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 Cd-solí Jindøich Èapek METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* CD ABSENT PARA ABSENT ABSENT ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 CD(1)PARA(1).................. 6.3000 VARY VARY 2 CD(1)PARA(2).................. 10.6000 VARY VARY 3 CD(1)PARA(3).................. 15.6000 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... 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. CD 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 20 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 0.4394 0.4427 0.4773 0.5414 0.6245 0.7159 0.8056 0.8969 1.0004 1.0995 1.1807 1.2175 1.1602 1.0367 0.8857 0.6840 0.4320 0.2235 0.1032 0.0451 0.0189 0.0078 0.0031 0.0011 0.0003 0.0000 0.0000 0.0000 2 0.4499 0.4574 0.4947 0.5592 0.6407 0.7290 0.8140 0.9000 0.9983 1.0909 1.1642 1.1941 1.1306 1.0036 0.8552 0.6592 0.4138 0.2117 0.0964 0.0416 0.0173 0.0070 0.0027 0.0009 0.0001 0.0000 0.0000 0.0000 3 0.4633 0.4740 0.5126 0.5763 0.6553 0.7399 0.8197 0.9008 0.9944 1.0813 1.1478 1.1716 1.1024 0.9719 0.8282 0.6383 0.3972 0.1992 0.0889 0.0379 0.0157 0.0065 0.0026 0.0009 0.0002 0.0000 0.0000 0.0000 4 0.4725 0.4875 0.5292 0.5935 0.6712 0.7529 0.8279 0.9035 0.9914 1.0711 1.1299 1.1453 1.0708 0.9365 0.7956 0.6112 0.3779 0.1873 0.0824 0.0347 0.0141 0.0057 0.0021 0.0005 0.0000 0.0000 0.0000 0.0000 5 0.4829 0.5016 0.5453 0.6098 0.6858 0.7644 0.8347 0.9053 0.9878 1.0613 1.1134 1.1214 1.0416 0.9048 0.7663 0.5878 0.3610 0.1765 0.0765 0.0318 0.0130 0.0052 0.0019 0.0006 0.0000 0.0000 0.0000 0.0000 6 0.4949 0.5209 0.5695 0.6361 0.7105 0.7855 0.8485 0.9105 0.9839 1.0462 1.0871 1.0835 0.9922 0.8525 0.7153 0.5452 0.3317 0.1597 0.0680 0.0280 0.0114 0.0046 0.0017 0.0006 0.0000 0.0000 0.0000 0.0000 7 0.5049 0.5376 0.5914 0.6601 0.7338 0.8049 0.8614 0.9150 0.9795 1.0309 1.0602 1.0445 0.9446 0.8030 0.6665 0.5043 0.3043 0.1446 0.0610 0.0251 0.0104 0.0045 0.0020 0.0010 0.0005 0.0003 0.0001 0.0000 8 0.5115 0.5508 0.6096 0.6807 0.7538 0.8217 0.8721 0.9177 0.9733 1.0144 1.0318 1.0045 0.8986 0.7546 0.6188 0.4638 0.2778 0.1306 0.0545 0.0220 0.0088 0.0034 0.0012 0.0003 0.0000 0.0000 0.0000 0.0000 9 0.5166 0.5617 0.6254 0.6991 0.7722 0.8372 0.8818 0.9203 0.9674 0.9991 1.0053 0.9677 0.8568 0.7110 0.5756 0.4273 0.2546 0.1194 0.0499 0.0203 0.0083 0.0033 0.0013 0.0004 0.0000 0.0000 0.0000 0.0000 10 0.5197 0.5701 0.6389 0.7153 0.7887 0.8516 0.8911 0.9232 0.9624 0.9859 0.9822 0.9345 0.8198 0.6722 0.5365 0.3938 0.2337 0.1099 0.0464 0.0191 0.0079 0.0033 0.0013 0.0005 0.0001 0.0000 0.0000 0.0000 11 0.5209 0.5769 0.6504 0.7300 0.8038 0.8646 0.8993 0.9253 0.9569 0.9723 0.9590 0.9018 0.7833 0.6343 0.4985 0.3611 0.2136 0.1009 0.0431 0.0181 0.0076 0.0032 0.0014 0.0006 0.0003 0.0001 0.0000 0.0000 12 0.5219 0.5835 0.6622 0.7449 0.8196 0.8788 0.9092 0.9296 0.9538 0.9611 0.9382 0.8721 0.7487 0.5983 0.4613 0.3288 0.1936 0.0922 0.0399 0.0169 0.0072 0.0030 0.0013 0.0005 0.0002 0.0000 0.0000 0.0000 13 0.5226 0.5901 0.6741 0.7604 0.8363 0.8936 0.9201 0.9346 0.9510 0.9501 0.9170 0.8422 0.7134 0.5614 0.4231 0.2954 0.1729 0.0830 0.0364 0.0157 0.0067 0.0029 0.0012 0.0005 0.0001 0.0000 0.0000 0.0000 14 0.5232 0.5961 0.6852 0.7748 0.8518 0.9078 0.9314 0.9403 0.9498 0.9416 0.8996 0.8160 0.6821 0.5286 0.3890 0.2655 0.1542 0.0745 0.0331 0.0144 0.0064 0.0027 0.0012 0.0005 0.0002 0.0000 0.0000 0.0000 15 0.5244 0.6040 0.6995 0.7936 0.8722 0.9271 0.9475 0.9496 0.9510 0.9341 0.8816 0.7864 0.6463 0.4902 0.3488 0.2298 0.1316 0.0642 0.0290 0.0129 0.0059 0.0027 0.0014 0.0008 0.0005 0.0004 0.0002 0.0001 16 0.5269 0.6135 0.7150 0.8137 0.8941 0.9491 0.9655 0.9613 0.9550 0.9292 0.8665 0.7593 0.6127 0.4539 0.3109 0.1963 0.1105 0.0548 0.0257 0.0122 0.0063 0.0036 0.0024 0.0019 0.0016 0.0015 0.0014 0.0012 17 0.5273 0.6184 0.7244 0.8260 0.9077 0.9629 0.9766 0.9682 0.9568 0.9252 0.8555 0.7401 0.5891 0.4283 0.2841 0.1727 0.0948 0.0469 0.0218 0.0100 0.0049 0.0024 0.0014 0.0009 0.0006 0.0004 0.0002 0.0001 18 0.5277 0.6211 0.7290 0.8319 0.9143 0.9696 0.9820 0.9716 0.9576 0.9231 0.8503 0.7313 0.5784 0.4169 0.2723 0.1622 0.0881 0.0438 0.0205 0.0097 0.0048 0.0025 0.0015 0.0010 0.0007 0.0006 0.0004 0.0002 19 0.5277 0.6221 0.7309 0.8347 0.9173 0.9725 0.9843 0.9726 0.9573 0.9213 0.8469 0.7260 0.5721 0.4104 0.2658 0.1566 0.0846 0.0423 0.0201 0.0097 0.0050 0.0027 0.0017 0.0011 0.0009 0.0008 0.0006 0.0004 20 0.5245 0.6187 0.7273 0.8307 0.9134 0.9682 0.9796 0.9676 0.9517 0.9153 0.8407 0.7196 0.5664 0.4059 0.2623 0.1541 0.0835 0.0424 0.0207 0.0104 0.0057 0.0036 0.0026 0.0020 0.0017 0.0015 0.0014 0.0012 TRACE= 10.198445 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 28 COLUMNS AND 20 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 9.955538 9.955539 0.242906 27 0.094850 2 0.242456 10.197995 0.000450 26 0.004161 3 0.000439 10.198435 0.000011 25 0.000656 4 0.000009 10.198444 0.000002 24 0.000258 5 0.000001 10.198445 0.000001 23 0.000191 6 0.000000 10.198446 0.000000 22 0.000127 7 0.000000 10.198446 0.000000 21 0.000090 8 0.000000 10.198446 0.000000 20 0.000081 9 0.000000 10.198446 0.000000 19 0.000077 10 0.000000 10.198446 0.000000 18 0.000073 11 0.000000 10.198446 0.000000 17 0.000070 12 0.000000 10.198446 0.000000 16 0.000067 13 0.000000 10.198446 0.000000 15 0.000065 14 0.000000 10.198446 0.000000 14 0.000063 15 0.000000 10.198446 0.000000 13 0.000062 16 0.000000 10.198446 0.000000 12 0.000061 17 0.000000 10.198446 0.000000 11 0.000059 18 0.000000 10.198446 0.000000 10 0.000058 19 0.000000 10.198446 0.000000 9 0.000056 20 0.000000 10.198446 0.000000 8 0.000056 21 0.000000 10.198446 0.000000 7 0.000055 22 0.000000 10.198446 0.000000 6 0.000053 23 0.000000 10.198446 0.000000 5 0.000052 24 0.000000 10.198446 0.000000 4 0.000050 25 0.000000 10.198446 0.000000 3 0.000048 26 0.000000 10.198446 0.000000 2 0.000045 27 0.000000 10.198446 0.000000 1 0.000044 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 5 12 0.001 16 24 -0.001 26 -0.001 27 -0.001 28 -0.001 TRACE= 10.198546 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 28 COLUMNS AND 20 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 9.955629 9.955628 0.242917 27 0.094852 2 0.242467 10.198095 0.000450 26 0.004160 3 0.000439 10.198535 0.000011 25 0.000652 4 0.000009 10.198545 0.000001 24 0.000241 5 0.000001 10.198545 0.000001 23 0.000184 6 0.000000 10.198545 0.000000 22 0.000127 7 0.000000 10.198545 0.000000 21 0.000091 8 0.000000 10.198545 0.000000 20 0.000088 9 0.000000 10.198545 0.000000 19 0.000086 10 0.000000 10.198545 0.000000 18 0.000084 11 0.000000 10.198545 0.000000 17 0.000081 12 0.000000 10.198545 0.000000 16 0.000079 13 0.000000 10.198545 0.000000 15 0.000076 14 0.000000 10.198545 0.000000 14 0.000073 15 0.000000 10.198545 0.000000 13 0.000069 16 0.000000 10.198545 0.000000 12 0.000066 17 0.000000 10.198545 0.000000 11 0.000062 18 0.000000 10.198545 0.000000 10 0.000058 19 0.000000 10.198545 0.000000 9 0.000057 20 0.000000 10.198545 0.000000 8 0.000055 21 0.000000 10.198545 0.000000 7 0.000053 22 0.000000 10.198545 0.000000 6 0.000051 23 0.000000 10.198545 0.000000 5 0.000050 24 0.000000 10.198545 0.000000 4 0.000047 25 0.000000 10.198545 0.000000 3 0.000044 26 0.000000 10.198545 0.000000 2 0.000041 27 0.000000 10.198545 0.000000 1 0.000037 KNOWN AND FIXED MOLAR ABSORPTIVITIES HEADING 1#REFERS TO THE SPECIES CD 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 Cd-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 1.6180D-05 0.0000D-01 2.9300D-04 0.0000D-01 4.777 0.198 18.11 0.00 0.00 0.00 0.06********** 2 2.6290D-05 0.0000D-01 2.9300D-04 0.0000D-01 4.776 0.198 11.14 0.00 0.00 0.00 0.06********** 3 3.6400D-05 0.0000D-01 2.9300D-04 0.0000D-01 4.775 0.198 8.05 0.00 0.00 0.00 0.06********** 4 4.6510D-05 0.0000D-01 2.9300D-04 0.0000D-01 4.774 0.198 6.30 0.00 0.00 0.00 0.06********** 5 5.6620D-05 0.0000D-01 2.9300D-04 0.0000D-01 4.773 0.198 5.17 0.00 0.00 0.00 0.06********** 6 7.2790D-05 0.0000D-01 2.9300D-04 0.0000D-01 4.771 0.198 4.03 0.00 0.00 0.00 0.06********** 7 8.8970D-05 0.0000D-01 2.9300D-04 0.0000D-01 4.769 0.198 3.29 0.00 0.00 0.00 0.06********** 8 1.0510D-04 0.0000D-01 2.9300D-04 0.0000D-01 4.768 0.198 2.79 0.00 0.00 0.00 0.06********** 9 1.2130D-04 0.0000D-01 2.9300D-04 0.0000D-01 4.766 0.198 2.42 0.00 0.00 0.00 0.06********** 10 1.3750D-04 0.0000D-01 2.9300D-04 0.0000D-01 4.765 0.198 2.13 0.00 0.00 0.00 0.06********** 11 1.5370D-04 0.0000D-01 2.9300D-04 0.0000D-01 4.763 0.198 1.91 0.00 0.00 0.00 0.06********** 12 1.6990D-04 0.0000D-01 2.9300D-04 0.0000D-01 4.761 0.198 1.72 0.00 0.00 0.00 0.06********** 13 1.9010D-04 0.0000D-01 2.9300D-04 0.0000D-01 4.759 0.198 1.54 0.00 0.00 0.00 0.06********** 14 2.1030D-04 0.0000D-01 2.9300D-04 0.0000D-01 4.757 0.198 1.39 0.00 0.00 0.00 0.06********** 15 2.4060D-04 0.0000D-01 2.9300D-04 0.0000D-01 4.754 0.198 1.22 0.00 0.00 0.00 0.06********** 16 2.8110D-04 0.0000D-01 2.9300D-04 0.0000D-01 4.751 0.198 1.04 0.00 0.00 0.00 0.06********** 17 3.3160D-04 0.0000D-01 2.9300D-04 0.0000D-01 4.746 0.198 0.88 0.00 0.00 0.00 0.06********** 18 3.9230D-04 0.0000D-01 2.9300D-04 0.0000D-01 4.740 0.198 0.75 0.00 0.00 0.00 0.06********** 19 5.1360D-04 0.0000D-01 2.9300D-04 0.0000D-01 4.729 0.198 0.57 0.00 0.00 0.00 0.06********** 20 1.0190D-03 0.0000D-01 2.9300D-04 0.0000D-01 4.685 0.198 0.29 0.00 0.00 0.00 0.07********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.295154D-01 -0.108797D-01 -0.320295D-02 CC = -0.108797D-01 0.490659D-02 0.437462D-03 CC = -0.320295D-02 0.437462D-03 0.103549D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.192828D-02 DE = -0.328083D-03 CK= 0.132366D-02 DE = 0.221450D-04 CK= -0.309132D-03 DE = 0.799250D-04 BC(INVERT) = 0.258093D+04 0.520725D+04 0.578336D+04 BC(INVERT) = 0.520725D+04 0.107179D+05 0.115790D+05 BC(INVERT) = 0.578336D+04 0.115790D+05 0.139629D+05 OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 5.663E-01 CORRELATION MATRIX 0.100000D+01 0.990071D+00 0.100000D+01 0.963395D+00 0.946515D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 1.7440D-03 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.5105D-03 1 6.4280 0.0767 SHIFT= 0.1280 2 10.8831 0.1564 SHIFT= 0.2831 3 15.4582 0.1785 SHIFT= -0.1418 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.265457D-01 -0.140451D-01 0.144033D-03 CC = -0.140451D-01 0.784873D-02 -0.423624D-03 CC = 0.144033D-03 -0.423624D-03 0.364533D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.215348D-02 DE = -0.250453D-03 CK= 0.144661D-02 DE = 0.314599D-04 CK= -0.261097D-03 DE = 0.493347D-04 BC(INVERT) = 0.323688D+04 0.610628D+04 0.581718D+04 BC(INVERT) = 0.610628D+04 0.116552D+05 0.111319D+05 BC(INVERT) = 0.581718D+04 0.111319D+05 0.133812D+05 OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 8.043E-01 CORRELATION MATRIX 0.100000D+01 0.994151D+00 0.100000D+01 0.883897D+00 0.891377D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.8931D-03 