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 ORTHO-CAPAZOXU Zn-solí Jindøich Èapek METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* ZN ABSENT ORTH ABSENT ABSENT ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 ZN(1)ORTH(1).................. 5.0700 VARY VARY 2 ZN(1)ORTH(2).................. 8.9000 VARY VARY NUMBER OF METALS = 1 NUMBER OF LIGANDS = 1 NUMBER OF COMPLEXES = 2 NUMBER OF CONSTANT TO BE VARIED = 2 NUMBER OF SETS OF MOLAR ABSORPTIVITIES TO BE FOUND = 3 THE FOLLOWING#MOL. ABS. OF THE COMPONENT(S) WILL BE VARIED. I.E... ORTH 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 17 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 0.3621 0.3222 0.3128 0.3395 0.3881 0.4536 0.5263 0.6341 0.7690 0.8900 1.0343 1.1385 1.0948 1.0326 0.9983 0.7961 0.4369 0.1808 0.0652 0.0231 0.0084 0.0031 0.0013 0.0007 0.0004 0.0003 0.0003 0.0003 2 0.3691 0.3350 0.3295 0.3564 0.4026 0.4641 0.5312 0.6317 0.7580 0.8708 1.0040 1.1016 1.0583 0.9949 0.9595 0.7703 0.4312 0.1835 0.0683 0.0249 0.0093 0.0035 0.0014 0.0007 0.0003 0.0003 0.0001 0.0001 3 0.3754 0.3467 0.3447 0.3713 0.4149 0.4724 0.5343 0.6279 0.7462 0.8517 0.9743 1.0656 1.0225 0.9597 0.9225 0.7462 0.4266 0.1868 0.0716 0.0269 0.0101 0.0038 0.0014 0.0005 0.0001 0.0000 0.0000 0.0000 4 0.3845 0.3627 0.3653 0.3911 0.4304 0.4822 0.5371 0.6217 0.7295 0.8254 0.9343 1.0153 0.9757 0.9134 0.8752 0.7163 0.4244 0.1949 0.0791 0.0316 0.0129 0.0055 0.0028 0.0016 0.0011 0.0010 0.0009 0.0009 5 0.3926 0.3791 0.3870 0.4116 0.4469 0.4920 0.5390 0.6130 0.7085 0.7932 0.8868 0.9559 0.9192 0.8596 0.8198 0.6783 0.4171 0.2006 0.0850 0.0349 0.0143 0.0058 0.0024 0.0011 0.0005 0.0003 0.0002 0.0002 6 0.3987 0.3906 0.4020 0.4249 0.4568 0.4966 0.5380 0.6047 0.6917 0.7686 0.8523 0.9126 0.8806 0.8222 0.7808 0.6536 0.4162 0.2084 0.0918 0.0390 0.0164 0.0069 0.0029 0.0012 0.0005 0.0003 0.0001 0.0001 7 0.4050 0.4026 0.4173 0.4395 0.4679 0.5025 0.5381 0.5973 0.6755 0.7442 0.8173 0.8704 0.8414 0.7831 0.7401 0.6268 0.4126 0.2140 0.0974 0.0426 0.0184 0.0079 0.0035 0.0016 0.0008 0.0005 0.0003 0.0003 8 0.4114 0.4153 0.4337 0.4550 0.4786 0.5071 0.5361 0.5864 0.6547 0.7142 0.7749 0.8199 0.7949 0.7377 0.6931 0.5958 0.4088 0.2206 0.1037 0.0466 0.0204 0.0089 0.0040 0.0018 0.0009 0.0004 0.0003 0.0002 9 0.4171 0.4268 0.4490 0.4689 0.4881 0.5106 0.5333 0.5754 0.6343 0.6850 0.7337 0.7709 0.7503 0.6943 0.6482 0.5667 0.4053 0.2264 0.1088 0.0497 0.0219 0.0095 0.0042 0.0018 0.0007 0.0003 0.0001 0.0000 10 0.4227 0.4374 0.4638 0.4821 0.4972 0.5145 0.5313 0.5656 0.6158 0.6583 0.6959 0.7258 0.7093 0.6547 0.6074 0.5401 0.4017 0.2304 0.1122 0.0518 0.0232 0.0103 0.0047 0.0022 0.0011 0.0006 0.0004 0.0003 11 0.4271 0.4464 0.4762 0.4933 0.5055 0.5185 0.5303 0.5580 0.6009 0.6363 0.6644 0.6884 0.6749 0.6206 0.5724 0.5168 0.3966 0.2310 0.1125 0.0519 0.0232 0.0103 0.0047 0.0021 0.0010 0.0006 0.0003 0.0002 12 0.4328 0.4580 0.4923 0.5076 0.5159 0.5236 0.5288 0.5481 0.5812 0.6080 0.6238 0.6408 0.6318 0.5781 0.5288 0.4895 0.3922 0.2308 0.1106 0.0503 0.0223 0.0100 0.0046 0.0022 0.0011 0.0007 0.0004 0.0004 13 0.4379 0.4677 0.5059 0.5195 0.5248 0.5284 0.5283 0.5405 0.5659 0.5858 0.5919 0.6036 0.5991 0.5449 0.4953 0.4703 0.3907 0.2288 0.1052 0.0458 0.0197 0.0086 0.0039 0.0018 0.0009 0.0006 0.0003 0.0002 14 0.4413 0.4742 0.5152 0.5286 0.5329 0.5343 0.5308 0.5385 0.5588 0.5739 0.5737 0.5816 0.5781 0.5232 0.4733 0.4561 0.3856 0.2234 0.0989 0.0414 0.0173 0.0074 0.0033 0.0015 0.0008 0.0005 0.0003 0.0002 15 0.4438 0.4791 0.5223 0.5359 0.5397 0.5396 0.5336 0.5379 0.5546 0.5659 0.5609 0.5659 0.5624 0.5069 0.4570 0.4448 0.3805 0.2185 0.0939 0.0381 0.0158 0.0071 0.0036 0.0021 0.0015 0.0013 0.0012 0.0011 16 0.4443 0.4811 0.5259 0.5397 0.5436 0.5426 0.5349 0.5370 0.5512 0.5595 0.5511 0.5535 0.5499 0.4936 0.4435 0.4350 0.3749 0.2130 0.0888 0.0347 0.0140 0.0062 0.0031 0.0019 0.0014 0.0012 0.0011 0.0011 17 0.4427 0.4800 0.5257 0.5399 0.5442 0.5431 0.5350 0.5364 0.5497 0.5568 0.5466 0.5469 0.5424 0.4850 0.4343 0.4278 0.3702 0.2086 0.0847 0.0321 0.0126 0.0055 0.0029 0.0018 0.0014 0.0012 0.0011 0.0010 TRACE= 6.316742 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 28 COLUMNS AND 17 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 6.197139 6.197139 0.119603 27 0.066556 2 0.119272 6.316411 0.000331 26 0.003566 3 0.000297 6.316708 0.000034 25 0.001169 4 0.000033 6.316741 0.000002 24 0.000257 5 0.000001 6.316741 0.000001 23 0.000209 6 0.000000 6.316741 0.000001 22 0.000174 7 0.000000 6.316742 0.000000 21 0.000129 8 0.000000 6.316742 0.000000 20 0.000075 9 0.000000 6.316742 0.000000 19 0.000055 10 0.000000 6.316742 0.000000 18 0.000053 11 0.000000 6.316742 0.000000 17 0.000051 12 0.000000 6.316742 0.000000 16 0.000049 13 0.000000 6.316742 0.000000 15 0.000047 14 0.000000 6.316742 0.000000 14 0.000045 15 0.000000 6.316742 0.000000 13 0.000044 16 0.000000 6.316742 0.000000 12 0.000043 17 0.000000 6.316742 0.000000 11 0.000042 18 0.000000 6.316742 0.000000 10 0.000041 19 0.000000 6.316742 0.000000 9 0.000040 20 0.000000 6.316742 0.000000 8 0.000038 21 0.000000 6.316742 0.000000 7 0.000036 22 0.000000 6.316742 0.000000 6 0.000034 23 0.000000 6.316742 0.000000 5 0.000033 24 0.000000 6.316742 0.000000 4 0.000033 25 0.000000 6.316742 0.000000 3 0.000031 26 0.000000 6.316742 0.000000 2 0.000028 27 0.000000 6.316742 0.000000 1 0.000024 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 1 16 -0.004 17 -0.005 5 17 0.004 13 16 -0.004 17 -0.005 14 17 -0.004 TRACE= 6.315697 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 28 COLUMNS AND 17 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 6.196124 6.196124 0.119573 27 0.066548 2 0.119249 6.315373 0.000324 26 0.003529 3 0.000297 6.315670 0.000027 25 0.001034 4 0.000024 6.315694 0.000003 24 0.000328 5 0.000001 6.315695 0.000001 23 0.000251 6 0.000000 6.315696 0.000001 22 0.000210 7 0.000000 6.315696 0.000001 21 0.000161 8 0.000000 6.315697 0.000000 20 0.000111 9 0.000000 6.315697 0.000000 19 0.000094 10 0.000000 6.315697 0.000000 18 0.000074 11 0.000000 6.315697 0.000000 17 0.000057 12 0.000000 6.315697 0.000000 16 0.000053 13 0.000000 6.315697 0.000000 15 0.000050 14 0.000000 6.315697 0.000000 14 0.000046 15 0.000000 6.315697 0.000000 13 0.000044 16 0.000000 6.315697 0.000000 12 0.000042 17 0.000000 6.315697 0.000000 11 0.000041 18 0.000000 6.315697 0.000000 10 0.000039 19 0.000000 6.315697 0.000000 9 0.000037 