0.1508 0.0793 0.0360 0.0143 0.0049 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14 0.5558 0.6568 0.7696 0.8727 0.9536 1.0015 1.0028 0.9860 0.9638 0.9159 0.8274 0.6931 0.5311 0.3693 0.2324 0.1334 0.0688 0.0315 0.0127 0.0044 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15 0.5574 0.6615 0.7772 0.8813 0.9610 1.0048 1.0011 0.9797 0.9528 0.8999 0.8064 0.6688 0.5073 0.3490 0.2160 0.1213 0.0619 0.0283 0.0113 0.0037 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 0.5576 0.6631 0.7799 0.8842 0.9636 1.0061 1.0005 0.9773 0.9488 0.8942 0.7987 0.6599 0.4986 0.3417 0.2102 0.1172 0.0595 0.0275 0.0113 0.0039 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17 0.5578 0.6633 0.7804 0.8848 0.9640 1.0060 0.9999 0.9763 0.9473 0.8923 0.7964 0.6573 0.4962 0.3396 0.2088 0.1163 0.0592 0.0276 0.0117 0.0046 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18 0.5576 0.6632 0.7801 0.8844 0.9634 1.0053 0.9990 0.9751 0.9461 0.8910 0.7950 0.6559 0.4951 0.3390 0.2086 0.1164 0.0596 0.0280 0.0117 0.0043 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 TRACE= 10.253145 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 28 COLUMNS AND 18 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 9.963103 9.963103 0.290042 27 0.103645 2 0.289531 10.252635 0.000511 26 0.004432 3 0.000410 10.253045 0.000101 25 0.002009 4 0.000100 10.253144 0.000001 24 0.000232 5 0.000001 10.253145 0.000001 23 0.000155 6 0.000000 10.253145 0.000000 22 0.000121 7 0.000000 10.253145 0.000000 21 0.000095 8 0.000000 10.253145 0.000000 20 0.000076 9 0.000000 10.253145 0.000000 19 0.000069 10 0.000000 10.253145 0.000000 18 0.000067 11 0.000000 10.253145 0.000000 17 0.000064 12 0.000000 10.253145 0.000000 16 0.000062 13 0.000000 10.253145 0.000000 15 0.000059 14 0.000000 10.253145 0.000000 14 0.000056 15 0.000000 10.253145 0.000000 13 0.000053 16 0.000000 10.253145 0.000000 12 0.000051 17 0.000000 10.253145 0.000000 11 0.000048 18 0.000000 10.253145 0.000000 10 0.000044 19 0.000000 10.253145 0.000000 9 0.000040 20 0.000000 10.253145 0.000000 8 0.000036 21 0.000000 10.253145 0.000000 7 0.000029 22 0.000000 10.253145 0.000000 6 0.000017 23 0.000000 10.253145 0.000000 5 0.000010 24 0.000000 10.253145 0.000000 4 0.000000 25 0.000000 10.253145 0.000000 3 0.000000 26 0.000000 10.253145 0.000000 2 0.000000 27 0.000000 10.253145 0.000000 1 0.000000 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 1 14 -0.001 3 13 -0.001 5 11 -0.001 13 0.001 6 11 -0.001 13 0.001 9 13 -0.001 10 6 0.001 11 0.001 13 -0.001 TRACE= 10.253025 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 28 COLUMNS AND 18 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 9.963009 9.963009 0.290017 27 0.103641 2 0.289507 10.252516 0.000510 26 0.004427 3 0.000409 10.252925 0.000101 25 0.002005 4 0.000100 10.253025 0.000001 24 0.000182 5 0.000000 10.253025 0.000000 23 0.000138 6 0.000000 10.253025 0.000000 22 0.000114 7 0.000000 10.253025 0.000000 21 0.000098 8 0.000000 10.253025 0.000000 20 0.000095 9 0.000000 10.253025 0.000000 19 0.000091 10 0.000000 10.253025 0.000000 18 0.000088 11 0.000000 10.253025 0.000000 17 0.000084 12 0.000000 10.253025 0.000000 16 0.000080 13 0.000000 10.253025 0.000000 15 0.000076 14 0.000000 10.253025 0.000000 14 0.000071 15 0.000000 10.253025 0.000000 13 0.000065 16 0.000000 10.253025 0.000000 12 0.000058 17 0.000000 10.253025 0.000000 11 0.000052 18 0.000000 10.253025 0.000000 10 0.000048 19 0.000000 10.253025 0.000000 9 0.000042 20 0.000000 10.253025 0.000000 8 0.000038 21 0.000000 10.253025 0.000000 7 0.000033 22 0.000000 10.253025 0.000000 6 0.000027 23 0.000000 10.253025 0.000000 5 0.000016 24 0.000000 10.253025 0.000000 4 0.000000 25 0.000000 10.253025 0.000000 3 0.000000 26 0.000000 10.253025 0.000000 2 0.000000 27 0.000000 10.253025 0.000000 1 0.000000 KNOWN AND FIXED MOLAR ABSORPTIVITIES HEADING 1#REFERS TO THE SPECIES ZN 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 PARA - CAPAZOXU Zn-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 1.6170D-05 0.0000D-01 2.9700D-04 0.0000D-01 4.777 0.198 18.37 0.00 0.00 0.00 0.06********** 2 2.6280D-05 0.0000D-01 2.9700D-04 0.0000D-01 4.776 0.198 11.30 0.00 0.00 0.00 0.06********** 3 3.6380D-05 0.0000D-01 2.9700D-04 0.0000D-01 4.775 0.198 8.16 0.00 0.00 0.00 0.06********** 4 4.6490D-05 0.0000D-01 2.9700D-04 0.0000D-01 4.774 0.198 6.39 0.00 0.00 0.00 0.06********** 5 5.6590D-05 0.0000D-01 2.9700D-04 0.0000D-01 4.773 0.198 5.25 0.00 0.00 0.00 0.06********** 6 6.6700D-05 0.0000D-01 2.9700D-04 0.0000D-01 4.772 0.198 4.45 0.00 0.00 0.00 0.06********** 7 7.6810D-05 0.0000D-01 2.9700D-04 0.0000D-01 4.771 0.198 3.87 0.00 0.00 0.00 0.06********** 8 8.6910D-05 0.0000D-01 2.9700D-04 0.0000D-01 4.770 0.198 3.42 0.00 0.00 0.00 0.06********** 9 1.0310D-04 0.0000D-01 2.9700D-04 0.0000D-01 4.768 0.198 2.88 0.00 0.00 0.00 0.06********** 10 1.1930D-04 0.0000D-01 2.9700D-04 0.0000D-01 4.766 0.198 2.49 0.00 0.00 0.00 0.06********** 11 1.3950D-04 0.0000D-01 