1 6.7720 0.1077 SHIFT= 0.3440 2 11.2853 0.2044 SHIFT= 0.4022 3 15.5408 0.2190 SHIFT= 0.0825 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.151829D-01 -0.942167D-02 0.918309D-03 CC = -0.942167D-02 0.623316D-02 -0.785961D-03 CC = 0.918309D-03 -0.785961D-03 0.252587D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.371715D-02 DE = -0.135408D-03 CK= 0.239176D-02 DE = 0.189113D-04 CK= -0.332344D-03 DE = 0.234214D-04 BC(INVERT) = 0.213780D+04 0.370505D+04 0.375658D+04 BC(INVERT) = 0.370505D+04 0.668530D+04 0.733213D+04 BC(INVERT) = 0.375658D+04 0.733213D+04 0.131165D+05 OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)=-7.863E-01 CORRELATION MATRIX 0.100000D+01 0.980054D+00 0.100000D+01 0.709414D+00 0.782998D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.2430D-03 1 6.4386 0.0575 SHIFT= -0.3334 2 11.0659 0.1016 SHIFT= -0.2194 3 15.1476 0.1424 SHIFT= -0.3932 3 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.336730D-01 -0.193874D-01 0.127603D-02 CC = -0.193874D-01 0.114740D-01 -0.897372D-03 CC = 0.127603D-02 -0.897372D-03 0.189803D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.792727D-03 DE = -0.239901D-03 CK= -0.352110D-03 DE = 0.482224D-04 CK= -0.455930D-04 DE = 0.334644D-04 BC(INVERT) = 0.231516D+04 0.427555D+04 0.464979D+04 BC(INVERT) = 0.427555D+04 0.803421D+04 0.924087D+04 BC(INVERT) = 0.464979D+04 0.924087D+04 0.176985D+05 CORRELATION MATRIX 0.100000D+01 0.991356D+00 0.100000D+01 0.726399D+00 0.774950D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.2125D-03 1 6.5564 0.0583 SHIFT= 0.1178 2 11.2050 0.1087 SHIFT= 0.1391 3 14.7729 0.1613 SHIFT= -0.3747 4 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.285283D-01 -0.162258D-01 0.795866D-03 CC = -0.162258D-01 0.957887D-02 -0.559659D-03 CC = 0.795866D-03 -0.559659D-03 0.755785D-04 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.600338D-04 DE = -0.187353D-03 CK= -0.419473D-04 DE = 0.483791D-04 CK= 0.197538D-04 DE = 0.161108D-04 BC(INVERT) = 0.198689D+04 0.377753D+04 0.705003D+04 BC(INVERT) = 0.377753D+04 0.736595D+04 0.147663D+05 BC(INVERT) = 0.705003D+04 0.147663D+05 0.483366D+05 CORRELATION MATRIX 0.100000D+01 0.987431D+00 0.100000D+01 0.719393D+00 0.782562D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.2036D-03 1 6.4179 0.0537 SHIFT= -0.1385 2 10.9609 0.1033 SHIFT= -0.2441 3 14.6851 0.2646 SHIFT= -0.0878 5 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.300323D-01 -0.171936D-01 0.995761D-03 CC = -0.171936D-01 0.101608D-01 -0.679775D-03 CC = 0.995761D-03 -0.679775D-03 0.103007D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.104014D-04 DE = -0.211147D-03 CK= 0.296037D-04 DE = 0.486105D-04 CK= -0.163415D-04 DE = 0.219910D-04 BC(INVERT) = 0.191095D+04 0.357699D+04 0.513263D+04 BC(INVERT) = 0.357699D+04 0.687176D+04 0.107704D+05 BC(INVERT) = 0.513263D+04 0.107704D+05 0.311683D+05 CORRELATION MATRIX 0.100000D+01 0.987095D+00 0.100000D+01 0.665056D+00 0.735935D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.2020D-03 1 6.4598 0.0525 SHIFT= 0.0419 2 11.0255 0.0996 SHIFT= 0.0646 3 14.5480 0.2122 SHIFT= -0.1371 6 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.290921D-01 -0.164742D-01 0.775348D-03 CC = -0.164742D-01 0.965218D-02 -0.529998D-03 CC = 0.775348D-03 -0.529998D-03 0.656398D-04 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.272193D-04 DE = -0.196740D-03 CK= -0.598951D-05 DE = 0.499933D-04 CK= 0.649754D-05 DE = 0.163172D-04 BC(INVERT) = 0.193373D+04 0.367604D+04 0.684005D+04 BC(INVERT) = 0.367604D+04 0.717431D+04 0.145058D+05 BC(INVERT) = 0.684005D+04 0.145058D+05 0.515637D+05 CORRELATION MATRIX 0.100000D+01 0.986943D+00 0.100000D+01 0.684997D+00 0.754188D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.2014D-03 1 6.4296 0.0528 SHIFT= -0.0302 2 10.9768 0.1018 SHIFT= -0.0488 3 14.6099 0.2728 SHIFT= 0.0620 7 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.296495D-01 -0.168942D-01 0.901094D-03 CC = -0.168942D-01 0.994675D-02 -0.614149D-03 CC = 0.901094D-03 -0.614149D-03 0.848085D-04 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.379576D-06 DE = -0.205184D-03 CK= 0.131963D-04 DE = 0.493467D-04 CK= -0.561576D-05 DE = 0.193985D-04 BC(INVERT) = 0.190416D+04 0.359024D+04 0.576731D+04 BC(INVERT) = 0.359024D+04 0.695114D+04 0.121909D+05 BC(INVERT) = 0.576731D+04 0.121909D+05 0.387951D+05 CORRELATION MATRIX 0.100000D+01 0.986833D+00 0.100000D+01 0.671016D+00 0.742369D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.2012D-03 1 6.4439 0.0524 SHIFT= 0.0143 2 10.9987 0.1001 SHIFT= 0.0219 3 14.5508 0.2366 SHIFT= -0.0592 8 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.293234D-01 -0.166296D-01 0.811624D-03 CC = -0.166296D-01 0.975189D-02 -0.553139D-03 CC = 0.811624D-03 -0.553139D-03 0.703226D-04 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.633011D-05 DE = -0.199986D-03 CK= -0.428315D-05 DE = 0.499790D-04 CK= 0.274027D-05 DE = 0.172163D-04 BC(INVERT) = 0.192032D+04 0.364277D+04 0.648970D+04 BC(INVERT) = 0.364277D+04 0.709531D+04 0.137670D+05 BC(INVERT) = 0.648970D+04 0.137670D+05 0.476071D+05 CORRELATION MATRIX 0.100000D+01 0.986866D+00 0.100000D+01 0.678737D+00 0.749062D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.2011D-03 1 6.4339 0.0526 SHIFT= -0.0100 2 10.9829 0.1012 SHIFT= -0.0157 3 14.5812 0.2621 SHIFT= 0.0304 9 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.295282D-01 -0.167905D-01 0.863341D-03 CC = -0.167905D-01 0.986809D-02 -0.588082D-03 CC = 0.863341D-03 -0.588082D-03 0.783240D-04 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.932132D-06 DE = -0.203152D-03 CK= 0.431568D-05 DE = 0.496592D-04 CK= -0.196303D-05 DE = 0.184651D-04 BC(INVERT) = 0.190863D+04 0.360832D+04 0.605410D+04 BC(INVERT) = 0.360832D+04 0.700500D+04 0.128224D+05 BC(INVERT) = 0.605410D+04 0.128224D+05 0.423099D+05 CORRELATION MATRIX 0.100000D+01 0.986823D+00 0.100000D+01 0.673701D+00 0.744810D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.2011D-03 1 6.4394 0.0525 SHIFT= 0.0055 2 10.9914 0.1005 SHIFT= 0.0084 3 14.5591 0.2471 SHIFT= -0.0221 10 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.294050D-01 -0.166905D-01 0.829546D-03 CC = -0.166905D-01 0.979436D-02 -0.565076D-03 CC = 0.829546D-03 -0.565076D-03 0.729551D-04 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.162906D-05 DE = -0.201201D-03 CK= -0.204131D-05 DE = 0.498946D-04 CK= 0.110110D-05 DE = 0.176493D-04 BC(INVERT) = 0.191564D+04 0.362976D+04 0.633241D+04 BC(INVERT) = 0.362976D+04 0.706228D+04 0.134284D+05 BC(INVERT) = 0.633241D+04 0.134284D+05 0.457136D+05 CORRELATION MATRIX 0.100000D+01 0.986845D+00 0.100000D+01 0.676690D+00 0.747359D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.2011D-03 1 6.4358 0.0526 SHIFT= -0.0036 2 10.9858 0.1009 SHIFT= -0.0055 3 14.5717 0.2568 SHIFT= 0.0126 11 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.294817D-01 -0.167517D-01 0.849772D-03 CC = -0.167517D-01 0.983910D-02 -0.578791D-03 CC = 0.849772D-03 -0.578791D-03 0.761134D-04 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.570323D-06 DE = -0.202398D-03 CK= 0.151186D-05 DE = 0.497613D-04 CK= -0.718625D-06 DE = 0.181364D-04 BC(INVERT) = 0.191118D+04 0.361647D+04 0.616334D+04 BC(INVERT) = 0.361647D+04 0.702725D+04 0.130611D+05 BC(INVERT) = 0.616334D+04 0.130611D+05 0.436484D+05 CORRELATION MATRIX 0.100000D+01 0.986829D+00 0.100000D+01 0.674810D+00 0.745769D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.2011D-03 1 6.4380 0.0525 SHIFT= 0.0021 2 10.9891 0.1007 SHIFT= 0.0033 3 14.5636 0.2509 SHIFT= -0.0081 12 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.294349D-01 -0.167140D-01 0.837117D-03 CC = -0.167140D-01 0.981137D-02 -0.570196D-03 CC = 0.837117D-03 -0.570196D-03 0.741207D-04 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.511268D-06 DE = -0.201659D-03 CK= -0.839764D-06 DE = 0.498478D-04 CK= 0.427587D-06 DE = 0.178309D-04 BC(INVERT) = 0.191396D+04 0.362480D+04 0.626866D+04 BC(INVERT) = 0.362480D+04 0.704925D+04 0.132901D+05 BC(INVERT) = 0.626866D+04 0.132901D+05 0.449315D+05 CORRELATION MATRIX 0.100000D+01 0.986839D+00 0.100000D+01 0.675979D+00 0.746760D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.2011D-03 1 6.4366 0.0525 SHIFT= -0.0013 2 10.9870 0.1008 SHIFT= -0.0021 3 14.5684 0.2546 SHIFT= 0.0048 13 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.294639D-01 -0.167372D-01 0.844824D-03 CC = -0.167372D-01 0.982838D-02 -0.575419D-03 CC = 0.844824D-03 -0.575419D-03 0.753251D-04 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.254174D-06 DE = -0.202115D-03 CK= 0.552825D-06 DE = 0.497963D-04 CK= -0.269443D-06 DE = 0.180170D-04 BC(INVERT) = 0.191215D+04 0.361951D+04 0.620386D+04 BC(INVERT) = 0.361951D+04 0.703544D+04 0.131494D+05 BC(INVERT) = 0.620386D+04 0.131494D+05 0.441457D+05 CORRELATION MATRIX 0.100000D+01 0.986832D+00 0.100000D+01 0.675238D+00 0.746135D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.2011D-03 1 6.4374 0.0525 SHIFT= 0.0008 2 10.9883 0.1007 SHIFT= 0.0013 3 14.5654 0.2524 SHIFT= -0.0030 14 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.294461D-01 -0.167229D-01 0.840024D-03 CC = -0.167229D-01 0.981785D-02 -0.572159D-03 CC = 0.840024D-03 -0.572159D-03 0.745698D-04 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.179606D-06 DE = -0.201834D-03 CK= -0.327634D-06 DE = 0.498288D-04 CK= 0.163941D-06 DE = 0.179014D-04 BC(INVERT) = 0.191315D+04 0.362255D+04 0.624361D+04 BC(INVERT) = 0.362255D+04 0.704355D+04 0.132359D+05 BC(INVERT) = 0.624361D+04 0.132359D+05 0.446328D+05 CORRELATION MATRIX 0.100000D+01 0.986835D+00 0.100000D+01 0.675670D+00 0.746502D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.2011D-03 1 6.4369 0.0525 SHIFT= -0.0005 2 10.9875 0.1008 SHIFT= -0.0008 3 14.5673 0.2537 SHIFT= 0.0019 15 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.294571D-01 -0.167317D-01 0.842972D-03 CC = -0.167317D-01 0.982433D-02 -0.574160D-03 CC = 0.842972D-03 -0.574160D-03 0.750326D-04 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.101940D-06 DE = -0.202007D-03 CK= 0.207113D-06 DE = 0.498090D-04 CK= -0.101946D-06 DE = 0.179724D-04 BC(INVERT) = 0.191253D+04 0.362067D+04 0.621915D+04 BC(INVERT) = 0.362067D+04 0.703855D+04 0.131827D+05 BC(INVERT) = 0.621915D+04 0.131827D+05 0.443331D+05 CORRELATION MATRIX 0.100000D+01 0.986833D+00 0.100000D+01 0.675403D+00 0.746275D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.2011D-03 1 6.4372 0.0525 SHIFT= 0.0003 2 10.9880 0.1008 SHIFT= 0.0005 3 14.5661 0.2529 SHIFT= -0.0012 16 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 16 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 20 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 0.4394 0.4427 0.4773 0.5414 0.6245 0.7159 0.8056 0.8969 1.0004 1.0995 1.1807 1.2175 1.1602 1.0367 0.8857 0.6840 0.4320 0.2235 0.1032 0.0451 0.0189 0.0078 0.0031 0.0011 0.0003 0.0000 0.0000 0.0000 2 0.4499 0.4574 0.4947 