20 0.000000 6.315697 0.000000 8 0.000035 21 0.000000 6.315697 0.000000 7 0.000033 22 0.000000 6.315697 0.000000 6 0.000031 23 0.000000 6.315697 0.000000 5 0.000030 24 0.000000 6.315697 0.000000 4 0.000028 25 0.000000 6.315697 0.000000 3 0.000027 26 0.000000 6.315697 0.000000 2 0.000025 27 0.000000 6.315697 0.000000 1 0.000025 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 ORTHO-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 4.0420D-05 0.0000D-01 3.9700D-04 0.0000D-01 4.774 0.198 9.82 0.00 0.00 0.00 0.04********** 2 5.0530D-05 0.0000D-01 3.9700D-04 0.0000D-01 4.773 0.198 7.86 0.00 0.00 0.00 0.04********** 3 6.0640D-05 0.0000D-01 3.9700D-04 0.0000D-01 4.772 0.198 6.55 0.00 0.00 0.00 0.04********** 4 7.6810D-05 0.0000D-01 3.9700D-04 0.0000D-01 4.771 0.198 5.17 0.00 0.00 0.00 0.04********** 5 9.2980D-05 0.0000D-01 3.9700D-04 0.0000D-01 4.769 0.198 4.27 0.00 0.00 0.00 0.04********** 6 1.0910D-04 0.0000D-01 3.9700D-04 0.0000D-01 4.767 0.198 3.64 0.00 0.00 0.00 0.04********** 7 1.2530D-04 0.0000D-01 3.9700D-04 0.0000D-01 4.766 0.198 3.17 0.00 0.00 0.00 0.04********** 8 1.4550D-04 0.0000D-01 3.9700D-04 0.0000D-01 4.764 0.198 2.73 0.00 0.00 0.00 0.04********** 9 1.6570D-04 0.0000D-01 3.9700D-04 0.0000D-01 4.762 0.198 2.40 0.00 0.00 0.00 0.04********** 10 1.8600D-04 0.0000D-01 3.9700D-04 0.0000D-01 4.760 0.198 2.13 0.00 0.00 0.00 0.04********** 11 2.0620D-04 0.0000D-01 3.9700D-04 0.0000D-01 4.758 0.198 1.93 0.00 0.00 0.00 0.04********** 12 2.3650D-04 0.0000D-01 3.9700D-04 0.0000D-01 4.755 0.198 1.68 0.00 0.00 0.00 0.04********** 13 2.7690D-04 0.0000D-01 3.9700D-04 0.0000D-01 4.751 0.198 1.43 0.00 0.00 0.00 0.04********** 14 3.1730D-04 0.0000D-01 3.9700D-04 0.0000D-01 4.747 0.198 1.25 0.00 0.00 0.00 0.05********** 15 3.7800D-04 0.0000D-01 3.9700D-04 0.0000D-01 4.741 0.198 1.05 0.00 0.00 0.00 0.05********** 16 4.9920D-04 0.0000D-01 3.9700D-04 0.0000D-01 4.730 0.198 0.80 0.00 0.00 0.00 0.05********** 17 8.0240D-04 0.0000D-01 3.9700D-04 0.0000D-01 4.703 0.198 0.49 0.00 0.00 0.00 0.05********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.166599D-01 -0.970123D-02 CC = -0.970123D-02 0.644279D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.212044D-03 DE = -0.116259D-03 CK= 0.901942D-05 DE = 0.165886D-04 BC(INVERT) = 0.487270D+03 0.733707D+03 BC(INVERT) = 0.733707D+03 0.125999D+04 CORRELATION MATRIX 0.100000D+01 0.936384D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 2.6977D-03 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 2.6864D-03 1 5.1799 0.0593 SHIFT= 0.1099 2 9.0669 0.0954 SHIFT= 0.1669 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.159762D-01 -0.972338D-02 CC = -0.972338D-02 0.659932D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.525755D-04 DE = -0.120834D-03 CK= -0.350340D-04 DE = 0.202660D-04 BC(INVERT) = 0.606120D+03 0.893052D+03 BC(INVERT) = 0.893052D+03 0.146735D+04 CORRELATION MATRIX 0.100000D+01 0.946959D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 2.6863D-03 1 5.1805 0.0661 SHIFT= 0.0006 2 9.0625 0.1029 SHIFT= -0.0045 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.158924D-01 -0.966390D-02 CC = -0.966390D-02 0.655290D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.229035D-06 DE = -0.121080D-03 CK= 0.636125D-06 DE = 0.203231D-04 BC(INVERT) = 0.609541D+03 0.898921D+03 BC(INVERT) = 0.898921D+03 0.147829D+04 CORRELATION MATRIX 0.100000D+01 0.946979D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 2.6863D-03 1 5.1812 0.0663 SHIFT= 0.0007 2 9.0636 0.1033 SHIFT= 0.0011 3 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.158889D-01 -0.966463D-02 CC = -0.966463D-02 0.655445D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.178334D-06 DE = -0.121101D-03 CK= -0.186036D-06 DE = 0.203449D-04 BC(INVERT) = 0.610407D+03 0.900054D+03 BC(INVERT) = 0.900054D+03 0.147971D+04 CORRELATION MATRIX 0.100000D+01 0.947045D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 2.6863D-03 1 5.1812 0.0664 SHIFT= -0.0001 2 9.0635 0.1033 SHIFT= -0.0001 4 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 4 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 17 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 0.3621 0.3222 0.3128 0.3395 0.3881 0.4536 0.5263 0.6341 0.7690 0.8900 1.0343 1.1385 1.0948 1.0326 0.9983 0.7923 0.4316 0.1808 0.0652 0.0231 0.0084 0.0031 0.0013 0.0007 0.0004 0.0003 0.0003 0.0003 2 0.3691 0.3350 0.3295 0.3564 0.4026 0.4641 0.5312 0.6317 0.7580 0.8708 1.0040 1.1016 1.0583 0.9949 0.9595 0.7703 0.4312 0.1835 0.0683 0.0249 0.0093 0.0035 0.0014 0.0007 0.0003 0.0003 0.0001 0.0001 3 0.3754 0.3467 0.3447 0.3713 0.4149 0.4724 0.5343 0.6279 0.7462 0.8517 0.9743 1.0656 1.0225 0.9597 0.9225 0.7462 0.4266 0.1868 0.0716 0.0269 0.0101 0.0038 0.0014 0.0005 0.0001 0.0000 0.0000 0.0000 4 0.3845 0.3627 0.3653 0.3911 0.4304 0.4822 0.5371 0.6217 0.7295 0.8254 0.9343 1.0153 0.9757 0.9134 0.8752 0.7163 0.4244 0.1949 0.0791 0.0316 0.0129 0.0055 0.0028 0.0016 0.0011 0.0010 0.0009 0.0009 5 0.3926 0.3791 0.3870 0.4116 0.4469 0.4920 0.5390 0.6130 0.7085 0.7932 0.8868 0.9559 0.9192 0.8596 0.8198 0.6783 0.4208 0.2006 0.0850 0.0349 0.0143 0.0058 0.0024 0.0011 0.0005 0.0003 0.0002 0.0002 6 0.3987 0.3906 0.4020 0.4249 0.4568 0.4966 0.5380 0.6047 0.6917 0.7686 0.8523 0.9126 0.8806 0.8222 0.7808 0.6536 0.4162 0.2084 0.0918 0.0390 0.0164 0.0069 0.0029 0.0012 0.0005 0.0003 0.0001 0.0001 7 0.4050 0.4026 0.4173 0.4395 0.4679 0.5025 0.5381 0.5973 0.6755 0.7442 0.8173 0.8704 0.8414 0.7831 0.7401 0.6268 0.4126 0.2140 0.0974 0.0426 0.0184 0.0079 0.0035 0.0016 0.0008 0.0005 0.0003 0.0003 8 0.4114 0.4153 0.4337 0.4550 0.4786 0.5071 0.5361 0.5864 0.6547 0.7142 0.7749 0.8199 0.7949 0.7377 0.6931 0.5958 0.4088 0.2206 0.1037 0.0466 0.0204 0.0089 0.0040 0.0018 0.0009 0.0004 0.0003 0.0002 9 0.4171 0.4268 0.4490 0.4689 0.4881 0.5106 0.5333 0.5754 0.6343 0.6850 0.7337 0.7709 0.7503 0.6943 0.6482 0.5667 0.4053 0.2264 0.1088 0.0497 0.0219 0.0095 0.0042 0.0018 0.0007 0.0003 0.0001 0.0000 10 0.4227 0.4374 0.4638 0.4821 0.4972 0.5145 0.5313 0.5656 0.6158 0.6583 0.6959 0.7258 0.7093 0.6547 0.6074 0.5401 0.4017 0.2304 0.1122 0.0518 0.0232 0.0103 0.0047 0.0022 0.0011 0.0006 0.0004 0.0003 11 0.4271 0.4464 0.4762 0.4933 0.5055 0.5185 0.5303 0.5580 0.6009 0.6363 0.6644 0.6884 0.6749 0.6206 0.5724 0.5168 0.3966 0.2310 0.1125 0.0519 0.0232 0.0103 0.0047 0.0021 0.0010 0.0006 0.0003 0.0002 12 0.4328 0.4580 