2.9700D-04 0.0000D-01 4.764 0.198 2.13 0.00 0.00 0.00 0.06********** 12 1.5970D-04 0.0000D-01 2.9700D-04 0.0000D-01 4.762 0.198 1.86 0.00 0.00 0.00 0.06********** 13 1.9000D-04 0.0000D-01 2.9700D-04 0.0000D-01 4.759 0.198 1.56 0.00 0.00 0.00 0.06********** 14 2.3040D-04 0.0000D-01 2.9700D-04 0.0000D-01 4.755 0.198 1.29 0.00 0.00 0.00 0.06********** 15 2.9110D-04 0.0000D-01 2.9700D-04 0.0000D-01 4.750 0.198 1.02 0.00 0.00 0.00 0.06********** 16 3.7190D-04 0.0000D-01 2.9700D-04 0.0000D-01 4.742 0.198 0.80 0.00 0.00 0.00 0.06********** 17 4.9320D-04 0.0000D-01 2.9700D-04 0.0000D-01 4.731 0.198 0.60 0.00 0.00 0.00 0.06********** 18 7.3570D-04 0.0000D-01 2.9700D-04 0.0000D-01 4.709 0.198 0.40 0.00 0.00 0.00 0.07********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.269215D-02 0.240251D-04 -0.193625D-02 CC = 0.240251D-04 0.437445D-05 0.246229D-05 CC = -0.193625D-02 0.246229D-05 0.162285D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.242980D-02 DE = 0.000000D+00 CK= 0.253804D-03 DE = 0.000000D+00 CK= 0.291297D-02 DE = 0.000000D+00 BC(INVERT) = 0.463711D+04 -0.286063D+05 0.557602D+04 BC(INVERT) = -0.286063D+05 0.405268D+06 -0.347456D+05 BC(INVERT) = 0.557602D+04 -0.347456D+05 0.732177D+04 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 1 X(I)=-2.285E+00 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 7.115E+01 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)=-1.039E+00 CORRELATION MATRIX 0.100000D+01 -0.659883D+00 0.100000D+01 0.956958D+00 -0.637853D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 8.1007D-03 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 7.8600D-03 1 6.9970 0.5352 SHIFT= -0.5000 2 10.6250 5.0037 SHIFT= 0.5000 3 16.6250 0.6726 SHIFT= -0.5000 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.565254D-02 -0.134490D-03 -0.303732D-02 CC = -0.134490D-03 0.313044D-03 -0.107798D-04 CC = -0.303732D-02 -0.107798D-04 0.196859D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.503224D-02 DE = 0.000000D+00 CK= 0.221340D-02 DE = 0.000000D+00 CK= 0.252865D-02 DE = 0.000000D+00 BC(INVERT) = 0.111942D+04 0.540500D+03 0.173010D+04 BC(INVERT) = 0.540500D+03 0.345602D+04 0.852857D+03 BC(INVERT) = 0.173010D+04 0.852857D+03 0.318200D+04 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 7.086E+00 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)= 1.228E+00 CORRELATION MATRIX 0.100000D+01 0.274797D+00 0.100000D+01 0.916695D+00 0.257181D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 6.8992D-03 1 6.9350 0.2308 SHIFT= -0.0620 2 11.1250 0.4056 SHIFT= 0.5000 3 17.1250 0.3892 SHIFT= 0.5000 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.110502D-01 -0.741055D-03 -0.430595D-02 CC = -0.741055D-03 0.880620D-03 -0.128307D-03 CC = -0.430595D-02 -0.128307D-03 0.213173D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.649949D-02 DE = 0.000000D+00 CK= 0.340191D-02 DE = 0.000000D+00 CK= 0.143243D-02 DE = 0.000000D+00 BC(INVERT) = 0.828922D+03 0.949837D+03 0.173153D+04 BC(INVERT) = 0.949837D+03 0.223400D+04 0.205306D+04 BC(INVERT) = 0.173153D+04 0.205306D+04 0.409025D+04 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 4.367E+00 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)= 1.589E+00 CORRELATION MATRIX 0.100000D+01 0.697992D+00 0.100000D+01 0.940371D+00 0.679182D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 6.7467D-03 1 7.2590 0.1942 SHIFT= 0.3240 2 11.6250 0.3189 SHIFT= 0.5000 3 17.6250 0.4315 SHIFT= 0.5000 3 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.567795D-02 -0.701554D-03 -0.218776D-02 CC = -0.701554D-03 0.131167D-02 -0.437420D-03 CC = -0.218776D-02 -0.437420D-03 0.143417D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.504736D-02 DE = 0.000000D+00 CK= 0.398103D-02 DE = 0.000000D+00 CK= 0.292033D-03 DE = 0.000000D+00 BC(INVERT) = 0.133261D+04 0.154814D+04 0.250503D+04 BC(INVERT) = 0.154814D+04 0.264723D+04 0.316902D+04 BC(INVERT) = 0.250503D+04 0.316902D+04 0.548514D+04 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 3.650E+00 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)= 1.574E+00 CORRELATION MATRIX 0.100000D+01 0.824255D+00 0.100000D+01 0.926546D+00 0.831641D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 6.2475D-03 1 7.4275 0.2281 SHIFT= 0.1686 2 12.1250 0.3214 SHIFT= 0.5000 3 18.1250 0.4627 SHIFT= 0.5000 4 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.499936D-02 -0.117821D-02 -0.142373D-02 CC = -0.117821D-02 0.236206D-02 -0.982244D-03 CC = -0.142373D-02 -0.982244D-03 0.135862D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.490566D-02 DE = 0.000000D+00 CK= 0.497251D-02 DE = 0.000000D+00 CK= -0.813822D-03 DE = 0.000000D+00 BC(INVERT) = 0.179411D+04 0.239754D+04 0.361345D+04 BC(INVERT) = 0.239754D+04 0.380929D+04 0.526647D+04 BC(INVERT) = 0.361345D+04 0.526647D+04 0.833019D+04 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 2.894E+00 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)= 1.682E+00 CORRELATION MATRIX 