0.5592 0.6407 0.7290 0.8140 0.9000 0.9983 1.0909 1.1642 1.1941 1.1306 1.0036 0.8552 0.6592 0.4138 0.2117 0.0964 0.0416 0.0173 0.0070 0.0027 0.0009 0.0001 0.0000 0.0000 0.0000 3 0.4633 0.4740 0.5126 0.5763 0.6553 0.7399 0.8197 0.9008 0.9944 1.0813 1.1478 1.1716 1.1024 0.9719 0.8282 0.6383 0.3972 0.1992 0.0889 0.0379 0.0157 0.0065 0.0026 0.0009 0.0002 0.0000 0.0000 0.0000 4 0.4725 0.4875 0.5292 0.5935 0.6712 0.7529 0.8279 0.9035 0.9914 1.0711 1.1299 1.1453 1.0708 0.9365 0.7956 0.6112 0.3779 0.1873 0.0824 0.0347 0.0141 0.0057 0.0021 0.0005 0.0000 0.0000 0.0000 0.0000 5 0.4829 0.5016 0.5453 0.6098 0.6858 0.7644 0.8347 0.9053 0.9878 1.0613 1.1134 1.1223 1.0416 0.9048 0.7663 0.5878 0.3610 0.1765 0.0765 0.0318 0.0130 0.0052 0.0019 0.0006 0.0000 0.0000 0.0000 0.0000 6 0.4949 0.5209 0.5695 0.6361 0.7105 0.7855 0.8485 0.9105 0.9839 1.0462 1.0871 1.0835 0.9922 0.8525 0.7153 0.5452 0.3317 0.1597 0.0680 0.0280 0.0114 0.0046 0.0017 0.0006 0.0000 0.0000 0.0000 0.0000 7 0.5049 0.5376 0.5914 0.6601 0.7338 0.8049 0.8614 0.9150 0.9795 1.0309 1.0602 1.0445 0.9446 0.8030 0.6665 0.5043 0.3043 0.1446 0.0610 0.0251 0.0104 0.0045 0.0020 0.0010 0.0005 0.0003 0.0001 0.0000 8 0.5115 0.5508 0.6096 0.6807 0.7538 0.8217 0.8721 0.9177 0.9733 1.0144 1.0318 1.0045 0.8986 0.7546 0.6188 0.4638 0.2778 0.1306 0.0545 0.0220 0.0088 0.0034 0.0012 0.0003 0.0000 0.0000 0.0000 0.0000 9 0.5166 0.5617 0.6254 0.6991 0.7722 0.8372 0.8818 0.9203 0.9674 0.9991 1.0053 0.9677 0.8568 0.7110 0.5756 0.4273 0.2546 0.1194 0.0499 0.0203 0.0083 0.0033 0.0013 0.0004 0.0000 0.0000 0.0000 0.0000 10 0.5197 0.5701 0.6389 0.7153 0.7887 0.8516 0.8911 0.9232 0.9624 0.9859 0.9822 0.9345 0.8198 0.6722 0.5365 0.3938 0.2337 0.1099 0.0464 0.0191 0.0079 0.0033 0.0013 0.0005 0.0001 0.0000 0.0000 0.0000 11 0.5209 0.5769 0.6504 0.7300 0.8038 0.8646 0.8993 0.9253 0.9569 0.9723 0.9590 0.9018 0.7833 0.6343 0.4985 0.3611 0.2136 0.1009 0.0431 0.0181 0.0076 0.0032 0.0014 0.0006 0.0003 0.0001 0.0000 0.0000 12 0.5219 0.5835 0.6622 0.7449 0.8196 0.8788 0.9092 0.9296 0.9538 0.9611 0.9382 0.8721 0.7487 0.5983 0.4613 0.3288 0.1936 0.0922 0.0399 0.0169 0.0072 0.0030 0.0013 0.0005 0.0002 0.0000 0.0000 0.0000 13 0.5226 0.5901 0.6741 0.7604 0.8363 0.8936 0.9201 0.9346 0.9510 0.9501 0.9170 0.8422 0.7134 0.5614 0.4231 0.2954 0.1729 0.0830 0.0364 0.0157 0.0067 0.0029 0.0012 0.0005 0.0001 0.0000 0.0000 0.0000 14 0.5232 0.5961 0.6852 0.7748 0.8518 0.9078 0.9314 0.9403 0.9498 0.9416 0.8996 0.8160 0.6821 0.5286 0.3890 0.2655 0.1542 0.0745 0.0331 0.0144 0.0064 0.0027 0.0012 0.0005 0.0002 0.0000 0.0000 0.0000 15 0.5244 0.6040 0.6995 0.7936 0.8722 0.9271 0.9475 0.9496 0.9510 0.9341 0.8816 0.7864 0.6463 0.4902 0.3488 0.2298 0.1316 0.0642 0.0290 0.0129 0.0059 0.0027 0.0014 0.0008 0.0005 0.0004 0.0002 0.0001 16 0.5269 0.6135 0.7150 0.8137 0.8941 0.9491 0.9655 0.9613 0.9550 0.9292 0.8665 0.7593 0.6127 0.4539 0.3109 0.1963 0.1105 0.0548 0.0257 0.0122 0.0063 0.0036 0.0024 0.0011 0.0016 0.0007 0.0005 0.0004 17 0.5273 0.6184 0.7244 0.8260 0.9077 0.9629 0.9766 0.9682 0.9568 0.9252 0.8555 0.7401 0.5891 0.4283 0.2841 0.1727 0.0948 0.0469 0.0218 0.0100 0.0049 0.0024 0.0014 0.0009 0.0006 0.0004 0.0002 0.0001 18 0.5277 0.6211 0.7290 0.8319 0.9143 0.9696 0.9820 0.9716 0.9576 0.9231 0.8503 0.7313 0.5784 0.4169 0.2723 0.1622 0.0881 0.0438 0.0205 0.0097 0.0048 0.0025 0.0015 0.0010 0.0007 0.0006 0.0004 0.0002 19 0.5277 0.6221 0.7309 0.8347 0.9173 0.9725 0.9843 0.9726 0.9573 0.9213 0.8469 0.7260 0.5721 0.4104 0.2658 0.1566 0.0846 0.0423 0.0201 0.0097 0.0050 0.0027 0.0017 0.0011 0.0009 0.0008 0.0006 0.0004 20 0.5245 0.6187 0.7273 0.8307 0.9134 0.9682 0.9796 0.9676 0.9517 0.9153 0.8407 0.7196 0.5664 0.4059 0.2623 0.1541 0.0835 0.0424 0.0207 0.0104 0.0057 0.0036 0.0026 0.0020 0.0017 0.0015 0.0014 0.0012 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 20 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 -0.0003 -0.0005 -0.0005 -0.0007 -0.0007 -0.0012 -0.0012 -0.0009 -0.0009 -0.0004 -0.0011 -0.0001 0.0009 0.0002 0.0009 0.0009 0.0006 0.0003 0.0000 -0.0001 -0.0001 -0.0001 -0.0001 -0.0002 -0.0001 -0.0001 -0.0001 0.0000 2 0.0013 0.0009 0.0004 -0.0001 -0.0006 -0.0009 -0.0012 -0.0010 -0.0009 -0.0005 -0.0003 0.0001 0.0004 0.0000 0.0011 0.0013 0.0004 -0.0004 -0.0004 -0.0002 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 3 -0.0009 -0.0004 0.0001 0.0006 0.0009 0.0012 0.0013 0.0011 0.0007 0.0000 0.0001 -0.0009 -0.0015 -0.0015 -0.0023 -0.0024 -0.0012 -0.0001 0.0002 0.0001 0.0000 -0.0001 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 4 0.0003 0.0005 0.0004 0.0006 0.0007 0.0010 0.0011 0.0010 0.0010 0.0009 0.0016 0.0015 -0.0001 0.0009 -0.0002 -0.0001 0.0000 0.0002 0.0003 0.0002 0.0003 0.0002 0.0002 0.0003 0.0002 0.0001 0.0000 0.0000 5 -0.0008 -0.0002 0.0003 0.0009 0.0013 0.0020 0.0021 0.0017 0.0017 0.0010 0.0013 0.0002 -0.0011 -0.0001 -0.0015 -0.0017 -0.0010 -0.0001 0.0002 0.0002 0.0001 0.0002 0.0002 0.0001 0.0001 0.0001 0.0001 0.0000 6 0.0000 -0.0002 -0.0001 -0.0003 0.0000 0.0000 0.0002 0.0001 0.0003 0.0003 0.0000 -0.0003 0.0004 0.0007 0.0006 0.0005 0.0003 0.0000 0.0001 0.0000 0.0000 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0000 7 -0.0001 -0.0005 -0.0008 -0.0011 -0.0013 -0.0013 -0.0014 -0.0013 -0.0011 -0.0007 -0.0010 -0.0007 0.0009 0.0002 0.0011 0.0011 0.0006 0.0000 -0.0002 -0.0003 -0.0004 -0.0004 -0.0004 -0.0004 -0.0004 -0.0002 -0.0001 0.0000 8 0.0004 -0.0001 -0.0004 -0.0008 -0.0010 -0.0012 -0.0015 -0.0010 -0.0009 -0.0003 -0.0002 0.0005 0.0016 0.0010 0.0020 0.0021 0.0013 0.0007 0.0003 0.0002 0.0002 0.0003 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 9 0.0001 -0.0001 -0.0001 -0.0002 -0.0005 -0.0007 -0.0010 -0.0008 -0.0008 -0.0004 -0.0003 0.0000 0.0004 -0.0001 0.0004 0.0005 0.0003 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 10 -0.0002 0.0003 0.0003 0.0005 0.0003 -0.0003 -0.0005 -0.0006 -0.0010 -0.0013 -0.0018 -0.0015 -0.0022 -0.0024 -0.0021 -0.0018 -0.0011 -0.0007 -0.0004 -0.0002 -0.0001 -0.0001 -0.0001 -0.0001 0.0000 0.0000 -0.0001 -0.0001 11 0.0003 0.0006 0.0010 0.0010 0.0011 0.0007 0.0009 0.0008 0.0004 -0.0001 -0.0007 -0.0002 -0.0016 -0.0016 -0.0021 -0.0020 -0.0013 -0.0007 -0.0004 -0.0003 -0.0002 -0.0002 -0.0002 -0.0002 -0.0002 -0.0001 -0.0001 -0.0001 12 0.0002 0.0001 0.0000 0.0000 0.0000 -0.0003 0.0004 0.0004 0.0005 0.0007 0.0008 0.0015 0.0009 0.0011 0.0007 0.0005 0.0003 0.0000 -0.0001 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0001 13 0.0002 0.0001 0.0002 0.0002 0.0002 0.0005 0.0010 0.0008 0.0011 0.0012 0.0016 0.0010 0.0011 0.0013 0.0009 0.0006 0.0004 0.0002 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 14 0.0002 0.0001 0.0000 0.0002 0.0003 0.0009 0.0009 0.0010 0.0014 0.0015 0.0021 0.0013 0.0019 0.0019 0.0016 0.0013 0.0009 0.0006 0.0004 0.0003 0.0002 0.0002 0.0002 0.0001 0.0002 0.0001 0.0001 0.0001 15 0.0000 0.0001 0.0001 0.0002 0.0004 0.0013 0.0005 0.0005 0.0005 0.0001 0.0001 -0.0008 -0.0004 -0.0001 -0.0002 0.0000 0.0001 0.0003 0.0004 0.0003 0.0002 0.0002 0.0002 0.0000 0.0001 -0.0001 0.0000 0.0001 16 -0.0013 -0.0013 -0.0010 -0.0010 -0.0009 -0.0006 -0.0012 -0.0014 -0.0018 -0.0022 -0.0025 -0.0031 -0.0028 -0.0024 -0.0023 -0.0018 -0.0013 -0.0008 -0.0006 -0.0005 -0.0006 -0.0007 -0.0007 -0.0001 -0.0008 -0.0001 -0.0001 -0.0001 17 -0.0008 -0.0010 -0.0012 -0.0014 -0.0014 -0.0016 -0.0017 -0.0018 -0.0020 -0.0021 -0.0019 -0.0015 -0.0010 -0.0005 0.0000 0.0001 0.0004 0.0005 0.0005 0.0006 0.0005 0.0005 0.0004 0.0003 0.0004 0.0004 0.0004 0.0003 18 -0.0008 -0.0013 -0.0018 -0.0020 -0.0022 -0.0026 -0.0024 -0.0022 -0.0020 -0.0015 -0.0011 -0.0003 0.0001 0.0005 0.0010 0.0011 0.0009 0.0007 0.0006 0.0004 0.0004 0.0004 0.0004 0.0003 0.0004 0.0002 0.0003 0.0003 19 -0.0005 -0.0009 -0.0011 -0.0015 -0.0016 -0.0019 -0.0016 -0.0013 -0.0011 -0.0007 -0.0005 0.0002 0.0004 0.0005 0.0008 0.0008 0.0006 0.0003 0.0002 0.0001 0.0001 0.0002 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 20 0.0029 0.0036 0.0043 0.0049 0.0050 0.0050 0.0052 0.0051 0.0049 0.0046 0.0038 0.0032 0.0019 0.0004 -0.0005 -0.0010 -0.0011 -0.0011 -0.0010 -0.0008 -0.0006 -0.0007 -0.0006 -0.0007 -0.0005 -0.0006 -0.0007 -0.0007 ***************************************************************************************************************************** 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 -2.06045D-04 4.74276D-04 6.43122D-04 4.13606D-07 -7.42776D-01 2.18362D+00 1.03401D-05 9.17817D-04 2 -2.08659D-05 4.57768D-04 6.67395D-04 4.45416D-07 3.03119D-01 2.55363D+00 1.11354D-05 9.62087D-04 3 -1.77472D-04 6.35206D-04 9.93140D-04 9.86327D-07 -1.15753D+00 3.26682D+00 2.46582D-05 1.44540D-03 4 4.60280D-04 4.90457D-04 7.01869D-04 4.92621D-07 1.59719D+00 2.82607D+00 1.23155D-05 1.03274D-03 5 2.62866D-04 7.24943D-04 1.05020D-03 1.10292D-06 7.41142D-01 2.46963D+00 2.75729D-05 1.55993D-03 6 1.14792D-04 1.81683D-04 2.74643D-04 7.54289D-08 1.62374D+00 3.77463D+00 1.88572D-06 4.14124D-04 7 -3.62964D-04 6.48058D-04 8.27712D-04 6.85107D-07 -7.85972D-01 1.84094D+00 1.71277D-05 1.26604D-03 8 1.38391D-04 6.64757D-04 9.46254D-04 8.95396D-07 8.29585D-01 2.84528D+00 2.23849D-05 1.46931D-03 9 -1.12254D-04 2.60361D-04 4.09680D-04 1.67838D-07 -1.38048D+00 3.38825D+00 4.19595D-06 6.44524D-04 10 -6.16248D-04 7.18563D-04 1.09482D-03 1.19864D-06 -1.67438D+00 3.09034D+00 2.99660D-05 1.74147D-03 11 -1.97192D-04 6.80588D-04 9.54705D-04 9.11462D-07 -1.10146D+00 2.83441D+00 2.27866D-05 1.53543D-03 12 2.54899D-04 3.14682D-04 5.22638D-04 2.73151D-07 1.92672D+00 4.29626D+00 6.82877D-06 8.47714D-04 13 4.76740D-04 4.77344D-04 7.07829D-04 5.01021D-07 1.59697D+00 2.76542D+00 1.25255D-05 1.15693D-03 14 7.11908D-04 7.11908D-04 1.02127D-03 1.04300D-06 1.54029D+00 2.56489D+00 2.60750D-05 1.67794D-03 15 1.54707D-04 2.70442D-04 4.07796D-04 1.66297D-07 1.30829D+00 5.29460D+00 4.15743D-06 6.72005D-04 16 -1.21743D-03 1.21743D-03 1.56806D-03 2.45882D-06 -1.38386D+00 2.12246D+00 6.14704D-05 2.58216D-03 17 -5.27294D-04 9.05582D-04 1.16208D-03 1.35044D-06 -1.30797D+00 2.00710D+00 3.37610D-05 1.91422D-03 18 -4.40656D-04 1.01148D-03 1.34082D-03 1.79781D-06 -1.29842D+00 2.26945D+00 4.49452D-05 2.20811D-03 19 -2.70672D-04 6.34406D-04 8.75343D-04 7.66226D-07 -1.37489D+00 2.62863D+00 1.91556D-05 1.44231D-03 20 1.57451D-03 2.33235D-03 3.15378D-03 9.94634D-06 1.39091D+00 2.08397D+00 2.48659D-04 5.22732D-03 ***************************************************************************************************************************** 560 2.61240D-12 6.90614D-04 1.20107D-03 1.44258D-06 1.03664D+00 6.83798D+00 6.41946D-04 1.73575D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 1.2441E-09 0.0000E-01 2.5400E-04 0.0000E-01 SOLN. 2 2.5493E-09 0.0000E-01 2.3053E-04 0.0000E-01 SOLN. 3 4.5046E-09 0.0000E-01 2.0787E-04 0.0000E-01 SOLN. 4 7.4363E-09 0.0000E-01 1.8613E-04 0.0000E-01 SOLN. 5 1.1841E-08 0.0000E-01 1.6541E-04 0.0000E-01 SOLN. 6 2.3980E-08 0.0000E-01 1.3472E-04 0.0000E-01 SOLN. 7 