0.4923 0.5076 0.5159 0.5236 0.5288 0.5481 0.5812 0.6080 0.6238 0.6408 0.6318 0.5781 0.5288 0.4895 0.3922 0.2308 0.1106 0.0503 0.0223 0.0100 0.0046 0.0022 0.0011 0.0007 0.0004 0.0004 13 0.4379 0.4677 0.5059 0.5195 0.5248 0.5284 0.5283 0.5405 0.5659 0.5858 0.5919 0.6036 0.5991 0.5449 0.4953 0.4664 0.3857 0.2288 0.1052 0.0458 0.0197 0.0086 0.0039 0.0018 0.0009 0.0006 0.0003 0.0002 14 0.4413 0.4742 0.5152 0.5286 0.5329 0.5343 0.5308 0.5385 0.5588 0.5739 0.5737 0.5816 0.5781 0.5232 0.4733 0.4561 0.3820 0.2234 0.0989 0.0414 0.0173 0.0074 0.0033 0.0015 0.0008 0.0005 0.0003 0.0002 15 0.4438 0.4791 0.5223 0.5359 0.5397 0.5396 0.5336 0.5379 0.5546 0.5659 0.5609 0.5659 0.5624 0.5069 0.4570 0.4448 0.3805 0.2185 0.0939 0.0381 0.0158 0.0071 0.0036 0.0021 0.0015 0.0013 0.0012 0.0011 16 0.4443 0.4811 0.5259 0.5397 0.5436 0.5426 0.5349 0.5370 0.5512 0.5595 0.5511 0.5535 0.5499 0.4936 0.4435 0.4350 0.3749 0.2130 0.0888 0.0347 0.0140 0.0062 0.0031 0.0019 0.0014 0.0012 0.0011 0.0011 17 0.4427 0.4800 0.5257 0.5399 0.5442 0.5431 0.5350 0.5364 0.5497 0.5568 0.5466 0.5469 0.5424 0.4850 0.4343 0.4278 0.3702 0.2086 0.0847 0.0321 0.0126 0.0055 0.0029 0.0018 0.0014 0.0012 0.0011 0.0010 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 17 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 0.0031 0.0049 0.0062 0.0077 0.0087 0.0091 0.0081 0.0068 0.0049 0.0030 -0.0001 -0.0018 -0.0056 -0.0073 -0.0075 -0.0025 0.0010 -0.0015 -0.0005 -0.0004 -0.0002 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0011 0.0017 0.0020 0.0025 0.0029 0.0032 0.0031 0.0029 0.0025 0.0022 0.0014 0.0001 -0.0016 -0.0012 -0.0014 -0.0018 -0.0011 0.0005 0.0009 0.0006 0.0003 0.0001 0.0001 0.0001 0.0001 0.0001 0.0002 0.0002 3 -0.0002 -0.0005 -0.0009 -0.0010 -0.0008 -0.0006 -0.0002 0.0005 0.0011 0.0017 0.0028 0.0017 0.0024 0.0030 0.0035 0.0014 0.0011 0.0019 0.0019 0.0012 0.0008 0.0005 0.0004 0.0004 0.0004 0.0004 0.0003 0.0003 4 -0.0017 -0.0019 -0.0024 -0.0030 -0.0030 -0.0035 -0.0032 -0.0030 -0.0027 -0.0024 -0.0012 -0.0015 -0.0002 0.0011 0.0009 -0.0011 -0.0006 0.0008 0.0009 0.0005 0.0001 -0.0002 -0.0005 -0.0005 -0.0006 -0.0006 -0.0006 -0.0007 5 -0.0024 -0.0043 -0.0058 -0.0064 -0.0068 -0.0066 -0.0053 -0.0035 -0.0013 0.0006 0.0042 0.0067 0.0089 0.0087 0.0085 0.0058 -0.0007 0.0016 0.0011 0.0009 0.0006 0.0004 0.0003 0.0001 0.0001 0.0001 0.0000 0.0000 6 -0.0016 -0.0026 -0.0034 -0.0036 -0.0046 -0.0049 -0.0045 -0.0040 -0.0031 -0.0024 -0.0014 0.0013 0.0025 0.0022 0.0021 0.0010 0.0002 -0.0002 -0.0002 0.0001 0.0002 0.0001 0.0002 0.0002 0.0001 0.0001 0.0001 0.0001 7 -0.0014 -0.0021 -0.0023 -0.0029 -0.0042 -0.0047 -0.0048 -0.0049 -0.0045 -0.0043 -0.0043 -0.0025 -0.0008 -0.0003 -0.0002 -0.0002 0.0002 -0.0004 -0.0009 -0.0005 -0.0003 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 8 -0.0003 -0.0005 0.0001 -0.0009 -0.0018 -0.0024 -0.0029 -0.0035 -0.0041 -0.0045 -0.0056 -0.0051 -0.0034 -0.0029 -0.0027 -0.0014 -0.0002 -0.0012 -0.0020 -0.0014 -0.0007 -0.0004 -0.0002 -0.0001 -0.0001 0.0000 -0.0001 0.0000 9 0.0006 0.0008 0.0018 0.0010 0.0006 0.0004 -0.0003 -0.0011 -0.0019 -0.0026 -0.0038 -0.0037 -0.0028 -0.0027 -0.0024 -0.0012 -0.0008 -0.0023 -0.0031 -0.0021 -0.0010 -0.0004 -0.0001 0.0000 0.0001 0.0002 0.0001 0.0002 10 0.0008 0.0014 0.0019 0.0016 0.0019 0.0020 0.0016 0.0011 0.0004 0.0001 -0.0008 -0.0008 -0.0008 -0.0013 -0.0010 -0.0002 -0.0010 -0.0028 -0.0036 -0.0026 -0.0015 -0.0008 -0.0004 -0.0003 -0.0002 -0.0001 -0.0001 -0.0001 11 0.0012 0.0018 0.0021 0.0022 0.0026 0.0028 0.0025 0.0022 0.0015 0.0015 0.0009 0.0007 0.0004 0.0000 0.0002 0.0012 0.0006 -0.0011 -0.0022 -0.0018 -0.0010 -0.0005 -0.0003 -0.0001 0.0000 -0.0001 0.0000 0.0000 12 0.0012 0.0013 0.0012 0.0019 0.0029 0.0035 0.0039 0.0043 0.0046 0.0050 0.0056 0.0051 0.0036 0.0031 0.0033 0.0022 0.0003 0.0005 0.0003 -0.0001 -0.0001 -0.0002 -0.0001 -0.0001 -0.0001 -0.0001 0.0000 -0.0001 13 0.0009 0.0015 0.0013 0.0027 0.0038 0.0042 0.0044 0.0046 0.0046 0.0042 0.0042 0.0025 -0.0003 -0.0004 -0.0008 0.0010 0.0015 0.0014 0.0035 0.0026 0.0015 0.0008 0.0004 0.0003 0.0002 0.0001 0.0002 0.0002 14 0.0002 0.0006 0.0002 0.0012 0.0017 0.0017 0.0020 0.0022 0.0023 0.0020 0.0020 0.0003 -0.0017 -0.0013 -0.0018 -0.0035 0.0011 0.0036 0.0057 0.0041 0.0024 0.0013 0.0008 0.0005 0.0004 0.0003 0.0003 0.0003 15 -0.0007 -0.0006 -0.0008 -0.0006 -0.0006 -0.0008 -0.0007 -0.0006 -0.0007 -0.0010 -0.0012 -0.0026 -0.0030 -0.0028 -0.0034 -0.0036 -0.0018 0.0028 0.0039 0.0027 0.0014 0.0005 0.0001 -0.0001 -0.0002 -0.0003 -0.0004 -0.0004 16 -0.0009 -0.0011 -0.0010 -0.0014 -0.0018 -0.0019 -0.0019 -0.0018 -0.0018 -0.0016 -0.0017 -0.0016 -0.0010 -0.0010 -0.0012 -0.0009 -0.0007 -0.0001 -0.0006 -0.0004 -0.0003 -0.0002 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 17 0.0002 -0.0003 -0.0001 -0.0010 -0.0015 -0.0016 -0.0018 -0.0020 -0.0019 -0.0015 -0.0010 0.0012 0.0032 0.0032 0.0039 0.0039 0.0006 -0.0034 -0.0051 -0.0036 -0.0019 -0.0009 -0.0004 -0.0001 0.0000 0.0001 0.0001 0.0001 ***************************************************************************************************************************** STATISTICAL ANALYSIS OF RESIDUALS - - - EACH SPECTRUM HAS 26 DEGREES OF FREEDOM SOLN. ARITH. MEAN MEAN DEVIAT. STAND. DEV. VARIANCE SKEWNESS CURTOSIS ERROR SQ.SUM RFACTOR 1 1.28357D-03 3.25482D-03 4.75423D-03 2.26027D-05 7.99076D-01 2.43515D+00 5.87670D-04 7.92968D-03 2 7.71783D-04 1.27528D-03 1.70343D-03 2.90168D-06 1.19245D+00 2.21411D+00 7.54438D-05 2.90401D-03 3 8.29167D-04 1.13377D-03 1.49890D-03 2.24669D-06 1.52593D+00 2.86329D+00 5.84140D-05 2.61275D-03 4 -1.09707D-03 1.40290D-03 1.81101D-03 3.27976D-06 -1.40732D+00 2.29166D+00 8.52738D-05 3.25133D-03 5 1.88231D-04 3.27417D-03 4.63639D-03 2.14961D-05 4.57531D-01 2.38872D+00 5.58899D-04 8.63341D-03 6 -9.26375D-04 1.68231D-03 2.40872D-03 5.80195D-06 -1.32191D+00 2.54924D+00 1.50851D-04 4.60689D-03 7 -1.68478D-03 1.70160D-03 2.58251D-03 6.66938D-06 -1.61917D+00 2.74435D+00 1.73404D-04 5.07357D-03 8 -1.72782D-03 1.73995D-03 2.50471D-03 6.27357D-06 -1.61010D+00 2.84958D+00 1.63113D-04 5.08573D-03 9 -9.53391D-04 1.36137D-03 1.85238D-03 3.43131D-06 -1.42188D+00 2.48624D+00 8.92141D-05 3.88432D-03 10 -1.97776D-04 1.10940D-03 1.47259D-03 2.16853D-06 -7.15989D-01 2.80841D+00 5.63817D-05 3.17928D-03 11 6.21567D-04 1.12959D-03 1.49415D-03 2.23249D-06 9.81040D-01 2.11499D+00 5.80446D-05 3.30559D-03 12 1.88548D-03 1.95593D-03 2.80692D-03 7.87882D-06 