0.100000D+01 0.917106D+00 0.100000D+01 0.934697D+00 0.934910D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 5.7330D-03 1 7.6073 0.2428 SHIFT= 0.1798 2 12.6250 0.3538 SHIFT= 0.5000 3 18.6250 0.5233 SHIFT= 0.5000 5 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.435058D-02 -0.191490D-02 -0.542022D-03 CC = -0.191490D-02 0.393062D-02 -0.179351D-02 CC = -0.542022D-03 -0.179351D-02 0.147617D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.484209D-02 DE = 0.000000D+00 CK= 0.590732D-02 DE = 0.000000D+00 CK= -0.174558D-02 DE = 0.000000D+00 BC(INVERT) = 0.269876D+04 0.396514D+04 0.580848D+04 BC(INVERT) = 0.396514D+04 0.639669D+04 0.922775D+04 BC(INVERT) = 0.580848D+04 0.922775D+04 0.140217D+05 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 2.480E+00 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)= 1.910E+00 CORRELATION MATRIX 0.100000D+01 0.954331D+00 0.100000D+01 0.944236D+00 0.974357D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 5.2444D-03 1 7.8238 0.2724 SHIFT= 0.2165 2 13.1250 0.4194 SHIFT= 0.5000 3 19.1250 0.6210 SHIFT= 0.5000 6 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.361757D-02 -0.275034D-02 0.379651D-03 CC = -0.275034D-02 0.573416D-02 -0.272995D-02 CC = 0.379651D-03 -0.272995D-02 0.171681D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.463883D-02 DE = 0.000000D+00 CK= 0.652384D-02 DE = 0.000000D+00 CK= -0.240672D-02 DE = 0.000000D+00 BC(INVERT) = 0.442469D+04 0.681767D+04 0.986253D+04 BC(INVERT) = 0.681767D+04 0.112226D+05 0.163378D+05 BC(INVERT) = 0.986253D+04 0.163378D+05 0.243808D+05 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 2.268E+00 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)= 2.157E+00 CORRELATION MATRIX 0.100000D+01 0.967492D+00 0.100000D+01 0.949562D+00 0.987695D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 4.7004D-03 1 8.0396 0.3127 SHIFT= 0.2157 2 13.6250 0.4979 SHIFT= 0.5000 3 19.6250 0.7339 SHIFT= 0.5000 7 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.343651D-02 -0.387039D-02 0.125947D-02 CC = -0.387039D-02 0.771487D-02 -0.368804D-02 CC = 0.125947D-02 -0.368804D-02 0.201939D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.445824D-02 DE = 0.000000D+00 CK= 0.676451D-02 DE = 0.000000D+00 CK= -0.275922D-02 DE = 0.000000D+00 BC(INVERT) = 0.749218D+04 0.120123D+05 0.172654D+05 BC(INVERT) = 0.120123D+05 0.202804D+05 0.295465D+05 BC(INVERT) = 0.172654D+05 0.295465D+05 0.436881D+05 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 2.108E+00 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)= 2.349E+00 CORRELATION MATRIX 0.100000D+01 0.974501D+00 0.100000D+01 0.954311D+00 0.992626D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 4.1125D-03 1 8.2557 0.3560 SHIFT= 0.2162 2 14.1250 0.5857 SHIFT= 0.5000 3 20.1250 0.8596 SHIFT= 0.5000 8 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.367170D-02 -0.517229D-02 0.209379D-02 CC = -0.517229D-02 0.965343D-02 -0.456051D-02 CC = 0.209379D-02 -0.456051D-02 0.230348D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.415962D-02 DE = 0.000000D+00 CK= 0.653071D-02 DE = 0.000000D+00 CK= -0.280001D-02 DE = 0.000000D+00 BC(INVERT) = 0.125825D+05 0.206950D+05 0.295356D+05 BC(INVERT) = 0.206950D+05 0.356396D+05 0.517495D+05 BC(INVERT) = 0.295356D+05 0.517495D+05 0.760427D+05 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 1.770E+00 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)= 2.184E+00 CORRELATION MATRIX 0.100000D+01 0.977272D+00 0.100000D+01 0.954847D+00 0.994056D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 3.2197D-03 1 8.3704 0.3612 SHIFT= 0.1147 2 14.6250 0.6078 SHIFT= 0.5000 3 20.6250 0.8879 SHIFT= 0.5000 9 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.511697D-02 -0.756149D-02 0.324091D-02 CC = -0.756149D-02 0.125360D-01 -0.571760D-02 CC = 0.324091D-02 -0.571760D-02 0.269273D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.358712D-02 DE = 0.000000D+00 CK= 0.534887D-02 DE = 0.000000D+00 CK= -0.229692D-02 DE = 0.000000D+00 BC(INVERT) = 0.209360D+05 0.359808D+05 0.512016D+05 BC(INVERT) = 0.359808D+05 0.643648D+05 0.933629D+05 BC(INVERT) = 0.512016D+05 0.933629D+05 0.136988D+06 OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 7.646E-01 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)= 1.070E+00 CORRELATION MATRIX 0.100000D+01 0.980168D+00 0.100000D+01 0.956084D+00 0.994281D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 2.0086D-03 1 8.1215 0.2906 SHIFT= -0.2489 2 15.0073 0.5096 SHIFT= 0.3823 3 21.1250 0.7434 SHIFT= 0.5000 10 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.108068D-01 -0.125681D-01 0.472159D-02 CC = -0.125681D-01 0.161844D-01 -0.654556D-02 CC = 0.472159D-02 -0.654556D-02 0.277534D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.734665D-03 DE = 0.000000D+00 CK= 0.598201D-03 DE = 0.000000D+00 CK= -0.156910D-03 DE = 0.000000D+00 BC(INVERT) = 0.368480D+05 0.706658D+05 0.103975D+06 BC(INVERT) = 0.706658D+05 0.136859D+06 0.202558D+06 