4.7465E-08 0.0000E-01 1.0744E-04 0.0000E-01 SOLN. 8 9.2468E-08 0.0000E-01 8.4042E-05 0.0000E-01 SOLN. 9 1.7783E-07 0.0000E-01 6.4556E-05 0.0000E-01 SOLN. 10 3.3396E-07 0.0000E-01 4.8984E-05 0.0000E-01 SOLN. 11 6.0726E-07 0.0000E-01 3.6915E-05 0.0000E-01 SOLN. 12 1.0639E-06 0.0000E-01 2.7748E-05 0.0000E-01 SOLN. 13 2.0330E-06 0.0000E-01 1.9417E-05 0.0000E-01 SOLN. 14 3.6977E-06 0.0000E-01 1.3553E-05 0.0000E-01 SOLN. 15 8.4546E-06 0.0000E-01 7.8043E-06 0.0000E-01 SOLN. 16 2.2577E-05 0.0000E-01 3.6927E-06 0.0000E-01 SOLN. 17 5.6111E-05 0.0000E-01 1.6917E-06 0.0000E-01 SOLN. 18 1.0921E-04 0.0000E-01 9.1712E-07 0.0000E-01 SOLN. 19 2.2569E-04 0.0000E-01 4.5864E-07 0.0000E-01 SOLN. 20 7.2765E-04 0.0000E-01 1.4556E-07 0.0000E-01 NSPECIES 1 2 3 SOLN. 1 8.6478E-07 7.8074E-06 7.5066E-06 SOLN. 2 1.6083E-06 1.3179E-05 1.1500E-05 SOLN. 3 2.5626E-06 1.8934E-05 1.4899E-05 SOLN. 4 3.7878E-06 2.5059E-05 1.7656E-05 SOLN. 5 5.3603E-06 3.1515E-05 1.9733E-05 SOLN. 6 8.8412E-06 4.2335E-05 2.1589E-05 SOLN. 7 1.3956E-05 5.3293E-05 2.1674E-05 SOLN. 8 2.1267E-05 6.3530E-05 2.0210E-05 SOLN. 9 3.1417E-05 7.2089E-05 1.7616E-05 SOLN. 10 4.4768E-05 7.7945E-05 1.4453E-05 SOLN. 11 6.1349E-05 8.0496E-05 1.1248E-05 SOLN. 12 8.0789E-05 7.9678E-05 8.3689E-06 SOLN. 13 1.0803E-04 7.4557E-05 5.4798E-06 SOLN. 14 1.3715E-04 6.6066E-05 3.3893E-06 SOLN. 15 1.8057E-04 5.0091E-05 1.4798E-06 SOLN. 16 2.2816E-04 2.9947E-05 4.1860E-07 SOLN. 17 2.5977E-04 1.5619E-05 1.0002E-07 SOLN. 18 2.7412E-04 8.9357E-06 3.1022E-08 SOLN. 19 2.8328E-04 4.6180E-06 8.0174E-09 SOLN. 20 2.8985E-04 1.4996E-06 8.2624E-10 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES CD(1)PARA(1) HEADING 2#REFERS TO THE SPECIES CD(1)PARA(2) HEADING 3#REFERS TO THE SPECIES CD(1)PARA(3) HEADING 4#REFERS TO THE SPECIES PARA WAVELENGTH 1 2 3 4 380.00 9.0919D+03 1.8035D+04 3.1694D+04 7.2091D+03 390.00 1.0736D+04 2.0114D+04 3.3346D+04 7.1520D+03 400.00 1.2626D+04 2.2779D+04 3.5348D+04 7.6926D+03 410.00 1.4423D+04 2.5556D+04 3.7806D+04 8.8001D+03 420.00 1.5851D+04 2.8042D+04 4.0515D+04 1.0289D+04 430.00 1.6797D+04 2.9906D+04 4.3707D+04 1.1943D+04 440.00 1.6993D+04 3.0838D+04 4.6080D+04 1.3627D+04 450.00 1.6777D+04 3.1486D+04 4.8591D+04 1.5354D+04 460.00 1.6492D+04 3.2241D+04 5.2454D+04 1.7277D+04 470.00 1.5852D+04 3.2433D+04 5.5046D+04 1.9177D+04 480.00 1.4541D+04 3.1565D+04 5.6979D+04 2.0751D+04 490.00 1.2432D+04 2.9374D+04 5.5872D+04 2.1609D+04 500.00 9.7601D+03 2.5254D+04 4.8637D+04 2.0840D+04 510.00 6.9650D+03 2.0200D+04 3.9836D+04 1.8797D+04 520.00 4.4732D+03 1.5489D+04 3.4749D+04 1.6110D+04 530.00 2.6048D+03 1.1034D+04 2.7165D+04 1.2467D+04 540.00 1.3978D+03 6.5737D+03 1.4492D+04 7.9665D+03 550.00 7.0068D+02 3.1892D+03 4.5153D+03 4.2158D+03 560.00 3.3458D+02 1.4313D+03 5.6503D+02 1.9900D+03 570.00 1.6308D+02 6.1692D+02 -2.1868D+02 8.8141D+02 580.00 8.6632D+01 2.5404D+02 -1.7550D+02 3.7057D+02 590.00 5.0126D+01 9.0580D+01 -5.2837D+01 1.5122D+02 600.00 3.3922D+01 2.5345D+01 -7.5827D+00 5.8575D+01 610.00 2.3205D+01 -4.6850D+00 4.1501D+01 1.7714D+01 620.00 2.0429D+01 -1.4277D+01 3.2749D+01 2.4958D+00 630.00 1.6314D+01 -2.6740D+01 9.5389D+01 -3.8376D+00 640.00 1.2978D+01 -2.3536D+01 7.5107D+01 -2.9015D+00 650.00 9.5706D+00 -1.7832D+01 5.3304D+01 -2.0208D+00 1Titrace PARA-CAPAZOXU Cd-solí Jindøich Èapek STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 3 4 380.00 1.7447D+00 8.9510D+00 4.7909D+01 3.6230D+00 390.00 2.0145D+00 1.0335D+01 5.5317D+01 4.1833D+00 400.00 2.3769D+00 1.2194D+01 6.5268D+01 4.9358D+00 410.00 2.7863D+00 1.4295D+01 7.6511D+01 5.7860D+00 420.00 2.9355D+00 1.5060D+01 8.0608D+01 6.0959D+00 430.00 3.2859D+00 1.6858D+01 9.0231D+01 6.8236D+00 440.00 3.4242D+00 1.7568D+01 9.4028D+01 7.1108D+00 450.00 3.1799D+00 1.6314D+01 8.7318D+01 6.6033D+00 460.00 3.1398D+00 1.6108D+01 8.6217D+01 6.5201D+00 470.00 2.9162D+00 1.4961D+01 8.0078D+01 6.0558D+00 480.00 2.9612D+00 1.5192D+01 8.1313D+01 6.1492D+00 490.00 2.6152D+00 1.3417D+01 7.1813D+01 5.4308D+00 500.00 2.5924D+00 1.3300D+01 7.1187D+01 5.3834D+00 510.00 2.3041D+00 1.1821D+01 6.3269D+01 4.7846D+00 520.00 2.6740D+00 1.3719D+01 7.3427D+01 5.5528D+00 530.00 2.5567D+00 1.3117D+01 7.0206D+01 5.3093D+00 540.00 1.6473D+00 8.4512D+00 4.5233D+01 3.4207D+00 550.00 9.8575D-01 5.0573D+00 2.7068D+01 2.0470D+00 560.00 7.9803D-01 4.0942D+00 2.1914D+01 1.6572D+00 570.00 6.6650D-01 3.4194D+00 1.8302D+01 1.3841D+00 580.00 5.7227D-01 2.9360D+00 1.5714D+01 1.1884D+00 590.00 6.1384D-01 3.1492D+00 1.6856D+01 1.2747D+00 600.00 5.8579D-01 3.0053D+00 1.6086D+01 1.2164D+00 610.00 4.6023D-01 2.3612D+00 1.2638D+01 9.5571D-01 620.00 5.6451D-01 2.8962D+00 1.5501D+01 1.1723D+00 630.00 3.6264D-01 1.8605D+00 9.9580D+00 7.5306D-01 640.00 3.8090D-01 1.9542D+00 1.0459D+01 7.9098D-01 650.00 3.6801D-01 1.8880D+00 1.0105D+01 7.6420D-01 1Titrace PARA-CAPAZOXU Cd-solí Jindøich Èapek THE PRINTER#PLOTS BELOW USE VARIOUS CHARACTERS TO SPECIFY THE FOLLOWING#- CHARACTER E IS USED TO REPRESENT THE OBSERVED ABSORBANCES CHARACTER T IS USED TO REPRESENT THE CALCULATED ABSORBANCES CHARACTER S IS USED TO INDICATE THAT A(OBS.) EQUALS A(CALC.) CHARACTER M IS USED TO REPRESENT THE SPECIES CD CHARACTER L IS USED TO REPRESENT THE SPECIES PARA CHARACTER 1 IS USED TO REPRESENT THE SPECIES CD(1)PARA(1) CHARACTER 2 IS USED TO REPRESENT THE SPECIES CD(1)PARA(2) CHARACTER 3 IS USED TO REPRESENT THE SPECIES CD(1)PARA(3) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 380.00 * 23 L S *-2.9558D-04 390.00 * 23 L S *-5.1668D-04 400.00 * 23 L TE *-5.0632D-04 410.00 * 2 3 L S *-6.5452D-04 420.00 * 23 L S *-7.4819D-04 430.00 * 23 + + + + L + S + + + + *-1.1844D-03 440.00 * 2 3 L TE *-1.1933D-03 450.00 * 2 3 L S *-9.2900D-04 460.00 * 2 3 L S *-8.6858D-04 470.00 * 2 3 L S *-3.9293D-04 480.00 * 2 3 L S *-1.0974D-03 490.00 * 2 3 L S *-1.4692D-04 500.00 * 2 3 L S * 8.9826D-04 510.00 * 2 3 L S * 2.4893D-04 520.00 *2 3 L ET * 8.7832D-04 530.00 *23 + + + + L + + + + + * 8.5345D-04 540.00 *3 L S * 5.9349D-04 550.00 * LS * 2.8278D-04 560.00 * S *-1.1495D-05 570.00 * S *-1.1552D-04 580.00 *S *-1.1663D-04 590.00 * *-1.2492D-04 600.00 * *-1.2042D-04 610.00 * *-1.5072D-04 620.00 * *-1.4438D-04 630.00 * + + + + + + + + + *-8.9768D-05 640.00 * *-6.8450D-05 650.00 * *-4.8332D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 6.4312D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 380.000 0.000 0.000 82.568 0.000 0.355 6.349 10.728 390.000 0.000 0.000 81.344 0.000 0.416 7.032 11.209 400.000 0.000 0.000 81.142 0.000 0.453 7.386 11.019 410.000 0.000 0.000 81.846 0.000 0.457 7.306 10.392 420.000 0.000 0.000 82.961 0.000 0.435 6.950 9.654 430.000 0.000 0.000 84.040 0.000 0.402 6.468 9.089 440.000 0.000 0.000 85.198 0.000 0.362 5.926 8.514 450.000 0.000 0.000 86.186 0.000 0.321 5.432 8.061 460.000 0.000 0.000 86.931 0.000 0.283 4.986 7.800 470.000 0.000 0.000 87.748 0.000 0.247 4.562 7.444 480.000 0.000 0.000 88.473 0.000 0.211 4.137 7.179 490.000 0.000 0.000 89.273 0.000 0.175 3.730 6.822 500.000 0.000 0.000 90.268 0.000 0.144 3.362 6.226 510.000 0.000 0.000 91.164 0.000 0.115 3.011 5.710 520.000 0.000 0.000 91.387 0.000 0.086 2.701 5.826 530.000 0.000 0.000 91.549 0.000 0.065 2.491 5.896 540.000 0.000 0.000 92.616 0.000 0.055 2.349 4.979 550.000 0.000 0.000 94.744 0.000 0.054 2.203 2.999 560.000 0.000 0.000 96.986 0.000 0.056 2.144 0.814 570.000 0.000 0.000 98.540 0.000 0.062 2.120 -0.723 580.000 0.000 0.000 99.219 0.000 0.079 2.091 -1.389 590.000 0.000 0.000 99.087 0.000 0.112 1.824 -1.023 600.000 0.000 0.000 98.868 0.000 0.195 1.315 -0.378 610.000 0.000 0.000 93.846 0.000 0.419 -0.763 6.498 620.000 0.000 0.000 80.657 0.000 2.248 -14.182 31.278 630.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 640.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 650.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 380.00 * 2 3 L ET * 1.2886D-03 390.00 * 2 3 L S * 8.9233D-04 400.00 * 23 L S * 3.8688D-04 410.00 * 2 3 L TE *-1.4608D-04 420.00 * 23 L S *-5.6248D-04 430.00 * 2 3 + + + L+ + S + + + + *-9.3856D-04 440.00 * 2 3 L S *-1.1751D-03 450.00 * 2 3 L TE *-9.9420D-04 460.00 * 2 3 L S *-8.5277D-04 470.00 * 2 3 L S *-5.4363D-04 480.00 * 2 3 L S *-2.5209D-04 490.00 * 2 3 L S * 9.5966D-05 500.00 * 2 3 L S * 4.1826D-04 510.00 * 2 3 L S * 1.8516D-05 520.00 * 2 3 L S * 1.1309D-03 530.00 * 2 3 + + + +L S + + + + + * 1.3262D-03 540.00 *23 L S * 4.3352D-04 550.00 * LS *-4.4072D-04 560.00 * LS *-4.3967D-04 570.00 * LS *-2.0386D-04 580.00 *S *-9.4357D-05 590.00 * * 3.4369D-05 600.00 * * 3.3356D-05 610.00 * *-1.7757D-06 620.00 * * 5.7746D-05 630.00 * + + + + + + + + + *-2.2544D-05 640.00 * *-1.8697D-05 650.00 * *-1.4346D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 6.6739D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 380.000 0.000 0.000 72.933 0.000 0.642 10.430 15.996 390.000 0.000 0.000 71.233 0.000 0.746 11.452 16.569 400.000 0.000 0.000 70.924 0.000 0.812 12.006 16.258 410.000 0.000 0.000 71.851 0.000 0.822 11.928 15.399 420.000 0.000 0.000 73.369 0.000 0.789 11.431 14.412 430.000 0.000 0.000 74.877 0.000 0.735 10.718 13.670 440.000 0.000 0.000 76.525 0.000 0.666 9.900 12.909 450.000 0.000 0.000 77.959 0.000 0.594 9.139 12.307 460.000 0.000 0.000 79.064 0.000 0.527 8.434 11.975 470.000 0.000 0.000 80.280 0.000 0.463 7.762 11.496 480.000 0.000 0.000 81.379 0.000 0.398 7.076 11.147 490.000 0.000 0.000 82.597 0.000 0.332 6.418 10.653 500.000 0.000 0.000 84.107 0.000 0.275 5.826 9.792 510.000 0.000 0.000 85.489 0.000 0.221 5.252 9.038 520.000 0.000 0.000 85.874 0.000 0.166 4.720 9.240 530.000 0.000 0.000 86.151 0.000 0.126 4.359 9.365 540.000 0.000 0.000 87.785 0.000 0.107 4.141 7.966 550.000 0.000 0.000 91.088 0.000 0.106 3.939 4.867 560.000 0.000 0.000 94.656 0.000 0.111 3.892 1.341 570.000 0.000 0.000 97.189 0.000 0.125 3.889 -1.203 580.000 0.000 0.000 98.310 0.000 0.160 3.853 -2.323 590.000 0.000 0.000 98.123 0.000 0.227 3.360 -1.710 600.000 0.000 0.000 97.817 0.000 0.395 2.420 -0.632 610.000 0.000 0.000 90.018 0.000 0.823 -1.361 10.521 620.000 0.000 0.000 72.219 0.000 4.124 -23.617 47.273 630.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 640.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 650.