1.51697D+00 2.44726D+00 2.04849D-04 6.40093D-03 13 1.83940D-03 1.94376D-03 2.61064D-03 6.81543D-06 1.46476D+00 2.28996D+00 1.77201D-04 6.09259D-03 14 1.03836D-03 1.62421D-03 2.16479D-03 4.68633D-06 1.23548D+00 3.22635D+00 1.21844D-04 5.11212D-03 15 -5.52777D-04 1.36926D-03 1.86811D-03 3.48983D-06 -3.17839D-01 2.68443D+00 9.07355D-05 4.44675D-03 16 -9.08870D-04 9.08870D-04 1.17166D-03 1.37279D-06 -1.33947D+00 1.89224D+00 3.56925D-05 2.81156D-03 17 -4.08699D-04 1.59139D-03 2.21314D-03 4.89798D-06 -2.59652D-01 2.75057D+00 1.27347D-04 5.34389D-03 ***************************************************************************************************************************** 476 -1.06531D-12 1.67404D-03 2.68633D-03 7.21636D-06 4.11060D-01 4.10946D+00 2.81438D-03 5.01671D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 2.3045E-07 0.0000E-01 3.2810E-04 0.0000E-01 SOLN. 2 3.1474E-07 0.0000E-01 3.1145E-04 0.0000E-01 SOLN. 3 4.1374E-07 0.0000E-01 2.9508E-04 0.0000E-01 SOLN. 4 6.0961E-07 0.0000E-01 2.6954E-04 0.0000E-01 SOLN. 5 8.6427E-07 0.0000E-01 2.4489E-04 0.0000E-01 SOLN. 6 1.1950E-06 0.0000E-01 2.2133E-04 0.0000E-01 SOLN. 7 1.6289E-06 0.0000E-01 1.9881E-04 0.0000E-01 SOLN. 8 2.3605E-06 0.0000E-01 1.7253E-04 0.0000E-01 SOLN. 9 3.3781E-06 0.0000E-01 1.4848E-04 0.0000E-01 SOLN. 10 4.7910E-06 0.0000E-01 1.2673E-04 0.0000E-01 SOLN. 11 6.7103E-06 0.0000E-01 1.0759E-04 0.0000E-01 SOLN. 12 1.0869E-05 0.0000E-01 8.3550E-05 0.0000E-01 SOLN. 13 1.9619E-05 0.0000E-01 5.9453E-05 0.0000E-01 SOLN. 14 3.3015E-05 0.0000E-01 4.2779E-05 0.0000E-01 SOLN. 15 6.2792E-05 0.0000E-01 2.7365E-05 0.0000E-01 SOLN. 16 1.4965E-04 0.0000E-01 1.3914E-05 0.0000E-01 SOLN. 17 4.2632E-04 0.0000E-01 5.5756E-06 0.0000E-01 NSPECIES 1 2 SOLN. 1 1.1475E-05 2.8715E-05 SOLN. 2 1.4877E-05 3.5338E-05 SOLN. 3 1.8528E-05 4.1698E-05 SOLN. 4 2.4937E-05 5.1263E-05 SOLN. 5 3.2121E-05 5.9994E-05 SOLN. 6 4.0142E-05 6.7763E-05 SOLN. 7 4.9149E-05 7.4523E-05 SOLN. 8 6.1808E-05 8.1331E-05 SOLN. 9 7.6121E-05 8.6201E-05 SOLN. 10 9.2146E-05 8.9063E-05 SOLN. 11 1.0957E-04 8.9916E-05 SOLN. 12 1.3781E-04 8.7818E-05 SOLN. 13 1.7702E-04 8.0266E-05 SOLN. 14 2.1435E-04 6.9936E-05 SOLN. 15 2.6078E-04 5.4427E-05 SOLN. 16 3.1601E-04 3.3536E-05 SOLN. 17 3.6074E-04 1.5340E-05 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES ZN(1)ORTH(1) HEADING 2#REFERS TO THE SPECIES ZN(1)ORTH(2) HEADING 3#REFERS TO THE SPECIES ORTH WAVELENGTH 1 2 3 380.00 5.6243D+03 1.1967D+04 4.3772D+03 390.00 6.0906D+03 1.3385D+04 3.6509D+03 400.00 6.6825D+03 1.4665D+04 3.3927D+03 410.00 6.8506D+03 1.4940D+04 3.7969D+03 420.00 6.9046D+03 1.4636D+04 4.5858D+03 430.00 6.8935D+03 1.4127D+04 5.6456D+03 440.00 6.7852D+03 1.3514D+04 6.8063D+03 450.00 6.7968D+03 1.3025D+04 8.4875D+03 460.00 6.9660D+03 1.2716D+04 1.0556D+04 470.00 7.0570D+03 1.2365D+04 1.2417D+04 480.00 6.9282D+03 1.1355D+04 1.4684D+04 490.00 6.9674D+03 1.0686D+04 1.6320D+04 500.00 6.9367D+03 1.0841D+04 1.5575D+04 510.00 6.1946D+03 9.7002D+03 1.4718D+04 520.00 5.5640D+03 8.2282D+03 1.4337D+04 530.00 5.4862D+03 9.0380D+03 1.1174D+04 540.00 4.6854D+03 9.8625D+03 5.6325D+03 550.00 2.5266D+03 7.4132D+03 2.0227D+03 560.00 9.1904D+02 4.3827D+03 5.8070D+02 570.00 2.9978D+02 2.2834D+03 1.3953D+02 580.00 1.0319D+02 1.0866D+03 2.6791D+01 590.00 4.3987D+01 4.9398D+02 9.2170D-01 600.00 2.5644D+01 2.1789D+02 -1.1732D+00 610.00 1.9840D+01 8.5676D+01 1.8809D+00 620.00 1.8144D+01 2.8433D+01 2.7152D+00 630.00 1.7589D+01 3.9818D+00 4.4048D+00 640.00 1.7130D+01 -9.9449D+00 5.1066D+00 650.00 1.6447D+01 -1.4241D+01 5.7921D+00 1Titrace ORTHO-CAPAZOXU Zn-solí Jindøich Èapek STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 3 380.00 3.1138D+00 1.0765D+01 3.0206D+00 390.00 4.8518D+00 1.6773D+01 4.7067D+00 400.00 6.0979D+00 2.1082D+01 5.9156D+00 410.00 7.2465D+00 2.5053D+01 7.0298D+00 420.00 8.4881D+00 2.9345D+01 8.2343D+00 430.00 9.0380D+00 3.1246D+01 8.7677D+00 440.00 8.4026D+00 2.9049D+01 8.1513D+00 450.00 7.7511D+00 2.6797D+01 7.5193D+00 460.00 6.9106D+00 2.3891D+01 6.7039D+00 470.00 6.4481D+00 2.2292D+01 6.2553D+00 480.00 7.0704D+00 2.4444D+01 6.8589D+00 490.00 6.8180D+00 2.3571D+01 6.6141D+00 500.00 7.6698D+00 2.6516D+01 7.4404D+00 510.00 7.8620D+00 2.7180D+01 7.6269D+00 520.00 8.1340D+00 2.8121D+01 7.8907D+00 530.00 5.6392D+00 1.9496D+01 5.4705D+00 540.00 2.1252D+00 7.3472D+00 2.0616D+00 550.00 4.3977D+00 1.5204D+01 4.2662D+00 560.00 6.3533D+00 2.1964D+01 6.1633D+00 570.00 4.5377D+00 1.5688D+01 4.4020D+00 580.00 2.5047D+00 8.6593D+00 2.4298D+00 590.00 1.2807D+00 4.4276D+00 1.2424D+00 600.00 7.9247D-01 2.7397D+00 7.6877D-01 610.00 5.7855D-01 2.0002D+00 5.6125D-01 620.00 5.2553D-01 1.8169D+00 5.0981D-01 630.00 5.2401D-01 1.8116D+00 5.0834D-01 640.00 5.4501D-01 1.8842D+00 5.2871D-01 650.00 5.6158D-01 1.9415D+00 5.4479D-01 1Titrace ORTHO-CAPAZOXU Zn-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 ZN CHARACTER L IS USED TO REPRESENT THE SPECIES ORTH CHARACTER 1 IS USED TO REPRESENT THE SPECIES ZN(1)ORTH(1) CHARACTER 2 IS USED TO REPRESENT THE SPECIES ZN(1)ORTH(2) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 380.00 * 2 L S * 3.0723D-03 390.00 *1 2 L S * 4.9109D-03 400.00 *1 2 L ET * 6.1600D-03 410.00 *1 2 L ET * 7.6657D-03 420.00 *1 2 L ET * 8.7091D-03 430.00 *1 2 + + L + S + + + + + + * 9.1334D-03 440.00 *1 2 L ET * 8.1026D-03 450.00 *1 2 L S * 6.7697D-03 460.00 *1 2 L S * 4.8875D-03 470.00 *1 2 L S * 2.9810D-03 480.00 *1 2 L S *-6.1252D-05 490.00 *1 2 L S *-1.7501D-03 500.00 *1 2 L TE *-5.5986D-03 510.00 *1 2 L S *-7.2665D-03 520.00 * 2 L TE *-7.5111D-03 530.00 * 2 + + + + + L TE + + + + *-2.5344D-03 540.00 * 2 L S * 1.0497D-03 550.00 * 2 L S *-1.5094D-03 560.00 *2L S *-4.6963D-04 570.00 *S *-3.7218D-04 580.00 * *-2.4715D-04 590.00 * *-1.3169D-04 600.00 * *-7.9168D-05 610.00 * *-4.5627D-05 620.00 * *-2.0732D-05 630.00 * + + + + + + + + + * 4.8752D-05 640.00 * * 1.4121D-05 650.00 * * 3.2672D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 4.7542D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 77.870 0.000 3.499 18.631 390.000 0.000 0.000 72.505 0.000 4.230 23.264 400.000 0.000 0.000 69.099 0.000 4.760 26.141 410.000 0.000 0.000 71.049 0.000 4.483 24.468 420.000 0.000 0.000 75.076 0.000 3.953 20.970 430.000 0.000 0.000 79.258 0.000 3.385 17.357 440.000 0.000 0.000 82.738 0.000 2.885 14.377 450.000 0.000 0.000 86.035 0.000 2.410 11.555 460.000 0.000 0.000 88.613 