BC(INVERT) = 0.103975D+06 0.202558D+06 0.301198D+06 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 1 X(I)=-1.113E+00 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)=-1.830E+00 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)=-2.478E+00 CORRELATION MATRIX 0.100000D+01 0.995097D+00 0.100000D+01 0.986954D+00 0.997667D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.9155D-03 1 7.6215 0.3677 SHIFT= -0.5000 2 14.5073 0.7086 SHIFT= -0.5000 3 20.6250 1.0513 SHIFT= -0.5000 11 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.133573D-01 -0.131527D-01 0.423009D-02 CC = -0.131527D-01 0.165674D-01 -0.658921D-02 CC = 0.423009D-02 -0.658921D-02 0.296839D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.872447D-03 DE = 0.000000D+00 CK= -0.142380D-02 DE = 0.000000D+00 CK= 0.641059D-03 DE = 0.000000D+00 BC(INVERT) = 0.295781D+05 0.573482D+05 0.851511D+05 BC(INVERT) = 0.573482D+05 0.111706D+06 0.166241D+06 BC(INVERT) = 0.851511D+05 0.166241D+06 0.248014D+06 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 1 X(I)=-1.260E+00 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)=-2.444E+00 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)=-3.413E+00 CORRELATION MATRIX 0.100000D+01 0.997691D+00 0.100000D+01 0.994185D+00 0.998761D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 2.2283D-03 1 7.1215 0.3832 SHIFT= -0.5000 2 14.0073 0.7448 SHIFT= -0.5000 3 20.1250 1.1097 SHIFT= -0.5000 12 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.117988D-01 -0.901394D-02 0.195981D-02 CC = -0.901394D-02 0.149383D-01 -0.685798D-02 CC = 0.195981D-02 -0.685798D-02 0.390056D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.279886D-02 DE = 0.000000D+00 CK= -0.241269D-02 DE = 0.000000D+00 CK= 0.631162D-03 DE = 0.000000D+00 BC(INVERT) = 0.196442D+05 0.379719D+05 0.568922D+05 BC(INVERT) = 0.379719D+05 0.737463D+05 0.110582D+06 BC(INVERT) = 0.568922D+05 0.110582D+06 0.166097D+06 OVERSHIFT, VARIABLE CONSTANT NO. 1 X(I)=-7.249E-01 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)=-1.854E+00 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)=-2.733E+00 CORRELATION MATRIX 0.100000D+01 0.997644D+00 0.100000D+01 0.995990D+00 0.999158D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 2.5570D-03 1 6.7591 0.3584 SHIFT= -0.3624 2 13.5073 0.6944 SHIFT= -0.5000 3 19.6250 1.0421 SHIFT= -0.5000 13 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.109535D-01 -0.547088D-02 -0.169220D-03 CC = -0.547088D-02 0.139267D-01 -0.730124D-02 CC = -0.169220D-03 -0.730124D-02 0.488566D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.358739D-02 DE = 0.000000D+00 CK= -0.832786D-03 DE = 0.000000D+00 CK= -0.703935D-03 DE = 0.000000D+00 BC(INVERT) = 0.119982D+05 0.227737D+05 0.344491D+05 BC(INVERT) = 0.227737D+05 0.435582D+05 0.658832D+05 BC(INVERT) = 0.344491D+05 0.658832D+05 0.998552D+05 OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)=-9.540E-01 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)=-1.576E+00 CORRELATION MATRIX 0.100000D+01 0.996186D+00 0.100000D+01 0.995255D+00 0.998974D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 2.5710D-03 1 6.5857 0.2816 SHIFT= -0.1733 2 13.0303 0.5366 SHIFT= -0.4770 3 19.1250 0.8124 SHIFT= -0.5000 14 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.143425D-01 -0.516400D-02 -0.161420D-02 CC = -0.516400D-02 0.128389D-01 -0.659367D-02 CC = -0.161420D-02 -0.659367D-02 0.488573D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.337205D-02 DE = 0.000000D+00 CK= 0.111468D-02 DE = 0.000000D+00 CK= -0.192134D-02 DE = 0.000000D+00 BC(INVERT) = 0.789012D+04 0.147029D+05 0.224495D+05 BC(INVERT) = 0.147029D+05 0.276520D+05 0.421763D+05 BC(INVERT) = 0.224495D+05 0.421763D+05 0.645420D+05 OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)=-6.331E-01 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)=-1.293E+00 CORRELATION MATRIX 0.100000D+01 0.995400D+00 0.100000D+01 0.994820D+00 0.998352D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 2.4300D-03 1 6.4473 0.2158 SHIFT= -0.1384 2 12.7137 0.4041 SHIFT= -0.3166 3 18.6250 0.6173 SHIFT= -0.5000 15 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.149008D-01 -0.578893D-02 -0.149287D-02 CC = -0.578893D-02 0.131163D-01 -0.652150D-02 CC = -0.149287D-02 -0.652150D-02 0.481337D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.295753D-02 DE = 0.000000D+00 CK= 0.105635D-02 DE = 0.000000D+00 CK= -0.174993D-02 DE = 0.000000D+00 BC(INVERT) = 0.548218D+04 0.100045D+05 0.152550D+05 BC(INVERT) = 0.100045D+05 0.184908D+05 0.281555D+05 BC(INVERT) = 0.152550D+05 0.281555D+05 0.430862D+05 OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)=-5.385E-01 CORRELATION MATRIX 0.100000D+01 0.993663D+00 0.100000D+01 0.992585D+00 0.997509D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 2.0215D-03 1 6.5339 0.1497 SHIFT= 0.0866 2 12.5647 0.2749 SHIFT= -0.1490 3 18.3557 0.4196 SHIFT= -0.2693 16 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.186478D-01 -0.930402D-02 -0.549078D-03 CC = -0.930402D-02 0.139029D-01 -0.584376D-02 CC = -0.549078D-03 -0.584376D-02 0.408324D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.356361D-03 DE = 0.000000D+00 CK= 0.162978D-02 DE = 0.000000D+00 CK= -0.120460D-02 DE = 0.000000D+00 BC(INVERT) = 0.509815D+04 0.928588D+04 0.139751D+05 BC(INVERT) = 0.928588D+04 0.170940D+05 0.257129D+05 BC(INVERT) = 0.139751D+05 0.257129D+05 0.389233D+05 CORRELATION MATRIX 0.100000D+01 0.994706D+00 0.100000D+01 0.992073D+00 0.996837D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.7704D-03 1 6.6503 0.1264 SHIFT= 0.1164 2 12.7597 0.2315 SHIFT= 0.1950 3 18.3554 0.3493 SHIFT= -0.0004 17 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.160001D-01 -0.116900D-01 0.201433D-02 CC = -0.116900D-01 0.161104D-01 -0.654545D-02 CC = 0.201433D-02 -0.654545D-02 0.367665D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.331428D-03 DE = 0.000000D+00 CK= -0.712267D-04 DE = 0.000000D+00 CK= -0.643851D-04 DE = 0.000000D+00 BC(INVERT) = 0.609989D+04 0.110893D+05 0.164001D+05 BC(INVERT) = 0.110893D+05 0.203842D+05 0.302140D+05 BC(INVERT) = 0.164001D+05 0.302140D+05 0.450761D+05 CORRELATION MATRIX 0.100000D+01 0.994482D+00 0.100000D+01 0.989036D+00 0.996754D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.7592D-03 1 6.8262 0.1374 SHIFT= 0.1759 2 13.0378 0.2512 SHIFT= 0.2781 3 18.7366 0.3735 SHIFT= 0.3812 18 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.159262D-01 -0.122858D-01 0.252648D-02 CC = -0.122858D-01 0.163283D-01 -0.654396D-02 CC = 0.252648D-02 -0.654396D-02 0.349967D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.280628D-04 DE = 0.000000D+00 CK= 0.234795D-04 DE = 0.000000D+00 CK= -0.260111D-04 DE = 0.000000D+00 BC(INVERT) = 0.774694D+04 0.143158D+05 0.211761D+05 BC(INVERT) = 0.143158D+05 0.266989D+05 0.395889D+05 BC(INVERT) = 0.211761D+05 0.395889D+05 0.590246D+05 CORRELATION MATRIX 0.100000D+01 0.995413D+00 0.100000D+01 0.990294D+00 0.997263D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.7590D-03 1 6.8289 0.1548 SHIFT= 0.0027 2 13.0366 0.2874 SHIFT= -0.0011 3 18.7250 0.4273 SHIFT= -0.0115 19 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.158738D-01 -0.123706D-01 0.259991D-02 CC = -0.123706D-01 0.163855D-01 -0.655304D-02 CC = 0.259991D-02 -0.655304D-02 0.348108D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.416842D-05 DE = 0.000000D+00 CK= 0.333888D-05 DE = 0.000000D+00 CK= -0.339764D-05 DE = 0.000000D+00 BC(INVERT) = 0.774057D+04 0.142907D+05 0.211206D+05 BC(INVERT) = 0.142907D+05 0.266305D+05 0.394578D+05 BC(INVERT) = 0.211206D+05 0.394578D+05 0.587912D+05 CORRELATION MATRIX 0.100000D+01 0.995353D+00 0.100000D+01 0.990065D+00 0.997212D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.7590D-03 1 6.8371 0.1548 SHIFT= 0.0082 2 13.0511 0.2870 SHIFT= 0.0144 3 18.7451 0.4265 SHIFT= 0.0200 20 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.158604D-01 -0.123856D-01 0.261882D-02 CC = -0.123856D-01 0.163906D-01 -0.655403D-02 CC = 0.261882D-02 -0.655403D-02 0.347525D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.143446D-05 DE = 0.000000D+00 CK= 0.533653D-06 DE = 0.000000D+00 CK= -0.943649D-06 DE = 0.000000D+00 BC(INVERT) = 0.783696D+04 0.144804D+05 0.214033D+05 BC(INVERT) = 0.144804D+05 0.270038D+05 0.400151D+05 BC(INVERT) = 0.214033D+05 0.400151D+05 0.596241D+05 CORRELATION MATRIX 0.100000D+01 0.995395D+00 0.100000D+01 0.990138D+00 0.997240D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.7589D-03 1 6.8359 0.1557 SHIFT= -0.0012 2 13.0485 0.2890 SHIFT= -0.0026 3 18.7409 0.4295 SHIFT= -0.0042 21 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.158597D-01 -0.123886D-01 0.262026D-02 CC = -0.123886D-01 0.163934D-01 -0.655438D-02 CC = 0.262026D-02 -0.655438D-02 0.347502D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.886886D-08 DE = 0.000000D+00 CK= 0.132705D-06 DE = 0.000000D+00 CK= -0.570681D-07 DE = 0.000000D+00 BC(INVERT) = 0.781972D+04 0.144457D+05 0.213503D+05 BC(INVERT) = 0.144457D+05 0.269342D+05 0.399092D+05 BC(INVERT) = 0.213503D+05 0.399092D+05 0.594634D+05 CORRELATION MATRIX 0.100000D+01 0.995384D+00 0.100000D+01 0.990110D+00 0.997232D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.7589D-03 1 6.8367 0.1555 SHIFT= 0.0008 2 13.0499 0.2887 SHIFT= 0.0014 3 18.7430 0.4289 SHIFT= 0.0021 22 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.158589D-01 -0.123890D-01 0.262125D-02 CC = -0.123890D-01 0.163932D-01 -0.655439D-02 CC = 0.262125D-02 -0.655439D-02 0.347468D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.950581D-07 DE = 0.000000D+00 CK= 0.103313D-07 DE = 0.000000D+00 CK= -0.521842D-07 DE = 0.000000D+00 BC(INVERT) = 0.782928D+04 0.144646D+05 0.213788D+05 BC(INVERT) = 0.144646D+05 0.269717D+05 0.399655D+05 BC(INVERT) = 0.213788D+05 0.399655D+05 0.595481D+05 CORRELATION MATRIX 0.100000D+01 0.995389D+00 0.100000D+01 0.990120D+00 0.997235D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.7589D-03 1 6.8365 