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 380.00 * 2 3 L S *-8.6054D-04 390.00 * 2 3 L S *-4.0915D-04 400.00 * 23 L S * 1.0162D-04 410.00 * 23 L S * 5.5730D-04 420.00 * 23 L S * 8.8554D-04 430.00 * 23+ + + L + + S + + + + * 1.2388D-03 440.00 * 23 L S * 1.3433D-03 450.00 * 2 3 L S * 1.0611D-03 460.00 * 2 3 L S * 6.8103D-04 470.00 * 2 3 L S * 9.6619D-06 480.00 * 2 3 L S * 1.0041D-04 490.00 * 2 3 L S *-9.4089D-04 500.00 * 2 3 L S *-1.5363D-03 510.00 * 2 3 L S *-1.4765D-03 520.00 * 2 3 L S *-2.2730D-03 530.00 * 2 3 + + + L + S + + + + + *-2.3629D-03 540.00 *2 3 L S *-1.2031D-03 550.00 * L S *-5.0789D-05 560.00 * S * 2.0648D-04 570.00 * S * 1.2821D-04 580.00 *S * 3.0779D-05 590.00 * *-6.6954D-05 600.00 * *-9.9263D-05 610.00 * *-5.4282D-05 620.00 * *-4.3826D-05 630.00 * + + + + + + + + + * 3.1469D-05 640.00 * * 2.0489D-05 650.00 * * 1.2075D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 9.9314D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 380.000 0.000 0.000 64.164 0.000 0.998 14.621 20.218 390.000 0.000 0.000 62.157 0.000 1.150 15.922 20.771 400.000 0.000 0.000 61.755 0.000 1.250 16.657 20.338 410.000 0.000 0.000 62.789 0.000 1.269 16.609 19.333 420.000 0.000 0.000 64.539 0.000 1.226 16.021 18.214 430.000 0.000 0.000 66.326 0.000 1.150 15.127 17.397 440.000 0.000 0.000 68.313 0.000 1.050 14.081 16.556 450.000 0.000 0.000 70.074 0.000 0.944 13.089 15.894 460.000 0.000 0.000 71.462 0.000 0.841 12.147 15.550 470.000 0.000 0.000 72.994 0.000 0.744 11.245 15.017 480.000 0.000 0.000 74.406 0.000 0.643 10.309 14.643 490.000 0.000 0.000 75.975 0.000 0.539 9.407 14.079 500.000 0.000 0.000 77.917 0.000 0.450 8.600 13.033 510.000 0.000 0.000 79.723 0.000 0.364 7.804 12.109 520.000 0.000 0.000 80.283 0.000 0.275 7.031 12.411 530.000 0.000 0.000 80.686 0.000 0.208 6.505 12.601 540.000 0.000 0.000 82.802 0.000 0.179 6.223 10.796 550.000 0.000 0.000 87.129 0.000 0.179 6.004 6.688 560.000 0.000 0.000 91.917 0.000 0.191 6.022 1.871 570.000 0.000 0.000 95.397 0.000 0.218 6.082 -1.696 580.000 0.000 0.000 96.958 0.000 0.279 6.054 -3.291 590.000 0.000 0.000 96.749 0.000 0.395 5.279 -2.423 600.000 0.000 0.000 96.407 0.000 0.688 3.800 -0.894 610.000 0.000 0.000 86.209 0.000 1.392 -2.077 14.476 620.000 0.000 0.000 65.776 0.000 6.637 -34.272 61.859 630.000 0.000 0.000 -501.931 0.000 26.304 -318.562 894.189 640.000 0.000 0.000 -582.859 0.000 32.140 -430.659 1081.378 650.000 0.000 0.000 -688.815 0.000 40.216 -553.623 1302.222 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 380.00 * 2 3 L S * 2.7729D-04 390.00 * 23 L S * 4.9641D-04 400.00 * 23 L S * 3.6354D-04 410.00 * * L S * 5.9577D-04 420.00 * * L S * 6.5270D-04 430.00 * +3 + + L + + S + + + + * 1.0164D-03 440.00 * * L S * 1.1440D-03 450.00 * 23 L S * 1.0286D-03 460.00 * 2 3 L S * 1.0243D-03 470.00 * 2 3 L S * 8.6684D-04 480.00 * 2 3 L S * 1.5626D-03 490.00 * 2 3 L ET * 1.4544D-03 500.00 * 2 3 L S *-1.2380D-04 510.00 * 2 3 L S * 9.2364D-04 520.00 * 2 3 L S *-2.0051D-04 530.00 * 2 3 + + + L + S + + + + + *-9.8165D-05 540.00 * 23 L S * 1.7815D-05 550.00 ** L S * 1.9985D-04 560.00 * LS * 2.6384D-04 570.00 * S * 2.0153D-04 580.00 *S * 2.6854D-04 590.00 * * 1.7513D-04 600.00 * * 1.8336D-04 610.00 * * 2.9205D-04 620.00 * * 1.5095D-04 630.00 * + + + + + + + + + * 7.1589D-05 640.00 * * 4.8584D-05 650.00 * * 3.0569D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 7.0187D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 380.000 0.000 0.000 56.195 0.000 1.442 18.927 23.435 390.000 0.000 0.000 54.011 0.000 1.650 20.451 23.888 400.000 0.000 0.000 53.534 0.000 1.788 21.343 23.334 410.000 0.000 0.000 54.589 0.000 1.821 21.344 22.246 420.000 0.000 0.000 56.440 0.000 1.769 20.710 21.081 430.000 0.000 0.000 58.381 0.000 1.671 19.682 20.266 440.000 0.000 0.000 60.576 0.000 1.537 18.456 19.430 450.000 0.000 0.000 62.558 0.000 1.391 17.271 18.779 460.000 0.000 0.000 64.158 0.000 1.246 16.119 18.477 470.000 0.000 0.000 65.928 0.000 1.109 15.012 17.951 480.000 0.000 0.000 67.590 0.000 0.964 13.842 17.604 490.000 0.000 0.000 69.445 0.000 0.813 12.709 17.032 500.000 0.000 0.000 71.733 0.000 0.684 11.703 15.880 510.000 0.000 0.000 73.896 0.000 0.557 10.692 14.855 520.000 0.000 0.000 74.644 0.000 0.422 9.662 15.272 530.000 0.000 0.000 75.182 0.000 0.320 8.959 15.540 540.000 0.000 0.000 77.686 0.000 0.277 8.631 13.405 550.000 0.000 0.000 82.862 0.000 0.280 8.439 8.419 560.000 0.000 0.000 88.716 0.000 0.304 8.591 2.389 570.000 0.000 0.000 93.070 0.000 0.350 8.770 -2.190 580.000 0.000 0.000 95.045 0.000 0.452 8.772 -4.270 590.000 0.000 0.000 94.854 0.000 0.640 7.650 -3.144 600.000 0.000 0.000 94.539 0.000 1.114 5.507 -1.161 610.000 0.000 0.000 82.421 0.000 2.197 -2.935 18.317 620.000 0.000 0.000 60.935 0.000 10.150 -46.930 75.845 630.000 0.000 0.000 -197.556 0.000 17.091 -185.331 465.797 640.000 0.000 0.000 -220.091 0.000 20.034 -240.370 540.427 650.000 0.000 0.000 -243.628 0.000 23.481 -289.433 609.580 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 380.00 * 23 L S *-7.7312D-04 390.00 * * L S *-1.7100D-04 400.00 * * L ET * 2.9799D-04 410.00 *1 32 L S * 9.0733D-04 420.00 *1 32 L S * 1.2931D-03 430.00 *1 + 32 + L + + + S + + + + * 1.9620D-03 440.00 *1 32 L S * 2.1115D-03 450.00 *1 32 L S * 1.7047D-03 460.00 *1 23 L S * 1.6784D-03 470.00 *1 23 L S * 1.0418D-03 480.00 *1 2 3 L S * 1.2566D-03 490.00 * 2 3 L S * 2.1327D-04 500.00 * 2 3 L S *-1.0811D-03 510.00 * 2 3 L S *-1.0168D-04 520.00 * 2 3 L S *-1.4967D-03 530.00 * 2 3 + + L+ + TE + + + + + *-1.7449D-03 540.00 * 23 L S *-9.6018D-04 550.00 ** L S *-1.4038D-04 560.00 * LS * 1.6768D-04 570.00 * S * 2.3562D-04 580.00 * * 1.2807D-04 590.00 * * 1.6454D-04 600.00 * * 1.8294D-04 610.00 * * 1.3770D-04 620.00 * * 1.4229D-04 630.00 * + + + + + + + + + * 9.7461D-05 640.00 * * 6.5331D-05 650.00 * * 4.0967D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 1.0502D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 380.000 0.000 0.000 48.972 0.000 2.001 23.342 25.685 390.000 0.000 0.000 46.714 0.000 2.272 25.030 25.983 400.000 0.000 0.000 46.178 0.000 2.456 26.053 25.313 410.000 0.000 0.000 47.194 0.000 2.507 26.112 24.187 420.000 0.000 0.000 49.046 0.000 2.449 25.467 23.039 430.000 0.000 0.000 51.041 0.000 2.326 24.350 22.283 440.000 0.000 0.000 53.334 0.000 2.155 22.996 21.515 450.000 0.000 0.000 55.444 0.000 1.963 21.662 20.931 460.000 0.000 0.000 57.187 0.000 1.769 20.332 20.712 470.000 0.000 0.000 59.121 0.000 1.584 19.051 20.245 480.000 0.000 0.000 60.973 0.000 1.385 17.671 19.972 490.000 0.000 0.000 63.049 0.000 1.175 16.329 19.447 500.000 0.000 0.000 65.597 0.000 0.996 15.145 18.263 510.000 0.000 0.000 68.047 0.000 0.817 13.933 17.204 520.000 0.000 0.000 68.990 0.000 0.621 12.638 17.752 530.000 0.000 0.000 69.669 0.000 0.472 11.749 18.110 540.000 0.000 0.000 72.468 0.000 0.412 11.393 15.727 550.000 0.000 0.000 78.291 0.000 0.422 11.284 10.003 560.000 0.000 0.000 85.008 0.000 0.463 11.649 2.879 570.000 0.000 0.000 90.110 0.000 0.540 12.016 -2.667 580.000 0.000 0.000 92.448 0.000 0.700 12.075 -5.223 590.000 0.000 0.000 92.320 0.000 0.992 10.536 -3.848 600.000 0.000 0.000 92.101 0.000 1.728 7.593 -1.422 610.000 0.000 0.000 78.644 0.000 3.339 -3.963 21.980 620.000 0.000 0.000 57.448 0.000 15.238 -62.611 89.925 630.000 0.000 0.000 -128.962 0.000 17.766 -171.206 382.402 640.000 0.000 0.000 -145.456 0.000 21.084 -224.806 449.178 650.000 0.000 0.000 -161.556 0.000 24.795 -271.606 508.368 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 380.00 *1 3 2 L S *-2.6532D-05 390.00 *1 3 2L S *-1.8314D-04 400.00 *1 3 2L S *-1.4953D-04 410.00 *1 3 2 L S *-2.7935D-04 420.00 * 1 3 2 L S *-3.6085D-05 430.00 * 1 + 3 2 + L + + + S + + + + *-7.2175D-07 440.00 * 1 3 2 L S * 2.2099D-04 450.00 * 1 3 2 L S * 7.9703D-05 460.00 * 1 3 2 L S * 3.0921D-04 470.00 * 1 3 2 L S * 2.5260D-04 480.00 *1 3 2 L S * 4.6763D-05 490.00 *1 32 L S *-2.6112D-04 500.00 *1 * L S * 3.8622D-04 510.00 * * L S * 6.9489D-04 520.00 * 23 L S * 6.4457D-04 530.00 * 2 3 + + L + E+ + + + + + * 5.1781D-04 540.00 * * L S * 3.0269D-04 550.00 ** L S * 1.6074D-05 560.00 * LS * 7.9700D-05 570.00 *LS * 3.3090D-05 580.00 * * 1.5602D-05 590.00 * * 5.4793D-05 600.00 * * 1.0188D-04 610.00 * * 5.1263D-05 620.00 * * 1.2265D-04 630.00 * + + + + + + + + + * 1.0980D-04 640.00 * * 6.9092D-05 650.00 * * 4.1236D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 2.7464D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 380.000 0.000 0.000 38.858 0.000 3.216 30.548 27.377 390.000 0.000 0.000 36.637 0.000 3.609 32.379 27.375 400.000 0.000 0.000 36.041 0.000 3.882 33.538 26.540 410.000 0.000 0.000 36.919 0.000 3.971 33.692 25.418 420.000 0.000 0.000 38.631 0.000 3.906 33.086 24.377 430.000 0.000 0.000 40.557 0.000 3.743 31.914 23.786 440.000 0.000 0.000 42.829 0.000 3.505 30.457 23.209 450.000 0.000 0.000 44.979 0.000 3.225 28.985 22.811 460.000 0.000 0.000 46.825 0.000 2.933 27.459 22.782 470.000 0.000 0.000 48.882 0.000 2.652 25.980 22.486 480.000 0.000 0.000 50.916 0.000 2.341 24.338 22.404 490.000 0.000 0.000 53.212 0.000 2.009 22.731 22.048 500.000 0.000 0.000 56.005 0.000 1.721 21.327 20.946 510.000 0.000 0.000 58.766 0.000 1.429 19.846 19.959 520.000 0.000 0.000 60.023 0.000 1.094 18.135 20.748 530.000 0.000 0.000 60.937 0.000 0.836 16.949 21.279 540.000 0.000 0.000 64.006 0.000 0.737 16.597 18.659 550.000 0.000 0.000 70.409 0.000 0.768 16.738 12.085 560.000 0.000 0.000 77.969 0.000 0.860 17.623 3.548 570.000 0.000 0.000 83.869 0.000 1.018 18.447 -3.335 580.000 0.000 0.000 86.590 0.000 1.328 18.654 -6.572 590.000 0.000 0.000 86.655 0.000 1.885 16.312 -4.852 600.000 0.000 0.000 86.713 0.000 3.296 11.790 -1.799 610.000 0.000 0.000 72.553 0.000 6.237 -6.030 27.240 620.000 0.000 0.000 54.279 0.000 29.157 -97.574 114.137 630.000 0.000 0.000 -93.229 0.000 26.009 -204.138 371.358 640.000 0.000 0.000 -112.018 0.000 32.882 -285.549 464.685 650.000 0.000 0.000 -130.723 0.000 40.630 -362.485 552.579 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 380.00 *1 3 L 2 S *-1.0548D-04 390.00 * 1 3L 2 S *-4.5093D-04 400.00 * 1 3L 2 S *-8.0617D-04 410.00 * 1 3 L 2 S *-1.1334D-03 420.00 * 1 3 L 2 S *-1.3488D-03 430.00 * 1 + 3 L + 2 + + + TE+ + + + *-1.2945D-03 440.00 * 1 3 L 2 S *-1.4077D-03 450.00 * 1 3 L2 S *-1.2509D-03 460.00 * 1 3 2 L S *-1.0951D-03 470.00 * 1 3 2 L S *-7.0138D-04 480.00 * 1 3 2 L S *-9.9082D-04 490.00 * 1 3 2 L S *-7.4113D-04 500.00 *1 3 2 L S * 8.9506D-04 510.00 *1 3 2 L S * 2.0072D-04 520.00 * 32 L S * 1.1329D-03 530.00 * * + L+ + ET + + + + + + * 1.1042D-03 540.00 * 32 L S * 5.8762D-04 550.00 *32 L S * 4.6767D-05 560.00 *2 LS *-2.1630D-04 570.00 *S *-3.2826D-04 580.00 * *-3.5023D-04 590.00 * *-4.1567D-04 600.00 * *-4.2533D-04 610.00 * *-4.3040D-04 620.00 * *-4.0057D-04 630.00 * + + + + + + + + + *-2.0937D-04 640.00 * *-5.1905D-05 650.00 * * 2.4045D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 8.2771D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 380.000 0.000 0.000 30.380 0.000 4.977 37.699 26.944 390.000 0.000 0.000 28.324 0.000 5.523 39.512 26.641 400.000 0.000 0.000 27.708 0.000 5.908 40.700 25.685 410.000 0.000 0.000 28.408 0.000 6.048 40.923 24.620 420.000 0.000 0.000 29.883 0.000 5.980 40.399 23.737 430.000 0.000 0.000 31.615 0.000 5.776 39.269 23.340 440.000 0.000 0.000 33.708 0.000 5.460 37.838 22.994 450.000 0.000 0.000 35.746 0.000 5.074 36.360 22.820 460.000 0.000 0.000 37.564 0.000 4.658 34.771 23.007 470.000 0.000 0.000 39.598 0.000 4.252 33.220 22.930 480.000 0.000 0.000 41.676 0.000 3.793 31.446 23.085 490.000 0.000 0.000 44.041 0.000 3.291 