0.000 2.045 9.342 470.000 0.000 0.000 90.332 0.000 1.796 7.872 480.000 0.000 0.000 92.236 0.000 1.522 6.242 490.000 0.000 0.000 93.263 0.000 1.393 5.344 500.000 0.000 0.000 92.894 0.000 1.447 5.659 510.000 0.000 0.000 93.249 0.000 1.373 5.379 520.000 0.000 0.000 94.002 0.000 1.276 4.722 530.000 0.000 0.000 91.915 0.000 1.578 6.506 540.000 0.000 0.000 84.578 0.000 2.461 12.961 550.000 0.000 0.000 73.290 0.000 3.202 23.508 560.000 0.000 0.000 58.279 0.000 3.226 38.495 570.000 0.000 0.000 39.883 0.000 2.997 57.120 580.000 0.000 0.000 21.347 0.000 2.876 75.777 590.000 0.000 0.000 2.017 0.000 3.367 94.616 600.000 0.000 0.000 -6.243 0.000 4.772 101.471 610.000 0.000 0.000 18.673 0.000 6.889 74.439 620.000 0.000 0.000 46.507 0.000 10.869 42.623 630.000 0.000 0.000 82.050 0.000 11.459 6.491 640.000 0.000 0.000 105.610 0.000 12.390 -18.000 650.000 0.000 0.000 113.105 0.000 11.233 -24.338 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 380.00 *1 2 L S * 1.1249D-03 390.00 *1 2 L S * 1.7326D-03 400.00 *1 2 L S * 2.0105D-03 410.00 *1 2 L S * 2.4578D-03 420.00 *1 2 L S * 2.9375D-03 430.00 *1 2 + + L + S + + + + + + * 3.1929D-03 440.00 *1 2 L ET * 3.0588D-03 450.00 *1 2 L S * 2.8504D-03 460.00 *1 2 L S * 2.4578D-03 470.00 *1 2 L ET * 2.2171D-03 480.00 *1 2 L S * 1.3897D-03 490.00 *1 2 L S * 5.8292D-05 500.00 *1 2 L S *-1.5530D-03 510.00 *1 2 L S *-1.1905D-03 520.00 *1 2 L S *-1.4348D-03 530.00 *1 2 + + + + + S + + + + *-1.8132D-03 540.00 *1 2 L S *-1.0574D-03 550.00 * 2 L S * 5.4673D-04 560.00 * * S * 8.8304D-04 570.00 *S * 5.6444D-04 580.00 * * 2.5915D-04 590.00 * * 1.4276D-04 600.00 * * 1.2773D-04 610.00 * * 7.3900D-05 620.00 * * 1.1983D-04 630.00 * + + + + + + + + + * 5.1301D-05 640.00 * * 1.9578D-04 650.00 * * 2.0598D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 1.7034D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 72.909 0.000 4.475 22.616 390.000 0.000 0.000 66.859 0.000 5.328 27.813 400.000 0.000 0.000 63.109 0.000 5.938 30.953 410.000 0.000 0.000 65.246 0.000 5.623 29.131 420.000 0.000 0.000 69.732 0.000 5.015 25.252 430.000 0.000 0.000 74.502 0.000 4.345 21.153 440.000 0.000 0.000 78.561 0.000 3.741 17.698 450.000 0.000 0.000 82.483 0.000 3.155 14.362 460.000 0.000 0.000 85.601 0.000 2.698 11.700 470.000 0.000 0.000 87.709 0.000 2.381 9.910 480.000 0.000 0.000 90.067 0.000 2.030 7.903 490.000 0.000 0.000 91.350 0.000 1.863 6.787 500.000 0.000 0.000 90.888 0.000 1.934 7.178 510.000 0.000 0.000 91.334 0.000 1.836 6.830 520.000 0.000 0.000 92.280 0.000 1.711 6.009 530.000 0.000 0.000 89.668 0.000 2.103 8.229 540.000 0.000 0.000 80.748 0.000 3.209 16.043 550.000 0.000 0.000 67.773 0.000 4.044 28.183 560.000 0.000 0.000 51.761 0.000 3.913 44.326 570.000 0.000 0.000 33.790 0.000 3.468 62.742 580.000 0.000 0.000 17.283 0.000 3.180 79.537 590.000 0.000 0.000 1.560 0.000 3.557 94.883 600.000 0.000 0.000 -4.736 0.000 4.944 99.791 610.000 0.000 0.000 14.987 0.000 7.552 77.461 620.000 0.000 0.000 39.882 0.000 12.730 47.388 630.000 0.000 0.000 77.321 0.000 14.749 7.931 640.000 0.000 0.000 106.466 0.000 17.059 -23.525 650.000 0.000 0.000 116.732 0.000 15.834 -32.566 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 380.00 *1 2 L S *-2.2887D-04 390.00 *1 2 L S *-5.4337D-04 400.00 *1 2 L S *-8.8854D-04 410.00 *1 2 L S *-9.8340D-04 420.00 *1 2 L S *-8.0536D-04 430.00 *1 2 + + L + S + + + + + + *-6.3414D-04 440.00 *1 2 L S *-1.8082D-04 450.00 *1 2 L S * 4.5401D-04 460.00 *1 2 L S * 1.0898D-03 470.00 *1 2 L S * 1.7405D-03 480.00 *1 2 L S * 2.7995D-03 490.00 *1 2 L S * 1.6527D-03 500.00 *1 2 L ET * 2.4278D-03 510.00 *1 2 L S * 2.9965D-03 520.00 *1 2 L S * 3.4773D-03 530.00 *1 2 + + + + L + S + + + + * 1.4131D-03 540.00 *1 2 L S * 1.0919D-03 550.00 * 2 L S * 1.8517D-03 560.00 * * S * 1.8840D-03 570.00 **T * 1.2042D-03 580.00 * * 8.1522D-04 590.00 * * 4.9360D-04 600.00 * * 4.2444D-04 610.00 * * 3.9003D-04 620.00 * * 3.5995D-04 630.00 * + + + + + + + + + * 3.5475D-04 640.00 * * 2.7909D-04 650.00 * * 2.8116D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 1.4989D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 68.166 0.000 5.500 26.334 390.000 0.000 0.000 61.620 0.000 6.455 31.925 400.000 0.000 0.000 57.653 0.000 7.131 35.217 410.000 0.000 0.000 59.904 0.000 6.787 33.310 420.000 0.000 0.000 64.702 0.000 6.117 29.181 430.000 0.000 0.000 69.917 0.000 5.361 24.723 440.000 0.000 0.000 74.451 0.000 4.660 20.889 450.000 0.000 0.000 78.918 0.000 3.968 17.114 460.000 0.000 0.000 82.531 0.000 3.420 14.049 470.000 0.000 0.000 85.005 0.000 3.034 11.962 480.000 0.000 0.000 87.804 0.000 2.601 9.595 490.000 0.000 0.000 89.339 0.000 2.395 8.266 500.000 0.000 0.000 88.784 0.000 2.483 8.733 510.000 0.000 0.000 89.320 0.000 2.361 8.319 520.000 0.000 0.000 90.459 0.000 2.204 7.336 530.000 0.000 0.000 87.327 0.000 2.692 9.981 540.000 0.000 0.000 76.942 0.000 4.019 19.039 550.000 0.000 0.000 62.644 0.000 4.913 32.443 560.000 0.000 0.000 46.170 0.000 4.588 49.242 570.000 0.000 0.000 29.007 0.000 3.913 67.080 580.000 0.000 0.000 14.340 0.000 3.468 82.192 590.000 0.000 0.000 1.254 0.000 3.758 94.987 600.000 0.000 0.000 -3.757 0.000 5.156 98.601 610.000 0.000 0.000 12.347 0.000 8.178 79.475 620.000 0.000 0.000 34.490 0.000 14.472 51.038 630.000 0.000 0.000 72.544 0.000 18.190 9.267 640.000 0.000 0.000 106.903 0.000 22.517 -29.419 650.000 0.000 0.000 120.358 0.000 21.460 -41.818 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 380.00 * 1 2 L S *-1.6630D-03 390.00 * 1 2 L S *-1.9260D-03 400.00 * 1 2 L S *-2.3898D-03 410.00 * 1 2 L S *-2.9942D-03 420.00 * 1 2 L S *-3.0138D-03 430.00 * 1 + + L + S + + + + + + *-3.4800D-03 440.00 * 1 2 L S *-3.1947D-03 450.00 * 1 2 L S *-2.9726D-03 460.00 * 1 2 L S *-2.6675D-03 470.00 * 1 2 L S *-2.3772D-03 480.00 * 1 2 L S *-1.1590D-03 490.00 * 1 2 L S *-1.4934D-03 500.00 * 1 2 L S *-1.9854D-04 510.00 * 1 2 L ET * 1.1035D-03 520.00 * 1 2 L S * 9.2219D-04 530.00 *1 2 + + + + L + S + + + + *-1.1149D-03 540.00 *1 2 L S *-5.6593D-04 550.00 * 2 L S * 7.6931D-04 560.00 * L2 S * 9.1438D-04 570.00 *2S * 5.0362D-04 580.00 * * 6.8700D-05 590.00 * *-2.1968D-04 600.00 * *-5.2442D-04 610.00 * *-5.3204D-04 620.00 * *-5.7691D-04 630.00 * + + + + + + + + + *-6.3766D-04 640.00 * *-6.4383D-04 650.00 * *-6.5423D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 1.8110D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 61.019 