0.1556 SHIFT= -0.0002 2 13.0495 0.2889 SHIFT= -0.0004 3 18.7423 0.4292 SHIFT= -0.0007 23 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 23 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 18 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 0.4259 0.4448 0.4959 0.5745 0.6688 0.7657 0.8544 0.9372 1.0281 1.1139 1.1763 1.1895 1.1222 0.9895 0.8208 0.6159 0.3944 0.2148 0.1040 0.0464 0.0190 0.0072 0.0023 0.0002 0.0000 0.0000 0.0000 0.0000 2 0.4406 0.4653 0.5196 0.5986 0.6909 0.7836 0.8651 0.9406 1.0237 1.0999 1.1504 1.1525 1.0772 0.9403 0.7762 0.5803 0.3683 0.1975 0.0941 0.0412 0.0165 0.0057 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.4551 0.4832 0.5390 0.6173 0.7069 0.7955 0.8711 0.9413 1.0189 1.0884 1.1307 1.1254 1.0433 0.9046 0.7456 0.5575 0.3508 0.1851 0.0867 0.0376 0.0150 0.0052 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.4716 0.5049 0.5635 0.6417 0.7288 0.8125 0.8805 0.9431 1.0130 1.0726 1.1047 1.0893 0.9966 0.8548 0.7007 0.5223 0.3249 0.1675 0.0765 0.0323 0.0123 0.0038 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.4848 0.5227 0.5841 0.6628 0.7480 0.8277 0.8891 0.9456 1.0083 1.0590 1.0817 1.0574 0.9574 0.8129 0.6624 0.4919 0.3030 0.1533 0.0686 0.0284 0.0106 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.4994 0.5408 0.6043 0.6820 0.7645 0.8398 0.8947 0.9454 1.0019 1.0445 1.0589 1.0263 0.9202 0.7746 0.6290 0.4666 0.2846 0.1405 0.0612 0.0248 0.0090 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.5122 0.5580 0.6240 0.7021 0.7827 0.8535 0.9019 0.9461 0.9956 1.0292 1.0345 0.9925 0.8796 0.7328 0.5912 0.4372 0.2636 0.1271 0.0538 0.0210 0.0072 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.5245 0.5763 0.6468 0.7260 0.8052 0.8713 0.9125 0.9491 0.9897 1.0123 1.0055 0.9523 0.8325 0.6826 0.5443 0.3991 0.2374 0.1115 0.0455 0.0170 0.0054 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.5382 0.6005 0.6795 0.7628 0.8415 0.9019 0.9342 0.9587 0.9850 0.9913 0.9649 0.8924 0.7607 0.6067 0.4695 0.3363 0.1959 0.0893 0.0351 0.0125 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.5468 0.6208 0.7091 0.7983 0.8775 0.9347 0.9582 0.9697 0.9813 0.9710 0.9250 0.8333 0.6896 0.5311 0.3930 0.2705 0.1538 0.0688 0.0263 0.0089 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.5505 0.6353 0.7334 0.8287 0.9093 0.9646 0.9812 0.9819 0.9801 0.9551 0.8907 0.7818 0.6286 0.4653 0.3251 0.2109 0.1163 0.0518 0.0197 0.0064 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.5523 0.6437 0.7475 0.8463 0.9278 0.9817 0.9936 0.9877 0.9781 0.9446 0.8702 0.7504 0.5923 0.4278 0.2867 0.1778 0.0958 0.0432 0.0169 0.0058 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 0.5540 0.6509 0.7599 0.8614 0.9430 0.9944 1.0010 0.9890 0.9725 0.9308 0.8483 0.7197 0.5585 0.3944 0.2545 0.1508 0.0793 0.0360 0.0143 0.0049 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14 0.5558 0.6568 0.7696 0.8727 0.9536 1.0015 1.0028 0.9860 0.9638 0.9159 0.8274 0.6931 0.5311 0.3693 0.2324 0.1334 0.0688 0.0315 0.0127 0.0044 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15 0.5574 0.6615 0.7772 0.8813 0.9610 1.0048 1.0011 0.9797 0.9528 0.8999 0.8064 0.6688 0.5073 0.3490 0.2160 0.1213 0.0619 0.0283 0.0113 0.0037 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 0.5576 0.6631 0.7799 0.8842 0.9636 1.0061 1.0005 0.9773 0.9488 0.8942 0.7987 0.6599 0.4986 0.3417 0.2102 0.1172 0.0595 0.0275 0.0113 0.0039 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17 0.5578 0.6633 0.7804 0.8848 0.9640 1.0060 0.9999 0.9763 0.9473 0.8923 0.7964 0.6573 0.4962 0.3396 0.2088 0.1163 0.0592 0.0276 0.0117 0.0046 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18 0.5576 0.6632 0.7801 0.8844 0.9634 1.0053 0.9990 0.9751 0.9461 0.8910 0.7950 0.6559 0.4951 0.3390 0.2086 0.1164 0.0596 0.0280 0.0117 0.0043 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 18 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 0.0014 0.0020 0.0019 0.0017 0.0014 0.0017 0.0013 0.0010 0.0010 0.0013 0.0003 -0.0003 -0.0013 -0.0027 -0.0018 -0.0013 -0.0019 -0.0019 -0.0014 -0.0009 -0.0005 -0.0004 -0.0007 -0.0001 0.0000 0.0000 0.0000 0.0000 2 0.0009 0.0001 -0.0007 -0.0012 -0.0017 -0.0016 -0.0015 -0.0009 -0.0001 0.0010 0.0023 0.0036 0.0032 0.0037 0.0043 0.0042 0.0024 0.0009 0.0003 0.0002 0.0001 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 3 0.0005 0.0008 0.0011 0.0013 0.0013 0.0010 0.0005 -0.0001 -0.0008 -0.0018 -0.0019 -0.0023 -0.0034 -0.0034 -0.0036 -0.0031 -0.0019 -0.0011 -0.0005 -0.0003 -0.0003 -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.0020 -0.0024 -0.0022 -0.0019 -0.0016 -0.0014 -0.0010 -0.0004 -0.0003 -0.0004 0.0002 0.0007 0.0027 0.0036 0.0027 0.0019 0.0021 0.0020 0.0015 0.0009 0.0006 0.0003 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 5 -0.0011 -0.0016 -0.0016 -0.0018 -0.0017 -0.0019 -0.0015 -0.0013 -0.0011 -0.0011 -0.0007 -0.0006 0.0014 0.0026 0.0024 0.0021 0.0021 0.0018 0.0012 0.0007 0.0004 0.0002 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 6 -0.0017 -0.0012 -0.0005 0.0003 0.0010 0.0007 0.0010 0.0006 -0.0001 -0.0009 -0.0018 -0.0028 -0.0023 -0.0022 -0.0031 -0.0031 -0.0015 0.0001 0.0004 0.0002 0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 7 -0.0007 0.0001 0.0010 0.0016 0.0021 0.0020 0.0022 0.0017 0.0008 0.0000 -0.0016 -0.0025 -0.0027 -0.0038 -0.0046 -0.0046 -0.0027 -0.0010 -0.0003 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0004 0.0001 -0.0004 -0.0005 -0.0005 -0.0002 0.0006 0.0009 0.0015 0.0026 0.0029 0.0034 0.0025 0.0022 0.0018 0.0014 0.0006 0.0000 -0.0001 0.0000 0.0000 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0029 0.0026 0.0015 0.0007 -0.0001 0.0003 -0.0004 -0.0004 0.0001 0.0004 0.0009 0.0016 0.0000 -0.0008 0.0005 0.0011 -0.0003 -0.0015 -0.0014 -0.0009 -0.0005 -0.0002 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0001 0.0003 0.0002 0.0003 0.0008 0.0006 0.0009 0.0010 0.0010 0.0010 0.0008 0.0005 -0.0001 0.0002 0.0001 -0.0003 -0.0003 -0.0002 -0.0001 0.0000 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 11 -0.0003 -0.0005 -0.0007 -0.0011 -0.0012 -0.0015 -0.0021 -0.0018 -0.0013 -0.0010 0.0004 0.0005 0.0015 0.0028 0.0036 0.0037 0.0024 0.0014 0.0008 0.0004 0.0002 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0000 -0.0002 0.0000 -0.0003 -0.0007 -0.0018 -0.0027 -0.0028 -0.0029 -0.0033 -0.0027 -0.0022 -0.0011 0.0003 0.0016 0.0020 0.0014 0.0006 0.0001 -0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 0.0002 0.0005 0.0008 0.0009 0.0006 -0.0004 -0.0010 -0.0016 -0.0024 -0.0030 -0.0037 -0.0036 -0.0031 -0.0023 -0.0016 -0.0010 -0.0005 -0.0002 -0.0001 -0.0001 -0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 14 -0.0002 0.0001 0.0004 0.0007 0.0010 0.0011 0.0015 0.0010 0.0006 0.0003 -0.0008 -0.0010 -0.0015 -0.0021 -0.0029 -0.0030 -0.0017 -0.0008 -0.0003 -0.0001 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 15 -0.0007 -0.0008 -0.0011 -0.0007 0.0001 0.0020 0.0038 0.0045 0.0052 0.0059 0.0058 0.0054 0.0040 0.0017 -0.0008 -0.0019 -0.0013 -0.0003 0.0002 0.0003 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 16 -0.0002 -0.0005 -0.0007 -0.0004 0.0001 0.0013 0.0025 0.0031 0.0035 0.0039 0.0040 0.0036 0.0026 0.0009 -0.0006 -0.0014 -0.0009 -0.0003 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17 0.0000 0.0002 0.0001 0.0001 0.0000 0.0000 -0.0002 -0.0002 -0.0002 -0.0004 -0.0004 -0.0005 -0.0005 -0.0003 -0.0002 -0.0001 0.0000 -0.0001 -0.0002 -0.0004 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18 0.0005 0.0005 0.0007 0.0002 -0.0005 -0.0020 -0.0037 -0.0041 -0.0043 -0.0047 -0.0042 -0.0035 -0.0022 -0.0001 0.0022 0.0031 0.0019 0.0006 0.0002 0.0001 0.0000 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 ***************************************************************************************************************************** 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 -1.19640D-05 1.08224D-03 1.38793D-03 1.92635D-06 -1.85296D-01 1.79046D+00 4.81588D-05 1.98681D-03 2 7.07557D-04 1.25284D-03 1.96736D-03 3.87050D-06 1.54793D+00 3.17157D+00 9.67625D-05 2.85850D-03 3 -6.53769D-04 1.11448D-03 1.67818D-03 2.81630D-06 -1.53357D+00 3.03158D+00 7.04075D-05 2.46394D-03 4 2.29054D-04 1.18437D-03 1.64297D-03 2.69934D-06 6.33450D-01 2.31982D+00 6.74836D-05 2.44652D-03 5 -2.37431D-05 1.11946D-03 1.44011D-03 2.07393D-06 3.09269D-01 1.76190D+00 5.18482D-05 2.16875D-03 6 -5.97415D-04 9.29444D-04 1.43733D-03 2.06592D-06 -1.61405D+00 3.11321D+00 5.16481D-05 2.18776D-03 7 -4.71411D-04 1.30362D-03 2.03505D-03 4.14141D-06 -1.32089D+00 3.19127D+00 1.03535D-04 3.13244D-03 8 6.73564D-04 8.16193D-04 1.37363D-03 1.88687D-06 1.82745D+00 3.66261D+00 4.71718D-05 2.13989D-03 9 2.09299D-04 7.02513D-04 1.08866D-03 1.18519D-06 1.37647D+00 3.94329D+00 2.96297D-05 1.71999D-03 10 2.32453D-04 3.23301D-04 4.96090D-04 2.46105D-07 1.64515D+00 3.04060D+00 6.15262D-06 7.92480D-04 11 2.22130D-04 1.04043D-03 1.56854D-03 2.46033D-06 1.21326D+00 3.33752D+00 6.15083D-05 2.52189D-03 12 -5.32031D-04 9.70152D-04 1.56089D-03 2.43636D-06 -1.31017D+00 2.82845D+00 6.09091D-05 2.51756D-03 13 -7.67619D-04 1.00160D-03 1.62851D-03 2.65203D-06 -1.75986D+00 3.49691D+00 6.63008D-05 2.63890D-03 14 -2.67369D-04 7.59744D-04 1.19480D-03 1.42754D-06 -1.47421D+00 3.76243D+00 3.56886D-05 1.94713D-03 15 1.14037D-03 1.68386D-03 2.76491D-03 7.64472D-06 1.71598D+00 3.30040D+00 1.91118D-04 4.53698D-03 16 7.38535D-04 1.09697D-03 1.84342D-03 3.39819D-06 1.72797D+00 3.36618D+00 8.49548D-05 3.03245D-03 17 -1.34643D-04 1.70334D-04 2.52979D-04 6.39985D-08 -1.51737D+00 2.64913D+00 1.59996D-06 4.16565D-04 18 -6.92995D-04 1.41396D-03 2.26844D-03 5.14584D-06 -1.32790D+00 2.86400D+00 1.28646D-04 3.73904D-03 ***************************************************************************************************************************** 504 5.08152D-12 9.98084D-04 1.75895D-03 3.09389D-06 2.32874D-01 3.80229D+00 1.20352D-03 2.49229D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 1.8891E-13 0.0000E-01 2.4862E-04 