29.696 22.971 500.000 0.000 0.000 46.888 0.000 2.852 28.184 22.075 510.000 0.000 0.000 49.782 0.000 2.396 26.538 21.284 520.000 0.000 0.000 51.332 0.000 1.851 24.481 22.336 530.000 0.000 0.000 52.472 0.000 1.424 23.038 23.066 540.000 0.000 0.000 55.584 0.000 1.267 22.751 20.398 550.000 0.000 0.000 62.000 0.000 1.339 23.266 13.396 560.000 0.000 0.000 69.643 0.000 1.521 24.847 3.989 570.000 0.000 0.000 75.690 0.000 1.819 26.279 -3.788 580.000 0.000 0.000 78.439 0.000 2.382 26.673 -7.494 590.000 0.000 0.000 78.759 0.000 3.391 23.402 -5.552 600.000 0.000 0.000 79.130 0.000 5.953 16.984 -2.066 610.000 0.000 0.000 66.155 0.000 11.257 -8.679 31.267 620.000 0.000 0.000 53.397 0.000 56.775 -151.518 141.346 630.000 0.000 0.000 -90.079 0.000 49.741 -311.344 451.682 640.000 0.000 0.000 -128.332 0.000 74.563 -516.386 670.154 650.000 0.000 0.000 -178.785 0.000 109.987 -782.549 951.348 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 380.00 * 1 L3 2 S * 4.3391D-04 390.00 * 1 L3 2 S *-1.3240D-04 400.00 * 1 L3 2 S *-4.3179D-04 410.00 * 1 L3 2 S *-7.7183D-04 420.00 * 1 3L 2 S *-9.6345D-04 430.00 * 1 + 3 L + 2 + + + + + + + *-1.1500D-03 440.00 * 1 3 L 2 S *-1.4766D-03 450.00 * 1 3 L 2 S *-1.0479D-03 460.00 * 1 3 L 2 S *-9.0097D-04 470.00 * 1 3 L 2 S *-2.9524D-04 480.00 * 1 3 L 2 S *-1.9456D-04 490.00 * 1 3 L2 S * 5.0755D-04 500.00 * 1 3 2 L ET * 1.5833D-03 510.00 * 1 3 2 L S * 1.0152D-03 520.00 *1 3 2 L S * 2.0093D-03 530.00 * 3 + L + + S + + + + + + * 2.1211D-03 540.00 * 3 2 L S * 1.3338D-03 550.00 *32 L S * 6.8840D-04 560.00 *2LET * 2.8742D-04 570.00 *S * 2.3864D-04 580.00 * * 2.2435D-04 590.00 * * 2.5532D-04 600.00 * * 2.0601D-04 610.00 * * 1.9962D-04 620.00 * * 7.9019D-05 630.00 * + + + + + + + + + * 5.0192D-05 640.00 * * 1.0862D-05 650.00 * *-4.3221D-06 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 9.4625D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 380.000 0.000 0.000 23.433 0.000 7.479 44.314 24.775 390.000 0.000 0.000 21.612 0.000 8.209 45.946 24.233 400.000 0.000 0.000 21.014 0.000 8.728 47.038 23.221 410.000 0.000 0.000 21.537 0.000 8.933 47.279 22.251 420.000 0.000 0.000 22.743 0.000 8.866 46.855 21.536 430.000 0.000 0.000 24.220 0.000 8.620 45.845 21.315 440.000 0.000 0.000 26.046 0.000 8.219 44.555 21.180 450.000 0.000 0.000 27.873 0.000 7.707 43.207 21.212 460.000 0.000 0.000 29.566 0.000 7.142 41.706 21.586 470.000 0.000 0.000 31.467 0.000 6.582 40.230 21.721 480.000 0.000 0.000 33.473 0.000 5.936 38.489 22.102 490.000 0.000 0.000 35.779 0.000 5.209 36.765 22.247 500.000 0.000 0.000 38.524 0.000 4.566 35.289 21.621 510.000 0.000 0.000 41.394 0.000 3.882 33.628 21.097 520.000 0.000 0.000 43.182 0.000 3.034 31.385 22.399 530.000 0.000 0.000 44.524 0.000 2.354 29.790 23.332 540.000 0.000 0.000 47.492 0.000 2.109 29.624 20.776 550.000 0.000 0.000 53.434 0.000 2.247 30.556 13.763 560.000 0.000 0.000 60.440 0.000 2.572 32.862 4.127 570.000 0.000 0.000 65.952 0.000 3.088 34.895 -3.935 580.000 0.000 0.000 68.330 0.000 4.042 35.410 -7.782 590.000 0.000 0.000 68.839 0.000 5.775 31.171 -5.784 600.000 0.000 0.000 69.324 0.000 10.159 22.675 -2.158 610.000 0.000 0.000 58.997 0.000 19.558 -11.795 33.240 620.000 0.000 0.000 52.558 0.000 108.868 -227.274 165.848 630.000 0.000 0.000 -127.231 0.000 136.869 -670.154 760.516 640.000 0.000 0.000 -444.480 0.000 503.110 -2725.547 2766.917 650.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 380.00 * 1 L 3 2 S * 7.5634D-05 390.00 * 1 L 3 2 S *-9.2531D-05 400.00 * 1 L 3 2 S *-8.8603D-05 410.00 * 1 L3 2 S *-2.4685D-04 420.00 * 1 L3 2 S *-4.9197D-04 430.00 * 1 +* + +2 + + +S + + + *-7.4170D-04 440.00 * 1 3L 2 S *-1.0086D-03 450.00 * 1 3 L 2 S *-7.6966D-04 460.00 * 1 3 L 2 S *-8.1891D-04 470.00 * 1 3 L 2 S *-4.3519D-04 480.00 * 1 3 L 2 S *-3.0657D-04 490.00 * 1 3 L 2 S * 2.4338D-06 500.00 * 1 3 L 2 S * 4.0976D-04 510.00 * 1 3 L 2 S *-1.3529D-04 520.00 * 1 3 L2 S * 4.4441D-04 530.00 *1 3 +* + +S + + + + + + * 5.0421D-04 540.00 * 3 2L S * 3.0379D-04 550.00 *3 * S * 1.1699D-04 560.00 ** S * 1.7779D-05 570.00 *S * 2.3622D-05 580.00 * *-1.0573D-05 590.00 * * 5.3297D-05 600.00 * *-4.9595D-06 610.00 * * 4.8655D-05 620.00 * * 6.9426D-05 630.00 * + + + + + + + + + * 3.4664D-06 640.00 * *-3.0331D-05 650.00 * *-3.4893D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 4.0968D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 380.000 0.000 0.000 17.835 0.000 10.946 49.823 21.396 390.000 0.000 0.000 16.278 0.000 11.891 51.120 20.711 400.000 0.000 0.000 15.725 0.000 12.561 51.997 19.717 410.000 0.000 0.000 16.096 0.000 12.838 52.197 18.869 420.000 0.000 0.000 17.043 0.000 12.777 51.868 18.312 430.000 0.000 0.000 18.251 0.000 12.491 51.032 18.226 440.000 0.000 0.000 19.776 0.000 12.001 49.975 18.248 450.000 0.000 0.000 21.344 0.000 11.350 48.875 18.432 460.000 0.000 0.000 22.848 0.000 10.614 47.610 18.929 470.000 0.000 0.000 24.545 0.000 9.874 46.356 19.226 480.000 0.000 0.000 26.393 0.000 9.000 44.831 19.775 490.000 0.000 0.000 28.543 0.000 7.991 43.327 20.138 500.000 0.000 0.000 31.076 0.000 7.083 42.051 19.790 510.000 0.000 0.000 33.798 0.000 6.095 40.560 19.546 520.000 0.000 0.000 35.748 0.000 4.830 38.381 21.041 530.000 0.000 0.000 37.249 0.000 3.788 36.815 22.149 540.000 0.000 0.000 39.948 0.000 3.411 36.810 19.831 550.000 0.000 0.000 45.087 0.000 3.647 38.088 13.178 560.000 0.000 0.000 50.956 0.000 4.169 40.927 3.948 570.000 0.000 0.000 55.435 0.000 4.991 43.327 -3.753 580.000 0.000 0.000 57.141 0.000 6.501 43.743 -7.385 590.000 0.000 0.000 57.641 0.000 9.299 38.556 -5.496 600.000 0.000 0.000 57.814 0.000 16.294 27.934 -2.042 610.000 0.000 0.000 50.467 0.000 32.174 -14.905 32.264 620.000 0.000 0.000 45.951 0.000 183.044 -293.528 164.533 630.000 0.000 0.000 -1415.089 0.000 2927.535-11010.682 9598.236 640.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 650.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 380.00 * *3 2 S *-1.5970D-04 390.00 * L* 2 S * 2.6904D-04 400.00 * L 31 2 S * 3.4139D-04 410.00 * L3 1 2 S * 4.9894D-04 420.00 * L3 1 2 S * 3.2305D-04 430.00 * L3+ + + 2 + + + S + + + *-2.6648D-04 440.00 * * 1 2 S *-5.1090D-04 450.00 * * 2 S *-5.9042D-04 460.00 * 13L 2 S *-9.6611D-04 470.00 * 13 L 2 S *-1.3343D-03 480.00 * 1 3 L 2 TE *-1.8420D-03 490.00 * 1 3 L 2 S *-1.5011D-03 500.00 * 1 3 L 2 TE *-2.2309D-03 510.00 * 1 3 L 2 S *-2.4108D-03 520.00 * 1 3 L 2 S *-2.1116D-03 530.00 *1 3 L + 2 + S + + + + + + + *-1.7715D-03 540.00 * 3 L 2 S *-1.1205D-03 550.00 * L2 S *-6.6014D-04 560.00 ** S *-4.2785D-04 570.00 *S *-2.1070D-04 580.00 * *-1.1967D-04 590.00 * *-1.4233D-04 600.00 * *-6.1756D-05 610.00 * *-7.6047D-05 620.00 * *-2.1332D-05 630.00 * + + + + + + + + + *-3.2331D-05 640.00 * *-6.1414D-05 650.00 * *-5.7427D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 1.0948D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 380.000 0.000 0.000 13.458 0.000 15.512 53.573 17.457 390.000 0.000 0.000 12.162 0.000 16.684 54.424 16.730 400.000 0.000 0.000 11.672 0.000 17.509 54.996 15.824 410.000 0.000 0.000 11.924 0.000 17.861 55.101 15.114 420.000 0.000 0.000 12.648 0.000 17.808 54.850 14.694 430.000 0.000 0.000 13.606 0.000 17.489 54.214 14.691 440.000 0.000 0.000 14.840 0.000 16.914 53.440 14.806 450.000 0.000 0.000 16.141 0.000 16.119 52.669 15.071 460.000 0.000 0.000 17.429 0.000 15.206 51.753 15.612 470.000 0.000 0.000 18.891 0.000 14.271 50.839 15.999 480.000 0.000 0.000 20.530 0.000 13.148 49.691 16.632 490.000 0.000 0.000 22.463 0.000 11.811 48.589 17.136 500.000 0.000 0.000 24.723 0.000 10.582 47.672 17.024 510.000 0.000 0.000 27.218 0.000 9.218 46.545 17.019 520.000 0.000 0.000 29.239 0.000 7.420 44.733 18.608 530.000 0.000 0.000 30.842 0.000 5.890 43.438 19.829 540.000 0.000 0.000 33.221 0.000 5.327 43.621 17.831 550.000 0.000 0.000 37.430 0.000 5.686 45.056 11.828 560.000 0.000 0.000 41.982 0.000 6.451 48.049 3.517 570.000 0.000 0.000 45.256 0.000 7.653 50.404 -3.313 580.000 0.000 0.000 46.194 0.000 9.870 50.391 -6.455 590.000 0.000 0.000 46.446 0.000 14.071 44.271 -4.788 600.000 0.000 0.000 45.880 0.000 24.284 31.589 -1.752 610.000 0.000 0.000 40.524 0.000 48.518 -17.055 28.012 620.000 0.000 0.000 30.770 0.000 230.190 -280.087 119.127 630.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 640.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 650.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 380.00 * L 3 1 2 S * 2.6058D-04 390.00 * L 3 1 2 S * 6.2352D-04 400.00 * L3 1 2 S * 9.8751D-04 410.00 * L 3 1 2 S * 1.0411D-03 420.00 * L3 1 2 ET * 1.1314D-03 430.00 * L3 + 1 + + 2 + + + S + + + * 7.0858D-04 440.00 * * 1 2 ET * 8.5139D-04 450.00 * 3L 1 2 S * 7.6931D-04 460.00 * 3L 1 2 S * 3.9415D-04 470.00 * 3 L 1 2 S *-6.4630D-05 480.00 * 3 L1 2 S *-7.0181D-04 490.00 * 3 * 2 S *-2.3941D-04 500.00 * 31 L 2 S *-1.5930D-03 510.00 * * L 2 S *-1.6341D-03 520.00 * 1 3 L 2 S *-2.1481D-03 530.00 * 1 3 L + 2 + S + + + + + + + *-1.9732D-03 540.00 *13 L 2 S *-1.3432D-03 550.00 * L2 S *-6.8806D-04 560.00 ** S *-4.2024D-04 570.00 *S *-3.3123D-04 580.00 * *-1.8112D-04 590.00 * *-1.5984D-04 600.00 * *-1.7275D-04 610.00 * *-1.7089D-04 620.00 * *-1.8822D-04 630.00 * + + + + + + + + + *-1.4363D-04 640.00 * *-7.1415D-05 650.00 * *-6.4005D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 9.5471D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 380.000 0.000 0.000 10.111 0.000 21.191 55.154 13.544 390.000 0.000 0.000 9.052 0.000 22.580 55.509 12.860 400.000 0.000 0.000 8.632 0.000 23.546 55.737 12.086 410.000 0.000 0.000 8.799 0.000 23.966 55.717 11.518 420.000 0.000 0.000 9.343 0.000 23.921 55.526 11.210 430.000 0.000 0.000 10.088 0.000 23.579 55.084 11.249 440.000 0.000 0.000 11.065 0.000 22.931 54.602 11.401 450.000 0.000 0.000 12.119 0.000 22.006 54.189 11.686 460.000 0.000 0.000 13.192 0.000 20.927 53.678 12.203 470.000 0.000 0.000 14.417 0.000 19.805 53.169 12.610 480.000 0.000 0.000 15.828 0.000 18.432 52.499 13.242 490.000 0.000 0.000 17.519 0.000 16.750 51.929 13.802 500.000 0.000 0.000 19.486 0.000 15.166 51.490 13.857 510.000 0.000 0.000 21.716 0.000 13.373 50.888 14.023 520.000 0.000 0.000 23.724 0.000 10.947 49.737 15.592 530.000 0.000 0.000 25.373 0.000 8.811 48.970 16.847 540.000 0.000 0.000 27.433 0.000 7.999 49.361 15.206 550.000 0.000 0.000 30.749 0.000 8.493 50.723 10.035 560.000 0.000 0.000 34.079 0.000 9.523 53.450 2.948 570.000 0.000 0.000 36.257 0.000 11.148 55.336 -2.741 580.000 0.000 0.000 36.509 0.000 14.184 54.575 -5.269 590.000 0.000 0.000 36.356 0.000 20.028 47.487 -3.871 600.000 0.000 0.000 34.886 0.000 33.575 32.915 -1.376 610.000 0.000 0.000 30.173 0.000 65.689 -17.401 21.540 620.000 0.000 0.000 16.320 0.000 221.998 -203.567 65.249 630.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 640.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 650.