0.000 7.254 31.727 390.000 0.000 0.000 54.006 0.000 8.335 37.658 400.000 0.000 0.000 49.891 0.000 9.092 41.017 410.000 0.000 0.000 52.211 0.000 8.715 39.074 420.000 0.000 0.000 57.264 0.000 7.977 34.760 430.000 0.000 0.000 62.937 0.000 7.110 29.953 440.000 0.000 0.000 68.034 0.000 6.275 25.691 450.000 0.000 0.000 73.209 0.000 5.424 21.367 460.000 0.000 0.000 77.510 0.000 4.732 17.758 470.000 0.000 0.000 80.517 0.000 4.234 15.249 480.000 0.000 0.000 83.983 0.000 3.666 12.352 490.000 0.000 0.000 85.908 0.000 3.393 10.698 500.000 0.000 0.000 85.209 0.000 3.511 11.280 510.000 0.000 0.000 85.889 0.000 3.345 10.766 520.000 0.000 0.000 87.332 0.000 3.136 9.533 530.000 0.000 0.000 83.385 0.000 3.788 12.827 540.000 0.000 0.000 70.923 0.000 5.458 23.619 550.000 0.000 0.000 55.169 0.000 6.376 38.455 560.000 0.000 0.000 38.732 0.000 5.671 55.597 570.000 0.000 0.000 23.196 0.000 4.611 72.194 580.000 0.000 0.000 11.025 0.000 3.929 85.047 590.000 0.000 0.000 0.932 0.000 4.113 94.955 600.000 0.000 0.000 -2.752 0.000 5.564 97.187 610.000 0.000 0.000 9.399 0.000 9.173 81.428 620.000 0.000 0.000 27.702 0.000 17.126 55.172 630.000 0.000 0.000 64.877 0.000 23.969 11.154 640.000 0.000 0.000 106.388 0.000 33.017 -39.405 650.000 0.000 0.000 125.772 0.000 33.043 -58.814 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 380.00 * 1 2 L S *-2.4363D-03 390.00 * 1 2L S *-4.3391D-03 400.00 * 1 * TE *-5.7878D-03 410.00 * 1 * TE *-6.4499D-03 420.00 * 1 2 L S *-6.7690D-03 430.00 * 1 + 2 + + TE + + + + + + *-6.6027D-03 440.00 * 1 2 L S *-5.2955D-03 450.00 * 1 2 L S *-3.5063D-03 460.00 * 1 2 L S *-1.2890D-03 470.00 * 1 2 L S * 6.4207D-04 480.00 * 1 2 L S * 4.1674D-03 490.00 * 1 2 L S * 6.6513D-03 500.00 * 1 2 L ET * 8.9039D-03 510.00 * 1 2 L S * 8.6621D-03 520.00 * 1 2 L S * 8.4978D-03 530.00 * 1 2 + + + L+ E+ + + + + * 5.7826D-03 540.00 * 1 2 L S *-7.2758D-04 550.00 *1 2L S * 1.6079D-03 560.00 * L2 S * 1.0645D-03 570.00 *2S * 8.9653D-04 580.00 *S * 5.6324D-04 590.00 * * 3.9235D-04 600.00 * * 2.9445D-04 610.00 * * 1.3512D-04 620.00 * * 8.4807D-05 630.00 * + + + + + + + + + * 7.2749D-05 640.00 * * 3.8423D-05 650.00 * * 1.6284D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 4.6364D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 54.399 0.000 9.168 36.433 390.000 0.000 0.000 47.237 0.000 10.336 42.427 400.000 0.000 0.000 43.153 0.000 11.149 45.698 410.000 0.000 0.000 45.441 0.000 10.754 43.805 420.000 0.000 0.000 50.521 0.000 9.977 39.502 430.000 0.000 0.000 56.396 0.000 9.032 34.572 440.000 0.000 0.000 61.836 0.000 8.086 30.078 450.000 0.000 0.000 67.522 0.000 7.092 25.385 460.000 0.000 0.000 72.376 0.000 6.265 21.359 470.000 0.000 0.000 75.844 0.000 5.654 18.502 480.000 0.000 0.000 79.915 0.000 4.946 15.140 490.000 0.000 0.000 82.209 0.000 4.604 13.187 500.000 0.000 0.000 81.371 0.000 4.754 13.875 510.000 0.000 0.000 82.191 0.000 4.538 13.271 520.000 0.000 0.000 83.927 0.000 4.272 11.800 530.000 0.000 0.000 79.205 0.000 5.101 15.694 540.000 0.000 0.000 65.016 0.000 7.094 27.890 550.000 0.000 0.000 48.504 0.000 7.947 43.549 560.000 0.000 0.000 32.717 0.000 6.792 60.492 570.000 0.000 0.000 18.901 0.000 5.326 75.773 580.000 0.000 0.000 8.740 0.000 4.415 86.845 590.000 0.000 0.000 0.722 0.000 4.518 94.760 600.000 0.000 0.000 -2.111 0.000 6.053 96.058 610.000 0.000 0.000 7.384 0.000 10.216 82.400 620.000 0.000 0.000 22.513 0.000 19.732 57.755 630.000 0.000 0.000 57.299 0.000 30.012 12.689 640.000 0.000 0.000 103.854 0.000 45.694 -49.548 650.000 0.000 0.000 129.851 0.000 48.365 -78.215 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 380.00 * 1 2 L S *-1.6152D-03 390.00 * 1 L 2 S *-2.6075D-03 400.00 * 1 L 2 S *-3.4427D-03 410.00 * 1 L 2 TE *-3.5999D-03 420.00 * 1 * S *-4.5816D-03 430.00 * 1 + 2 L + + S + + + + + + *-4.8592D-03 440.00 * 1 2 L S *-4.4809D-03 450.00 * 1 2 L S *-3.9671D-03 460.00 * 1 2 L S *-3.1049D-03 470.00 * 1 2 L S *-2.4499D-03 480.00 * 1 2 L S *-1.3575D-03 490.00 * 1 2 L ET * 1.3312D-03 500.00 * 1 2 L S * 2.5464D-03 510.00 * 1 2 L S * 2.1705D-03 520.00 * 1 2 L S * 2.1171D-03 530.00 * 1 2 + + + L + ET + + + + + * 9.7502D-04 540.00 * 1 2 L S * 2.0135D-04 550.00 *1 L2 S *-2.1186D-04 560.00 *L 2 S *-2.4331D-04 570.00 * S * 1.3396D-04 580.00 *S * 1.7354D-04 590.00 * * 1.1772D-04 600.00 * * 1.7579D-04 610.00 * * 1.8963D-04 620.00 * * 1.4469D-04 630.00 * + + + + + + + + + * 8.6262D-05 640.00 * * 1.2651D-04 650.00 * * 9.3483D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 2.4087D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 48.309 0.000 11.258 40.434 390.000 0.000 0.000 41.237 0.000 12.477 46.287 400.000 0.000 0.000 37.304 0.000 13.326 49.369 410.000 0.000 0.000 39.495 0.000 12.924 47.580 420.000 0.000 0.000 44.441 0.000 12.135 43.424 430.000 0.000 0.000 50.313 0.000 11.142 38.545 440.000 0.000 0.000 55.907 0.000 10.108 33.984 450.000 0.000 0.000 61.917 0.000 8.993 29.090 460.000 0.000 0.000 67.182 0.000 8.041 24.777 470.000 0.000 0.000 71.025 0.000 7.321 21.654 480.000 0.000 0.000 75.625 0.000 6.471 17.904 490.000 0.000 0.000 78.254 0.000 6.059 15.687 500.000 0.000 0.000 77.287 0.000 6.243 16.470 510.000 0.000 0.000 78.240 0.000 5.973 15.788 520.000 0.000 0.000 80.251 0.000 5.649 14.101 530.000 0.000 0.000 74.813 0.000 6.662 18.526 540.000 0.000 0.000 59.278 0.000 8.943 31.778 550.000 0.000 0.000 42.579 0.000 9.646 47.775 560.000 0.000 0.000 27.796 0.000 7.978 64.226 570.000 0.000 0.000 15.626 0.000 6.089 78.286 580.000 0.000 0.000 7.084 0.000 4.949 87.967 590.000 0.000 0.000 0.576 0.000 4.982 94.442 600.000 0.000 0.000 -1.672 0.000 6.627 95.045 610.000 0.000 0.000 5.932 0.000 11.348 82.721 620.000 0.000 0.000 18.457 0.000 22.369 59.174 630.000 0.000 0.000 49.975 0.000 36.194 13.831 640.000 0.000 0.000 98.800 0.000 60.107 -58.907 650.000 0.000 0.000 131.189 0.000 67.565 -98.754 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 380.00 * 1 * S *-1.3923D-03 390.00 * 1 L 2 S *-2.1149D-03 400.00 * 1 L 2 S *-2.3294D-03 410.00 * 1 L 2 S *-2.9214D-03 420.00 * 1 L 2 S *-4.2331D-03 430.00 * 1 + 2L + + S + + + + + + *-4.7385D-03 440.00 * 1 2 L S *-4.7507D-03 450.00 * 1 2 L S *-4.8689D-03 460.00 * 1 2 L S *-4.5445D-03 470.00 * 1 2 L S *-4.2974D-03 480.00 * 1 2 L S *-4.2983D-03 490.00 * 1 2 L S *-2.5291D-03 500.00 * 1 2 L S *-8.4055D-04 510.00 * 1 2 L S *-3.4260D-04 520.00 * 1 2 L S *-1.9205D-04 530.00 * 1 2+ + + L + S + + + + + *-1.8406D-04 