0.0000E-01 SOLN. 2 4.5240E-13 0.0000E-01 2.1840E-04 0.0000E-01 SOLN. 3 9.7653E-13 0.0000E-01 1.8825E-04 0.0000E-01 SOLN. 4 2.1014E-12 0.0000E-01 1.5812E-04 0.0000E-01 SOLN. 5 4.7944E-12 0.0000E-01 1.2812E-04 0.0000E-01 SOLN. 6 1.2465E-11 0.0000E-01 9.8266E-05 0.0000E-01 SOLN. 7 4.1445E-11 0.0000E-01 6.8808E-05 0.0000E-01 SOLN. 8 2.2479E-10 0.0000E-01 4.0535E-05 0.0000E-01 SOLN. 9 2.0558E-08 0.0000E-01 9.0111E-06 0.0000E-01 SOLN. 10 4.4324E-07 0.0000E-01 2.9890E-06 0.0000E-01 SOLN. 11 2.5014E-06 0.0000E-01 1.5079E-06 0.0000E-01 SOLN. 12 6.6959E-06 0.0000E-01 9.8363E-07 0.0000E-01 SOLN. 13 1.6921E-05 0.0000E-01 6.3275E-07 0.0000E-01 SOLN. 14 3.6698E-05 0.0000E-01 4.2052E-07 0.0000E-01 SOLN. 15 7.5717E-05 0.0000E-01 2.7465E-07 0.0000E-01 SOLN. 16 1.3806E-04 0.0000E-01 1.8550E-07 0.0000E-01 SOLN. 17 2.4299E-04 0.0000E-01 1.2359E-07 0.0000E-01 SOLN. 18 4.6930E-04 0.0000E-01 7.3564E-08 0.0000E-01 NSPECIES 1 2 3 SOLN. 1 3.2230E-10 1.3086E-07 1.6039E-05 SOLN. 2 6.7803E-10 2.4183E-07 2.6037E-05 SOLN. 3 1.2615E-09 3.8782E-07 3.5991E-05 SOLN. 4 2.2802E-09 5.8882E-07 4.5899E-05 SOLN. 5 4.2152E-09 8.8194E-07 5.5704E-05 SOLN. 6 8.4054E-09 1.3489E-06 6.5343E-05 SOLN. 7 1.9569E-08 2.1990E-06 7.4591E-05 SOLN. 8 6.2526E-08 4.1390E-06 8.2708E-05 SOLN. 9 1.2712E-06 1.8707E-05 8.3101E-05 SOLN. 10 9.0913E-06 4.4377E-05 6.5389E-05 SOLN. 11 2.5883E-05 6.3737E-05 4.7378E-05 SOLN. 12 4.5197E-05 7.2602E-05 3.5205E-05 SOLN. 13 7.3473E-05 7.5923E-05 2.3683E-05 SOLN. 14 1.0590E-04 7.2725E-05 1.5076E-05 SOLN. 15 1.4271E-04 6.4009E-05 8.6667E-06 SOLN. 16 1.7574E-04 5.3236E-05 4.8682E-06 SOLN. 17 2.0608E-04 4.1595E-05 2.5343E-06 SOLN. 18 2.3691E-04 2.8461E-05 1.0321E-06 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES ZN(1)PARA(1) HEADING 2#REFERS TO THE SPECIES ZN(1)PARA(2) HEADING 3#REFERS TO THE SPECIES ZN(1)PARA(3) HEADING 4#REFERS TO THE SPECIES PARA WAVELENGTH 1 2 3 4 380.00 9.4966D+03 1.8972D+04 2.7723D+04 6.8825D+03 390.00 1.1272D+04 2.2831D+04 3.0571D+04 7.0921D+03 400.00 1.3246D+04 2.7038D+04 3.4244D+04 7.8881D+03 410.00 1.4981D+04 3.0863D+04 3.8228D+04 9.2230D+03 420.00 1.6280D+04 3.3794D+04 4.2101D+04 1.0882D+04 430.00 1.6917D+04 3.5547D+04 4.5199D+04 1.2655D+04 440.00 1.6738D+04 3.5560D+04 4.6938D+04 1.4336D+04 450.00 1.6325D+04 3.4633D+04 4.8467D+04 1.5913D+04 460.00 1.5841D+04 3.3399D+04 5.0194D+04 1.7650D+04 470.00 1.4914D+04 3.1247D+04 5.0912D+04 1.9353D+04 480.00 1.3332D+04 2.7490D+04 5.0067D+04 2.0656D+04 490.00 1.1036D+04 2.2151D+04 4.6890D+04 2.1120D+04 500.00 8.3936D+03 1.6085D+04 4.0297D+04 2.0161D+04 510.00 5.8605D+03 1.0124D+04 3.2509D+04 1.7943D+04 520.00 3.7743D+03 5.0151D+03 2.5755D+04 1.4973D+04 530.00 2.2421D+03 1.8235D+03 1.8840D+04 1.1268D+04 540.00 1.1853D+03 6.2378D+02 1.0939D+04 7.2677D+03 550.00 5.5061D+02 3.0961D+02 4.8242D+03 4.0135D+03 560.00 2.2822D+02 1.4425D+02 1.7995D+03 1.9678D+03 570.00 8.6324D+01 4.1206D+01 5.9917D+02 8.8590D+02 580.00 2.5255D+01 -3.0486D+01 1.5299D+02 3.6623D+02 590.00 -3.3897D+00 1.5452D+01 -2.9103D+01 1.4038D+02 600.00 -4.6526D+00 2.0729D+01 -3.2036D+01 3.5433D+01 610.00 -2.9820D-01 1.3233D+00 -2.0053D+00 1.6952D+00 620.00 0.0000D-01 0.0000D-01 0.0000D-01 0.0000D-01 630.00 0.0000D-01 0.0000D-01 0.0000D-01 0.0000D-01 640.00 0.0000D-01 0.0000D-01 0.0000D-01 0.0000D-01 650.00 0.0000D-01 0.0000D-01 0.0000D-01 0.0000D-01 1Titrace PARA - CAPAZOXU Zn-solí Jindøich Èapek STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 3 4 380.00 4.4584D+00 1.1453D+01 8.5974D+00 3.3509D+00 390.00 4.6196D+00 1.1867D+01 8.9083D+00 3.4720D+00 400.00 4.3090D+00 1.1070D+01 8.3094D+00 3.2386D+00 410.00 4.3374D+00 1.1142D+01 8.3640D+00 3.2599D+00 420.00 4.4818D+00 1.1513D+01 8.6426D+00 3.3685D+00 430.00 5.6616D+00 1.4544D+01 1.0918D+01 4.2552D+00 440.00 7.7234D+00 1.9841D+01 1.4893D+01 5.8048D+00 450.00 8.1116D+00 2.0838D+01 1.5642D+01 6.0966D+00 460.00 8.7271D+00 2.2419D+01 1.6829D+01 6.5592D+00 470.00 1.0126D+01 2.6014D+01 1.9528D+01 7.6110D+00 480.00 1.0378D+01 2.6660D+01 2.0012D+01 7.7998D+00 490.00 1.0737D+01 2.7583D+01 2.0705D+01 8.0698D+00 500.00 9.4679D+00 2.4322D+01 1.8258D+01 7.1160D+00 510.00 9.6108D+00 2.4689D+01 1.8533D+01 7.2234D+00 520.00 1.0409D+01 2.6740D+01 2.0072D+01 7.8233D+00 530.00 1.0355D+01 2.6600D+01 1.9968D+01 7.7825D+00 540.00 6.8327D+00 1.7553D+01 1.3176D+01 5.1354D+00 550.00 4.3204D+00 1.1099D+01 8.3313D+00 3.2472D+00 560.00 2.9222D+00 7.5069D+00 5.6350D+00 2.1963D+00 570.00 1.8382D+00 4.7223D+00 3.5448D+00 1.3816D+00 580.00 1.2336D+00 3.1690D+00 2.3788D+00 9.2715D-01 590.00 6.7277D-01 1.7283D+00 1.2973D+00 5.0565D-01 600.00 1.1468D+00 2.9461D+00 2.2115D+00 8.6194D-01 610.00 1.5231D-01 3.9127D-01 2.9371D-01 1.1447D-01 620.00 0.0000D-01 0.0000D-01 0.0000D-01 0.0000D-01 630.00 0.0000D-01 0.0000D-01 0.0000D-01 0.0000D-01 640.00 0.0000D-01 0.0000D-01 0.0000D-01 0.0000D-01 650.00 0.0000D-01 0.0000D-01 0.0000D-01 0.0000D-01 1Titrace PARA - CAPAZOXU Zn-solí Jindøich Èapek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