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 380.00 * L3 1 2 S * 1.8319D-04 390.00 * L 3 1 2 S * 9.8103D-05 400.00 * L3 1 2 S *-1.3959D-05 410.00 * L3 1 2 S *-4.1553D-06 420.00 * * 1 2 S * 3.2520D-05 430.00 * L3 + 1+ + 2 + + + S + + + *-2.7548D-04 440.00 * * 1 2 S * 3.6424D-04 450.00 * 3L 1 2 S * 3.7900D-04 460.00 * * 1 2 S * 4.9319D-04 470.00 * 3L 1 2 S * 7.1065D-04 480.00 * 3 L 1 2 S * 8.0969D-04 490.00 * 3 L 1 2 ET * 1.4821D-03 500.00 * 3 L 1 2 S * 9.3200D-04 510.00 * 3 L1 2 S * 1.0770D-03 520.00 * 31L 2 S * 7.0990D-04 530.00 * * L + 2 + S + + + + + + + * 4.5168D-04 540.00 ** L 2 S * 2.5088D-04 550.00 *L 2 S *-3.3709D-05 560.00 *2S *-9.8235D-05 570.00 *S *-7.8618D-05 580.00 * *-6.1370D-05 590.00 * *-2.5923D-05 600.00 * *-4.8286D-05 610.00 * *-3.6627D-05 620.00 * *-3.0473D-05 630.00 * + + + + + + + + + *-2.3923D-05 640.00 * *-5.5203D-05 650.00 * *-5.1000D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 5.2264D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 380.000 0.000 0.000 7.586 0.000 27.857 54.497 10.060 390.000 0.000 0.000 6.733 0.000 29.426 54.373 9.468 400.000 0.000 0.000 6.382 0.000 30.501 54.271 8.846 410.000 0.000 0.000 6.491 0.000 30.973 54.126 8.410 420.000 0.000 0.000 6.897 0.000 30.936 53.976 8.191 430.000 0.000 0.000 7.469 0.000 30.583 53.704 8.244 440.000 0.000 0.000 8.231 0.000 29.885 53.489 8.395 450.000 0.000 0.000 9.071 0.000 28.858 53.413 8.658 460.000 0.000 0.000 9.947 0.000 27.645 53.300 9.108 470.000 0.000 0.000 10.954 0.000 26.363 53.199 9.484 480.000 0.000 0.000 12.141 0.000 24.771 53.033 10.055 490.000 0.000 0.000 13.590 0.000 22.764 53.048 10.598 500.000 0.000 0.000 15.274 0.000 20.827 53.148 10.751 510.000 0.000 0.000 17.229 0.000 18.588 53.169 11.013 520.000 0.000 0.000 19.158 0.000 15.487 52.892 12.463 530.000 0.000 0.000 20.802 0.000 12.655 52.871 13.672 540.000 0.000 0.000 22.578 0.000 11.534 53.499 12.388 550.000 0.000 0.000 25.130 0.000 12.161 54.591 8.118 560.000 0.000 0.000 27.468 0.000 13.447 56.733 2.352 570.000 0.000 0.000 28.788 0.000 15.508 57.859 -2.154 580.000 0.000 0.000 28.520 0.000 19.412 56.142 -4.074 590.000 0.000 0.000 27.934 0.000 26.960 48.049 -2.944 600.000 0.000 0.000 25.710 0.000 43.350 31.944 -1.004 610.000 0.000 0.000 21.003 0.000 80.107 -15.951 14.841 620.000 0.000 0.000 8.088 0.000 192.765 -132.864 32.011 630.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 640.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 650.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1 COMPARISON SPECTRA NUMBER 13 RESIDUAL 380.00 * * 1 2 S * 2.1228D-04 390.00 * * 1 2 S * 1.3367D-04 400.00 * * 1 2 S * 1.8016D-04 410.00 * L3 1 2 S * 2.3438D-04 420.00 * L3 1 2 S * 2.4551D-04 430.00 * * + + 1 + 2 + + + S + + + * 4.9210D-04 440.00 * * 1 2 S * 1.0123D-03 450.00 * 3L 1 2 S * 8.1907D-04 460.00 * * 1 2 S * 1.0506D-03 470.00 * 3L 1 2 S * 1.1999D-03 480.00 * 3L 1 2 S * 1.6074D-03 490.00 * 3 L 1 2 S * 1.0432D-03 500.00 * 3 L 1 2 S * 1.0678D-03 510.00 * 3 L 1 2 S * 1.2672D-03 520.00 * 3 L 1 2 S * 8.7742D-04 530.00 * 3L1 +2 +S + + + + + + + * 6.0825D-04 540.00 *3* 2 S * 3.9294D-04 550.00 ** 2 S * 1.7447D-04 560.00 *2S * 1.4930D-04 570.00 *S * 4.6565D-05 580.00 * * 1.3743D-04 590.00 * * 3.3382D-05 600.00 * * 1.1670D-04 610.00 * * 4.0330D-05 620.00 * * 1.7135D-04 630.00 * + + + + + + + + + * 4.2953D-05 640.00 * * 4.8864D-07 650.00 * *-8.4530D-06 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 13 = 7.0783D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 380.000 0.000 0.000 5.301 0.000 37.198 50.923 6.578 390.000 0.000 0.000 4.658 0.000 38.906 50.306 6.130 400.000 0.000 0.000 4.386 0.000 40.054 49.872 5.688 410.000 0.000 0.000 4.448 0.000 40.561 49.599 5.393 420.000 0.000 0.000 4.729 0.000 40.531 49.485 5.255 430.000 0.000 0.000 5.135 0.000 40.184 49.377 5.304 440.000 0.000 0.000 5.688 0.000 39.462 49.423 5.428 450.000 0.000 0.000 6.311 0.000 38.364 49.689 5.636 460.000 0.000 0.000 6.977 0.000 37.054 49.991 5.978 470.000 0.000 0.000 7.750 0.000 35.642 50.330 6.278 480.000 0.000 0.000 8.685 0.000 33.859 50.726 6.730 490.000 0.000 0.000 9.852 0.000 31.535 51.424 7.189 500.000 0.000 0.000 11.214 0.000 29.220 52.180 7.386 510.000 0.000 0.000 12.843 0.000 26.478 52.997 7.682 520.000 0.000 0.000 14.608 0.000 22.567 53.931 8.893 530.000 0.000 0.000 16.191 0.000 18.823 55.028 9.957 540.000 0.000 0.000 17.674 0.000 17.253 55.999 9.074 550.000 0.000 0.000 19.486 0.000 18.020 56.604 5.890 560.000 0.000 0.000 20.932 0.000 19.581 57.810 1.677 570.000 0.000 0.000 21.520 0.000 22.152 57.835 -1.507 580.000 0.000 0.000 20.836 0.000 27.102 54.847 -2.785 590.000 0.000 0.000 19.819 0.000 36.551 45.584 -1.954 600.000 0.000 0.000 17.103 0.000 55.107 28.415 -0.625 610.000 0.000 0.000 12.604 0.000 91.863 -12.800 8.334 620.000 0.000 0.000 3.536 0.000 161.041 -77.672 13.095 630.000 0.000 0.000 -34.349 0.000 812.413 -919.021 240.957 640.000 0.000 0.000 -2282.810 0.000 56810.829-71105.253 16677.234 650.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1 COMPARISON SPECTRA NUMBER 14 RESIDUAL 380.00 ** 21 S * 2.1982D-04 390.00 ** 2 1 S * 1.0445D-04 400.00 ** 2 1 S * 1.3887D-05 410.00 ** 2 1 S * 1.5712D-04 420.00 *3L 2 1 S * 2.7003D-04 430.00 * * + + 2 + 1 + + + S + + + * 8.9180D-04 440.00 * * 2 1 S * 9.4139D-04 450.00 * 3L 2 1 ET * 9.6845D-04 460.00 * 3L 2 1 S * 1.3585D-03 470.00 * 3L * S * 1.5110D-03 480.00 * 3 L 1 2 ET * 2.0941D-03 490.00 * 3 L 1 2 S * 1.3159D-03 500.00 * 3 L 1 2 S * 1.8522D-03 510.00 *3 L 1 2 S * 1.9494D-03 520.00 *3 L 1 2 S * 1.6378D-03 530.00 *3L 1 + S+ + + + + + + + * 1.2569D-03 540.00 *L1 2 S * 8.5205D-04 550.00 *1 2 S * 5.8876D-04 560.00 *2S * 4.2771D-04 570.00 *S * 3.1675D-04 580.00 * * 1.5219D-04 590.00 * * 2.1638D-04 600.00 * * 2.0478D-04 610.00 * * 1.4424D-04 620.00 * * 1.9667D-04 630.00 * + + + + + + + + + * 1.4693D-04 640.00 * * 8.7155D-05 650.00 * * 5.6982D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 14 = 1.0213D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 380.000 0.000 0.000 3.696 0.000 47.169 45.072 4.064 390.000 0.000 0.000 3.219 0.000 48.897 44.131 3.753 400.000 0.000 0.000 3.013 0.000 50.038 43.487 3.462 410.000 0.000 0.000 3.047 0.000 50.541 43.138 3.274 420.000 0.000 0.000 3.240 0.000 50.517 43.051 3.191 430.000 0.000 0.000 3.527 0.000 50.194 43.051 3.228 440.000 0.000 0.000 3.922 0.000 49.494 43.267 3.317 450.000 0.000 0.000 4.377 0.000 48.401 43.757 3.464 460.000 0.000 0.000 4.874 0.000 47.085 44.340 3.701 470.000 0.000 0.000 5.456 0.000 45.641 44.985 3.917 480.000 0.000 0.000 6.176 0.000 43.791 45.793 4.241 490.000 0.000 0.000 7.095 0.000 41.304 47.013 4.588 500.000 0.000 0.000 8.177 0.000 38.751 48.300 4.772 510.000 0.000 0.000 9.507 0.000 35.649 49.805 5.039 520.000 0.000 0.000 11.067 0.000 31.095 51.869 5.970 530.000 0.000 0.000 12.541 0.000 26.516 54.109 6.834 540.000 0.000 0.000 13.787 0.000 24.480 55.460 6.272 550.000 0.000 0.000 15.066 0.000 25.340 55.559 4.035 560.000 0.000 0.000 15.927 0.000 27.099 55.843 1.131 570.000 0.000 0.000 16.072 0.000 30.090 54.835 -0.997 580.000 0.000 0.000 15.177 0.000 35.904 50.717 -1.798 590.000 0.000 0.000 13.914 0.000 46.673 40.629 -1.216 600.000 0.000 0.000 11.189 0.000 65.573 23.601 -0.362 610.000 0.000 0.000 7.378 0.000 97.811 -9.513 4.323 620.000 0.000 0.000 1.688 0.000 139.853 -47.082 5.541 630.000 0.000 0.000 -7.009 0.000 301.510 -238.070 43.568 640.000 0.000 0.000 -8.933 0.000 404.359 -353.258 57.832 650.000 0.000 0.000 -9.517 0.000 456.096 -409.357 62.778 1 COMPARISON SPECTRA NUMBER 15 RESIDUAL 380.00 * 2 1 S *-3.6534D-05 390.00 * 2 1 S * 1.4580D-04 400.00 * 2 1 S * 1.0967D-04 410.00 * 2 1 S * 2.3254D-04 420.00 *L 2 1 S * 4.3974D-04 430.00 *L + +2 + + 1 + + ET + + + * 1.3058D-03 440.00 *L 2 1 S * 4.8393D-04 450.00 ** 2 1 S * 4.8807D-04 460.00 ** 2 1 S * 4.9379D-04 470.00 *3L 2 1 S * 8.4490D-05 480.00 *3L 2 1 S * 1.2102D-04 490.00 *3L 2 1 S *-8.2092D-04 500.00 *3L 2 1 S *-4.1445D-04 510.00 * L 2 1 S *-1.1186D-04 520.00 *L * S *-1.6871D-04 530.00 *L 1 2 + S + + + + + + + + *-7.9059D-06 540.00 * 12 S * 1.3097D-04 550.00 *12 S * 3.2017D-04 560.00 *2S * 3.9872D-04 570.00 * * 3.4705D-04 580.00 * * 2.3814D-04 590.00 * * 2.0875D-04 600.00 * * 1.5250D-04 610.00 * * 2.2743D-05 620.00 * * 1.0227D-04 630.00 * + + + + + + + + + *-5.9908D-05 640.00 * * 4.8104D-05 650.00 * * 7.7827D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 15 = 4.0780D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 380.000 0.000 0.000 2.124 0.000 61.993 34.111 1.771 390.000 0.000 0.000 1.829 0.000 63.534 33.020 1.617 400.000 0.000 0.000 1.699 0.000 64.527 32.293 1.480 410.000 0.000 0.000 1.713 0.000 64.962 31.929 1.395 420.000 0.000 0.000 1.822 0.000 64.946 31.872 1.360 430.000 0.000 0.000 1.988 0.000 64.685 31.948 1.379 440.000 0.000 0.000 2.221 0.000 64.091 32.263 1.424 450.000 0.000 0.000 2.497 0.000 63.136 32.868 1.498 460.000 0.000 0.000 2.806 0.000 61.973 33.606 1.615 470.000 0.000 0.000 3.172 0.000 60.668 34.433 1.726 480.000 0.000 0.000 3.637 0.000 58.964 35.506 1.893 490.000 0.000 0.000 4.251 0.000 56.581 37.085 2.084 500.000 0.000 0.000 4.986 0.000 54.029 38.779 2.206 510.000 0.000 0.000 5.927 0.000 50.813 40.879 2.382 520.000 0.000 0.000 7.141 0.000 45.874 44.065 2.920 530.000 0.000 0.000 8.383 0.000 40.529 47.624 3.464 540.000 0.000 0.000 9.345 0.000 37.938 49.493 3.223 550.000 0.000 0.000 10.097 0.000 38.828 49.024 2.050 560.000 0.000 0.000 10.460 0.000 40.691 48.286 0.563 570.000 0.000 0.000 10.282 0.000 44.014 46.188 -0.484 580.000 0.000 0.000 9.329 0.000 50.462 41.047 -0.838 590.000 0.000 0.000 8.033 0.000 61.614 30.885 -0.532 600.000 0.000 0.000 5.830 0.000 78.122 16.191 -0.143 610.000 0.000 0.000 3.327 0.000 100.843 -5.648 1.478 620.000 0.000 0.000 0.640 0.000 121.277 -23.511 1.593 630.000 0.000 0.000 -1.744 0.000 171.507 -77.981 8.218 640.000 0.000 0.000 -1.807 0.000 187.024 -94.087 8.870 650.000 0.000 0.000 -1.756 0.000 192.426 -99.452 8.783 1 COMPARISON SPECTRA NUMBER 16 RESIDUAL 380.00 * 2 1 S *-1.3379D-03 390.00 * 2 1 S *-1.2625D-03 400.00 * 2 1 S *-9.7728D-04 410.00 * 2 1 S *-1.0163D-03 420.00 * 2 1 S *-8.5454D-04 430.00 * + 2 + + + + 1 + S+ + + *-6.3230D-04 440.00 * 2 1 S *-1.1889D-03 450.00 * 2 1 S *-1.4388D-03 460.00 * 2 1 TE *-1.8023D-03 470.00 *L 2 1 TE *-2.2085D-03 480.00 *L 2 1 S *-2.5455D-03 490.00 *L 2 1 S *-3.0859D-03 500.00 *L 2 1 S *-2.7711D-03 510.00 *L 2 1 S *-2.4321D-03 520.00 * 2 1 S *-2.3211D-03 530.00 * 2 1 + S + + + + + + + + *-1.8333D-03 540.00 * 2 1 S *-1.3496D-03 550.00 *21TE *-7.7941D-04 560.00 *S *-5.9649D-04 570.00 * *-5.4873D-04 580.00 * *-6.2369D-04 590.00 * *-6.9228D-04 600.00 * *-6.7509D-04 610.00 * *-8.6185D-05 620.00 * *-7.5722D-04 630.00 * + + + + + + + + + *-8.6017D-05 640.00 * *-9.4646D-05 650.00 * *-9.0604D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 16 = 1.5681D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 380.000 0.000 0.000 1.003 0.000 78.150 20.347 0.500 390.000 0.000 0.000 0.854 0.000 79.215 