540.00 * 1 2 L S * 2.3552D-04 550.00 *1 L 2 S *-4.0595D-04 560.00 *L 2 S *-9.2848D-04 570.00 * 2S *-4.9765D-04 580.00 *S *-3.0757D-04 590.00 * *-1.4680D-04 600.00 * *-8.1628D-05 610.00 * *-6.8707D-05 620.00 * *-9.7008D-05 630.00 * + + + + + + + + + *-9.6688D-05 640.00 * *-7.9029D-05 650.00 * *-1.2208D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 2.5825D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 42.691 0.000 13.561 43.748 390.000 0.000 0.000 35.885 0.000 14.799 49.316 400.000 0.000 0.000 32.183 0.000 15.671 52.146 410.000 0.000 0.000 34.234 0.000 15.270 50.496 420.000 0.000 0.000 38.932 0.000 14.491 46.577 430.000 0.000 0.000 44.646 0.000 13.477 41.877 440.000 0.000 0.000 50.233 0.000 12.380 37.386 450.000 0.000 0.000 56.395 0.000 11.165 32.441 460.000 0.000 0.000 61.931 0.000 10.103 27.965 470.000 0.000 0.000 66.060 0.000 9.282 24.658 480.000 0.000 0.000 71.098 0.000 8.293 20.609 490.000 0.000 0.000 74.020 0.000 7.813 18.168 500.000 0.000 0.000 72.939 0.000 8.031 19.030 510.000 0.000 0.000 74.013 0.000 7.701 18.285 520.000 0.000 0.000 76.273 0.000 7.318 16.409 530.000 0.000 0.000 70.197 0.000 8.520 21.283 540.000 0.000 0.000 53.705 0.000 11.045 35.250 550.000 0.000 0.000 37.277 0.000 11.511 51.211 560.000 0.000 0.000 23.695 0.000 9.271 67.035 570.000 0.000 0.000 13.046 0.000 6.929 80.025 580.000 0.000 0.000 5.829 0.000 5.550 88.621 590.000 0.000 0.000 0.468 0.000 5.521 94.011 600.000 0.000 0.000 -1.351 0.000 7.300 94.051 610.000 0.000 0.000 4.835 0.000 12.608 82.557 620.000 0.000 0.000 15.204 0.000 25.116 59.680 630.000 0.000 0.000 42.991 0.000 42.441 14.568 640.000 0.000 0.000 90.969 0.000 75.438 -66.407 650.000 0.000 0.000 128.146 0.000 89.960 -118.105 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 380.00 * 1 L 2 S *-3.3624D-04 390.00 * 1 L 2 S *-4.9848D-04 400.00 * 1 L 2 S * 1.3999D-04 410.00 * 1 L 2 S *-8.6282D-04 420.00 * 1 L 2 TE *-1.7543D-03 430.00 * 1 + L 2 + + S + + + + + + *-2.3877D-03 440.00 * 1 2 L S *-2.9366D-03 450.00 * 1 2 L TE *-3.5319D-03 460.00 * 1 2 L TE *-4.0625D-03 470.00 * 1 2 L S *-4.5430D-03 480.00 * 1 2 L S *-5.6241D-03 490.00 * 1 2 L TE *-5.0672D-03 500.00 * 1 2 L S *-3.3729D-03 510.00 * 1 2 L TE *-2.9123D-03 520.00 * 1 2 L S *-2.7453D-03 530.00 * 1 + + L + + S + + + + + *-1.3868D-03 540.00 * 1 2 L S *-2.2895D-04 550.00 * 1 L 2 S *-1.2029D-03 560.00 *L 2 S *-2.0377D-03 570.00 * 2S *-1.3939D-03 580.00 *S *-7.2342D-04 590.00 * *-3.7540D-04 600.00 * *-2.1751D-04 610.00 * *-1.1326D-04 620.00 * *-1.2732D-04 630.00 * + + + + + + + + + * 2.9853D-05 640.00 * *-7.6067D-05 650.00 * *-3.0186D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 2.5047D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 36.376 0.000 16.744 46.879 390.000 0.000 0.000 30.067 0.000 17.969 51.964 400.000 0.000 0.000 26.714 0.000 18.851 54.435 410.000 0.000 0.000 28.561 0.000 18.461 52.978 420.000 0.000 0.000 32.852 0.000 17.720 49.427 430.000 0.000 0.000 38.211 0.000 16.715 45.074 440.000 0.000 0.000 43.609 0.000 15.575 40.816 450.000 0.000 0.000 49.744 0.000 14.271 35.985 460.000 0.000 0.000 55.424 0.000 13.103 31.474 470.000 0.000 0.000 59.772 0.000 12.170 28.058 480.000 0.000 0.000 65.208 0.000 11.022 23.770 490.000 0.000 0.000 68.418 0.000 10.464 21.118 500.000 0.000 0.000 67.219 0.000 10.725 22.056 510.000 0.000 0.000 68.424 0.000 10.317 21.259 520.000 0.000 0.000 70.943 0.000 9.863 19.193 530.000 0.000 0.000 64.219 0.000 11.295 24.485 540.000 0.000 0.000 47.093 0.000 14.034 38.872 550.000 0.000 0.000 31.495 0.000 14.093 54.412 560.000 0.000 0.000 19.513 0.000 11.063 69.424 570.000 0.000 0.000 10.544 0.000 8.116 81.340 580.000 0.000 0.000 4.651 0.000 6.418 88.931 590.000 0.000 0.000 0.369 0.000 6.315 93.316 600.000 0.000 0.000 -1.060 0.000 8.297 92.763 610.000 0.000 0.000 3.809 0.000 14.395 81.796 620.000 0.000 0.000 12.004 0.000 28.737 59.258 630.000 0.000 0.000 35.005 0.000 50.077 14.917 640.000 0.000 0.000 77.901 0.000 93.615 -71.516 650.000 0.000 0.000 116.517 0.000 118.532 -135.049 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 380.00 * 1 L 2 S * 5.9483D-04 390.00 * 1L 2 S * 7.8096D-04 400.00 * * 2 ET * 1.7610D-03 410.00 * 1L 2 S * 9.7483D-04 420.00 * 1 L 2 S * 5.8561D-04 430.00 * 1 + L 2 + + S + + + + + + * 3.8304D-04 440.00 * 1 L 2 S *-2.9154D-04 450.00 * 1 2 L S *-1.1318D-03 460.00 * 1 2 L S *-1.9323D-03 470.00 * 1 2 L S *-2.5558D-03 480.00 * 1 2 L S *-3.7730D-03 490.00 * 1 2 L S *-3.7381D-03 500.00 * 1 2 L TE *-2.8356D-03 510.00 * 1 2 L S *-2.6950D-03 520.00 * 1 2 L S *-2.4206D-03 530.00 * 1 +2 + L + +S + + + + + *-1.2411D-03 540.00 * 1 * S *-7.6494D-04 550.00 * 1 L 2 S *-2.3279D-03 560.00 ** 2 S *-3.0729D-03 570.00 * 2S *-2.1072D-03 580.00 *S *-1.0109D-03 590.00 * *-3.7884D-04 600.00 * *-1.2917D-04 610.00 * * 1.6614D-05 620.00 * * 1.3858D-04 630.00 * + + + + + + + + + * 1.6256D-04 640.00 * * 1.3857D-04 650.00 * * 1.7511D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 1.8524D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 30.808 0.000 20.294 48.897 390.000 0.000 0.000 25.102 0.000 21.469 53.429 400.000 0.000 0.000 22.127 0.000 22.344 55.529 410.000 0.000 0.000 23.756 0.000 21.974 54.270 420.000 0.000 0.000 27.588 0.000 21.295 51.117 430.000 0.000 0.000 32.481 0.000 20.333 47.186 440.000 0.000 0.000 37.540 0.000 19.187 43.273 450.000 0.000 0.000 43.450 0.000 17.839 38.711 460.000 0.000 0.000 49.075 0.000 16.603 34.322 470.000 0.000 0.000 53.490 0.000 15.585 30.924 480.000 0.000 0.000 59.142 0.000 14.306 26.552 490.000 0.000 0.000 62.538 0.000 13.688 23.773 500.000 0.000 0.000 61.258 0.000 13.987 24.754 510.000 0.000 0.000 62.562 0.000 13.500 23.939 520.000 0.000 0.000 65.267 0.000 12.986 21.747 530.000 0.000 0.000 58.096 0.000 14.623 27.280 540.000 0.000 0.000 40.932 0.000 17.457 41.611 550.000 0.000 0.000 26.538 0.000 16.995 56.467 560.000 0.000 0.000 16.147 0.000 13.101 70.751 570.000 0.000 0.000 8.619 0.000 9.494 81.887 580.000 0.000 0.000 3.770 0.000 7.445 88.784 590.000 0.000 0.000 0.297 0.000 7.269 92.434 600.000 0.000 0.000 -0.847 0.000 9.494 91.353 610.000 0.000 0.000 3.044 0.000 16.461 80.495 620.000 0.000 0.000 9.519 0.000 32.611 57.871 630.000 0.000 0.000 27.995 0.000 57.313 14.692 640.000 0.000 0.000 62.928 0.000 108.220 -71.148 650.000 0.000 0.000 97.241 0.000 141.565 -138.806 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 380.00 * 1L 2 ET * 7.7184D-04 