19.480 0.451 400.000 0.000 0.000 0.788 0.000 79.885 18.917 0.410 410.000 0.000 0.000 0.792 0.000 80.177 18.646 0.386 420.000 0.000 0.000 0.842 0.000 80.167 18.615 0.376 430.000 0.000 0.000 0.921 0.000 80.001 18.696 0.382 440.000 0.000 0.000 1.033 0.000 79.609 18.962 0.396 450.000 0.000 0.000 1.170 0.000 78.961 19.450 0.420 460.000 0.000 0.000 1.325 0.000 78.163 20.056 0.456 470.000 0.000 0.000 1.513 0.000 77.250 20.746 0.492 480.000 0.000 0.000 1.756 0.000 76.033 21.664 0.547 490.000 0.000 0.000 2.089 0.000 74.266 23.032 0.612 500.000 0.000 0.000 2.498 0.000 72.290 24.551 0.661 510.000 0.000 0.000 3.044 0.000 69.694 26.530 0.731 520.000 0.000 0.000 3.817 0.000 65.486 29.763 0.933 530.000 0.000 0.000 4.687 0.000 60.511 33.644 1.158 540.000 0.000 0.000 5.336 0.000 57.852 35.711 1.100 550.000 0.000 0.000 5.706 0.000 58.595 35.006 0.693 560.000 0.000 0.000 5.796 0.000 60.210 33.807 0.187 570.000 0.000 0.000 5.531 0.000 63.229 31.395 -0.156 580.000 0.000 0.000 4.773 0.000 68.946 26.537 -0.256 590.000 0.000 0.000 3.802 0.000 77.877 18.471 -0.151 600.000 0.000 0.000 2.483 0.000 88.841 8.712 -0.036 610.000 0.000 0.000 1.249 0.000 101.098 -2.679 0.332 620.000 0.000 0.000 0.217 0.000 109.506 -10.045 0.322 630.000 0.000 0.000 -0.481 0.000 126.298 -27.172 1.355 640.000 0.000 0.000 -0.471 0.000 130.045 -30.956 1.381 650.000 0.000 0.000 -0.448 0.000 131.190 -32.082 1.341 1 COMPARISON SPECTRA NUMBER 17 RESIDUAL 380.00 * 2 1 S *-8.4783D-04 390.00 * 2 1 S *-9.6387D-04 400.00 * 2 1 S *-1.2465D-03 410.00 * 2 1 S *-1.4083D-03 420.00 * 2 1 S *-1.4234D-03 430.00 * 2 + + + + + + 1 + + + *-1.6276D-03 440.00 * 2 1 S *-1.7148D-03 450.00 * 2 1 TE *-1.7980D-03 460.00 * 2 1 S *-1.9898D-03 470.00 * 2 1 S *-2.0695D-03 480.00 * 2 1 S *-1.8930D-03 490.00 * 2 1 S *-1.4895D-03 500.00 * 2 1 S *-1.0478D-03 510.00 * 2 1 S *-5.0178D-04 520.00 * 2 1 S *-3.8711D-05 530.00 * 2 1+ S + + + + + + + + * 1.1573D-04 540.00 *2 1S * 3.8040D-04 550.00 * 1S * 5.0383D-04 560.00 *S * 5.1330D-04 570.00 * * 5.8647D-04 580.00 * * 4.6214D-04 590.00 * * 5.0793D-04 600.00 * * 4.4260D-04 610.00 * * 2.8581D-04 620.00 * * 4.0809D-04 630.00 * + + + + + + + + + * 3.5700D-04 640.00 * * 3.9524D-04 650.00 * * 3.3749D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 17 = 1.1621D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 380.000 0.000 0.000 0.459 0.000 88.828 10.594 0.119 390.000 0.000 0.000 0.388 0.000 89.430 10.075 0.107 400.000 0.000 0.000 0.356 0.000 89.805 9.742 0.097 410.000 0.000 0.000 0.357 0.000 89.967 9.585 0.091 420.000 0.000 0.000 0.380 0.000 89.962 9.569 0.089 430.000 0.000 0.000 0.416 0.000 89.872 9.621 0.090 440.000 0.000 0.000 0.468 0.000 89.655 9.783 0.094 450.000 0.000 0.000 0.532 0.000 89.292 10.076 0.100 460.000 0.000 0.000 0.606 0.000 88.842 10.443 0.109 470.000 0.000 0.000 0.696 0.000 88.320 10.866 0.118 480.000 0.000 0.000 0.814 0.000 87.617 11.436 0.132 490.000 0.000 0.000 0.980 0.000 86.571 12.299 0.150 500.000 0.000 0.000 1.187 0.000 85.368 13.281 0.164 510.000 0.000 0.000 1.472 0.000 83.741 14.603 0.184 520.000 0.000 0.000 1.900 0.000 80.994 16.864 0.242 530.000 0.000 0.000 2.416 0.000 77.526 19.746 0.311 540.000 0.000 0.000 2.803 0.000 75.535 21.360 0.302 550.000 0.000 0.000 2.979 0.000 76.026 20.807 0.189 560.000 0.000 0.000 2.987 0.000 77.125 19.838 0.050 570.000 0.000 0.000 2.789 0.000 79.230 18.022 -0.041 580.000 0.000 0.000 2.315 0.000 83.098 14.652 -0.065 590.000 0.000 0.000 1.742 0.000 88.661 9.633 -0.036 600.000 0.000 0.000 1.065 0.000 94.690 4.254 -0.008 610.000 0.000 0.000 0.500 0.000 100.652 -1.222 0.069 620.000 0.000 0.000 0.083 0.000 104.233 -4.380 0.064 630.000 0.000 0.000 -0.170 0.000 110.845 -10.924 0.250 640.000 0.000 0.000 -0.163 0.000 112.142 -12.229 0.250 650.000 0.000 0.000 -0.155 0.000 112.519 -12.605 0.241 1 COMPARISON SPECTRA NUMBER 18 RESIDUAL 380.00 * 2 1 S *-8.2228D-04 390.00 * 2 1 S *-1.3336D-03 400.00 * 2 1 S *-1.7823D-03 410.00 * 2 1 TE *-2.0164D-03 420.00 * 2 1 TE *-2.2306D-03 430.00 * 2 + + + + + + 1 +E + + *-2.6125D-03 440.00 * 2 1 TE *-2.3652D-03 450.00 * 2 1 S *-2.2191D-03 460.00 * 2 1 S *-1.9660D-03 470.00 * 2 1 S *-1.5479D-03 480.00 * 2 1 S *-1.1141D-03 490.00 * 2 1 S *-3.1988D-04 500.00 * 2 1 S * 1.0067D-04 510.00 * 2 1 S * 5.2734D-04 520.00 * 2 1 ET * 1.0264D-03 530.00 *2 +S + + + + + + + + * 1.1311D-03 540.00 * 1S * 9.3253D-04 550.00 * 1S * 6.6582D-04 560.00 *S * 5.5686D-04 570.00 * * 4.0119D-04 580.00 * * 4.1765D-04 590.00 * * 4.0800D-04 600.00 * * 3.9656D-04 610.00 * * 2.5466D-04 620.00 * * 3.8419D-04 630.00 * + + + + + + + + + * 2.3802D-04 640.00 * * 2.6268D-04 650.00 * * 2.8786D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 18 = 1.3408D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 380.000 0.000 0.000 0.248 0.000 93.658 6.056 0.037 390.000 0.000 0.000 0.210 0.000 94.015 5.742 0.033 400.000 0.000 0.000 0.192 0.000 94.236 5.542 0.030 410.000 0.000 0.000 0.193 0.000 94.331 5.448 0.028 420.000 0.000 0.000 0.205 0.000 94.328 5.440 0.027 430.000 0.000 0.000 0.224 0.000 94.276 5.472 0.028 440.000 0.000 0.000 0.253 0.000 94.149 5.570 0.029 450.000 0.000 0.000 0.288 0.000 93.935 5.747 0.031 460.000 0.000 0.000 0.328 0.000 93.669 5.969 0.034 470.000 0.000 0.000 0.378 0.000 93.359 6.227 0.037 480.000 0.000 0.000 0.444 0.000 92.938 6.577 0.041 490.000 0.000 0.000 0.537 0.000 92.306 7.110 0.047 500.000 0.000 0.000 0.654 0.000 91.571 7.724 0.052 510.000 0.000 0.000 0.818 0.000 90.562 8.562 0.059 520.000 0.000 0.000 1.070 0.000 88.825 10.026 0.078 530.000 0.000 0.000 1.386 0.000 86.559 11.953 0.102 540.000 0.000 0.000 1.625 0.000 85.212 13.063 0.100 550.000 0.000 0.000 1.722 0.000 85.526 12.690 0.062 560.000 0.000 0.000 1.716 0.000 86.241 12.026 0.016 570.000 0.000 0.000 1.585 0.000 87.623 10.806 -0.013 580.000 0.000 0.000 1.290 0.000 90.117 8.614 -0.021 590.000 0.000 0.000 0.944 0.000 93.556 5.511 -0.011 600.000 0.000 0.000 0.561 0.000 97.077 2.364 -0.002 610.000 0.000 0.000 0.256 0.000 100.384 -0.661 0.020 620.000 0.000 0.000 0.042 0.000 102.269 -2.330 0.019 630.000 0.000 0.000 -0.083 0.000 105.659 -5.646 0.070 640.000 0.000 0.000 -0.080 0.000 106.294 -6.284 0.070 650.000 0.000 0.000 -0.075 0.000 106.475 -6.467 0.067 1 COMPARISON SPECTRA NUMBER 19 RESIDUAL 380.00 *2 1S *-5.4411D-04 390.00 *2 1S *-8.5308D-04 400.00 *2 1 S *-1.1084D-03 410.00 *2 1 S *-1.4678D-03 420.00 *2 1 S *-1.5645D-03 430.00 * 2 + + + + + + 1+S + + *-1.8892D-03 440.00 * 2 1 S *-1.6458D-03 450.00 * 2 1 S *-1.3139D-03 460.00 * 2 1 S *-1.1146D-03 470.00 * 2 1 S *-7.0808D-04 480.00 * 2 1 S *-4.6171D-04 490.00 *2 1 S * 2.0620D-04 500.00 *2 1S * 4.0476D-04 510.00 *2 1 S * 5.0659D-04 520.00 *2 1S * 7.7913D-04 530.00 * +S + + + + + + + + * 7.6825D-04 540.00 * 1S * 5.5936D-04 550.00 * 1S * 3.0727D-04 560.00 *S * 1.5703D-04 570.00 * * 9.0620D-05 580.00 * * 1.2480D-04 590.00 * * 2.0801D-04 600.00 * * 2.3115D-04 610.00 * * 1.9897D-04 620.00 * * 2.3309D-04 630.00 * + + + + + + + + + * 9.0390D-05 640.00 * * 1.0627D-04 650.00 * * 1.2041D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 19 = 8.7534D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 380.000 0.000 0.000 0.124 0.000 96.738 3.128 0.010 390.000 0.000 0.000 0.105 0.000 96.927 2.960 0.009 400.000 0.000 0.000 0.096 0.000 97.043 2.854 0.008 410.000 0.000 0.000 0.096 0.000 97.092 2.804 0.007 420.000 0.000 0.000 0.102 0.000 97.091 2.800 0.007 430.000 0.000 0.000 0.112 0.000 97.064 2.817 0.007 440.000 0.000 0.000 0.126 0.000 96.997 2.870 0.007 450.000 0.000 0.000 0.144 0.000 96.884 2.964 0.008 460.000 0.000 0.000 0.164 0.000 96.744 3.083 0.009 470.000 0.000 0.000 0.189 0.000 96.580 3.221 0.009 480.000 0.000 0.000 0.223 0.000 96.357 3.410 0.011 490.000 0.000 0.000 0.270 0.000 96.019 3.699 0.012 500.000 0.000 0.000 0.331 0.000 95.623 4.033 0.013 510.000 0.000 0.000 0.415 0.000 95.074 4.495 0.015 520.000 0.000 0.000 0.549 0.000 94.118 5.313 0.021 530.000 0.000 0.000 0.719 0.000 92.842 6.411 0.027 540.000 0.000 0.000 0.850 0.000 92.065 7.058 0.027 550.000 0.000 0.000 0.899 0.000 92.240 6.844 0.017 560.000 0.000 0.000 0.892 0.000 92.643 6.461 0.004 570.000 0.000 0.000 0.818 0.000 93.425 5.762 -0.004 580.000 0.000 0.000 0.657 0.000 94.816 4.533 -0.005 590.000 0.000 0.000 0.472 0.000 96.683 2.848 -0.003 600.000 0.000 0.000 0.275 0.000 98.525 1.200 -0.001 610.000 0.000 0.000 0.124 0.000 100.201 -0.330 0.005 620.000 0.000 0.000 0.020 0.000 101.128 -1.152 0.005 630.000 0.000 0.000 -0.039 0.000 102.768 -2.746 0.017 640.000 0.000 0.000 -0.037 0.000 103.068 -3.047 0.017 650.000 0.000 0.000 -0.035 0.000 103.152 -3.133 0.016 1 COMPARISON SPECTRA NUMBER 20 RESIDUAL 380.00 * S * 2.8583D-03 390.00 * S * 3.6055D-03 400.00 * S * 4.3282D-03 410.00 * *T * 4.9205D-03 420.00 * *T * 4.9503D-03 430.00 * + + + + + + +S + + * 4.9979D-03 440.00 * *T * 5.2138D-03 450.00 * *T * 5.0538D-03 460.00 * *T * 4.8920D-03 470.00 * 1S * 4.6243D-03 480.00 * S * 3.8010D-03 490.00 * *T * 3.2258D-03 500.00 * S * 1.8500D-03 510.00 * S * 3.7469D-04 520.00 * 1S *-5.1263D-04 530.00 * +S + + + + + + + + *-9.6697D-04 540.00 * 1S *-1.0953D-03 550.00 * 1S *-1.1180D-03 560.00 *S *-1.0155D-03 570.00 * *-8.3244D-04 580.00 * *-6.4205D-04 590.00 * *-6.9199D-04 600.00 * *-6.4398D-04 610.00 * *-6.6911D-04 620.00 * *-5.3172D-04 630.00 * + + + + + + + + + *-5.7177D-04 640.00 * *-6.6224D-04 650.00 * *-6.5608D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 20 = 3.1538D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 380.000 0.000 0.000 0.039 0.000 98.944 1.015 0.001 390.000 0.000 0.000 0.033 0.000 99.006 0.960 0.001 400.000 0.000 0.000 0.030 0.000 99.044 0.924 0.001 410.000 0.000 0.000 0.030 0.000 99.061 0.908 0.001 420.000 0.000 0.000 0.032 0.000 99.060 0.907 0.001 430.000 0.000 0.000 0.035 0.000 99.051 0.912 0.001 440.000 0.000 0.000 0.040 0.000 99.030 0.930 0.001 450.000 0.000 0.000 0.045 0.000 98.993 0.961 0.001 460.000 0.000 0.000 0.052 0.000 98.946 1.001 0.001 470.000 0.000 0.000 0.060 0.000 98.892 1.047 0.001 480.000 0.000 0.000 0.071 0.000 98.818 1.110 0.001 490.000 0.000 0.000 0.086 0.000 98.706 1.207 0.001 500.000 0.000 0.000 0.106 0.000 98.573 1.320 0.001 510.000 0.000 0.000 0.133 0.000 98.389 1.476 0.002 520.000 0.000 0.000 0.177 0.000 98.064 1.757 0.002 530.000 0.000 0.000 0.235 0.000 97.623 2.139 0.003 540.000 0.000 0.000 0.279 0.000 97.350 2.369 0.003 550.000 0.000 0.000 0.294 0.000 97.410 2.294 0.002 560.000 0.000 0.000 0.291 0.000 97.549 2.159 0.000 570.000 0.000 0.000 0.266 0.000 97.820 1.915 0.000 580.000 0.000 0.000 0.211 0.000 98.298 1.491 -0.001 590.000 0.000 0.000 0.150 0.000 98.926 0.925 0.000 600.000 0.000 0.000 0.086 0.000 99.529 0.385 0.000 610.000 0.000 0.000 0.038 0.000 100.066 -0.105 0.001 620.000 0.000 0.000 0.006 0.000 100.356 -0.363 0.000 630.000 0.000 0.000 -0.012 0.000 100.866 -0.855 0.002 640.000 0.000 0.000 -0.011 0.000 100.957 -0.947 0.002 650.000 0.000 0.000 -0.011 0.000 100.983 -0.973 0.002