390.00 * L 1 2 S * 1.3693D-03 400.00 * L 1 2 S * 1.8650D-03 410.00 * L 1 2 S * 1.6273D-03 420.00 * L1 2 S * 1.9395D-03 430.00 * 1+ 2 + + S + + + + + + * 2.0496D-03 440.00 * 1 L 2 ET * 1.5857D-03 450.00 * 1 L2 S * 1.0654D-03 460.00 * 1 2 L S * 4.1840D-04 470.00 * 1 2 L S * 7.0813D-05 480.00 * 1 2 L TE *-7.9087D-04 490.00 * 1 2 L S *-7.5266D-04 500.00 * 1 2 L TE *-7.5370D-04 510.00 * 1 2 L TE *-1.3222D-03 520.00 * 1 2 L S *-1.0426D-03 530.00 * 1 +2 + + S+ + + + + + *-2.3256D-04 540.00 * 1 L 2 S *-9.6451D-04 550.00 * * 2 S *-2.8207D-03 560.00 ** 2 TE *-3.5739D-03 570.00 * 2S *-2.5630D-03 580.00 *S *-1.4830D-03 590.00 * *-7.6331D-04 600.00 * *-4.1928D-04 610.00 * *-2.7998D-04 620.00 * *-1.9943D-04 630.00 * + + + + + + + + + *-9.8340D-05 640.00 * *-1.3471D-04 650.00 * *-1.0572D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 1.4726D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 25.937 0.000 24.232 49.832 390.000 0.000 0.000 20.879 0.000 25.326 53.796 400.000 0.000 0.000 18.281 0.000 26.182 55.536 410.000 0.000 0.000 19.695 0.000 25.839 54.466 420.000 0.000 0.000 23.053 0.000 25.238 51.708 430.000 0.000 0.000 27.424 0.000 24.348 48.227 440.000 0.000 0.000 32.049 0.000 23.231 44.720 450.000 0.000 0.000 37.583 0.000 21.884 40.533 460.000 0.000 0.000 42.984 0.000 20.625 36.391 470.000 0.000 0.000 47.324 0.000 19.556 33.119 480.000 0.000 0.000 53.008 0.000 18.185 28.808 490.000 0.000 0.000 56.478 0.000 17.533 25.989 500.000 0.000 0.000 55.157 0.000 17.862 26.981 510.000 0.000 0.000 56.522 0.000 17.298 26.180 520.000 0.000 0.000 59.329 0.000 16.742 23.930 530.000 0.000 0.000 51.937 0.000 18.541 29.522 540.000 0.000 0.000 35.268 0.000 21.332 43.400 550.000 0.000 0.000 22.302 0.000 20.256 57.442 560.000 0.000 0.000 13.414 0.000 15.436 71.150 570.000 0.000 0.000 7.111 0.000 11.108 81.781 580.000 0.000 0.000 3.095 0.000 8.669 88.236 590.000 0.000 0.000 0.243 0.000 8.415 91.342 600.000 0.000 0.000 -0.688 0.000 10.930 89.758 610.000 0.000 0.000 2.458 0.000 18.853 78.689 620.000 0.000 0.000 7.565 0.000 36.759 55.676 630.000 0.000 0.000 22.032 0.000 63.971 13.997 640.000 0.000 0.000 48.300 0.000 117.805 -66.105 650.000 0.000 0.000 74.806 0.000 154.455 -129.261 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 380.00 * L 1 2 S * 1.2177D-03 390.00 * L 1 2 S * 1.8157D-03 400.00 * L 1 2 ET * 2.1486D-03 410.00 * L 1 2 S * 2.2060D-03 420.00 * L 1 2 S * 2.5640D-03 430.00 * L + 2 + + S + + + + + + * 2.8349D-03 440.00 * * 2 ET * 2.4965D-03 450.00 * 1 L 2 ET * 2.1640D-03 460.00 * 1 * S * 1.5112D-03 470.00 * 1 2 L S * 1.4681D-03 480.00 * 1 2 L S * 9.0156D-04 490.00 * 1 2 L S * 6.6685D-04 500.00 * 1 2 L S * 4.0664D-04 510.00 * 1 2 L S * 3.2748D-05 520.00 * 1 2 L S * 2.3051D-04 530.00 * 1 +2 L + + S + + + + + + * 1.1902D-03 540.00 * 1L 2 S * 6.3073D-04 550.00 * L1 2 S *-1.1130D-03 560.00 *1 2 S *-2.1620D-03 570.00 * 2S *-1.7713D-03 580.00 *S *-1.0449D-03 590.00 * *-5.3154D-04 600.00 * *-2.8952D-04 610.00 * *-1.0417D-04 620.00 * *-4.2303D-05 630.00 * + + + + + + + + + *-5.3662D-05 640.00 * * 3.3744D-06 650.00 * * 2.6686D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 1.4942D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 21.771 0.000 28.489 49.740 390.000 0.000 0.000 17.353 0.000 29.481 53.167 400.000 0.000 0.000 15.110 0.000 30.309 54.582 410.000 0.000 0.000 16.324 0.000 29.995 53.681 420.000 0.000 0.000 19.229 0.000 29.484 51.287 430.000 0.000 0.000 23.070 0.000 28.688 48.243 440.000 0.000 0.000 27.214 0.000 27.629 45.156 450.000 0.000 0.000 32.279 0.000 26.325 41.397 460.000 0.000 0.000 37.331 0.000 25.088 37.582 470.000 0.000 0.000 41.477 0.000 24.006 34.517 480.000 0.000 0.000 47.021 0.000 22.593 30.387 490.000 0.000 0.000 50.454 0.000 21.937 27.608 500.000 0.000 0.000 49.134 0.000 22.286 28.580 510.000 0.000 0.000 50.520 0.000 21.655 27.826 520.000 0.000 0.000 53.338 0.000 21.081 25.582 530.000 0.000 0.000 45.958 0.000 22.978 31.064 540.000 0.000 0.000 30.207 0.000 25.590 44.203 550.000 0.000 0.000 18.745 0.000 23.845 57.411 560.000 0.000 0.000 11.212 0.000 18.071 70.717 570.000 0.000 0.000 5.930 0.000 12.974 81.096 580.000 0.000 0.000 2.576 0.000 10.105 87.319 590.000 0.000 0.000 0.201 0.000 9.769 90.029 600.000 0.000 0.000 -0.567 0.000 12.614 87.952 610.000 0.000 0.000 2.008 0.000 21.567 76.425 620.000 0.000 0.000 6.040 0.000 41.103 52.857 630.000 0.000 0.000 17.176 0.000 69.849 12.975 640.000 0.000 0.000 35.860 0.000 122.501 -58.361 650.000 0.000 0.000 54.433 0.000 157.413 -111.846 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 380.00 * L 1 2 S * 1.1561D-03 390.00 * L 1 2 S * 1.3301D-03 400.00 * L 1 2 S * 1.1704D-03 410.00 * L 1 2 S * 1.9289D-03 420.00 * L 1 2 ET * 2.8593D-03 430.00 * L + 1 2 + + S + + + + + + * 3.5348D-03 440.00 * L 1 2 ET * 3.9199D-03 450.00 * L 1 2 S * 4.2517D-03 460.00 * L1 2 S * 4.6246D-03 470.00 * 1* S * 4.9773D-03 480.00 * 12 L ET * 5.6161D-03 490.00 * * L ET * 5.0944D-03 500.00 * * L S * 3.6422D-03 510.00 * * L S * 3.0742D-03 520.00 * 21 L ET * 3.2705D-03 530.00 * +2 L + + ET + + + + + + * 2.2142D-03 540.00 * L 1 2 S * 3.1812D-04 550.00 * L 1 2 S * 5.0536D-04 560.00 *1 2 S * 2.9159D-04 570.00 * 2S *-1.0793D-04 580.00 *S *-1.4684D-04 590.00 * *-1.9518D-04 600.00 * *-1.3107D-04 610.00 * *-1.3778D-04 620.00 * *-6.5589D-05 630.00 * + + + + + + + + + *-7.7935D-05 640.00 * *-2.1024D-05 650.00 * *-1.0301D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 2.8069D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 16.687 0.000 35.365 47.948 390.000 0.000 0.000 13.149 0.000 36.182 50.670 400.000 0.000 0.000 11.373 0.000 36.952 51.675 410.000 0.000 0.000 12.327 0.000 36.687 50.985 420.000 0.000 0.000 14.624 0.000 36.318 49.058 430.000 0.000 0.000 17.717 0.000 35.684 46.599 440.000 0.000 0.000 21.136 0.000 34.755 44.109 450.000 0.000 0.000 25.420 0.000 33.577 41.002 460.000 0.000 0.000 29.809 0.000 32.447 37.744 470.000 0.000 0.000 33.511 0.000 31.414 35.075 480.000 0.000 0.000 38.595 0.000 30.036 31.370 490.000 0.000 0.000 41.798 0.000 29.435 28.767 500.000 0.000 0.000 40.548 0.000 29.788 29.665 510.000 0.000 0.000 41.894 0.000 29.085 29.022 520.000 0.000 0.000 44.576 0.000 28.535 26.890 530.000 0.000 0.000 37.595 0.000 30.445 31.960 540.000 0.000 0.000 23.738 0.000 32.572 43.689 550.000 0.000 0.000 14.467 0.000 29.806 55.727 560.000 0.000 0.000 8.663 0.000 22.615 68.722 570.000 0.000 0.000 4.599 0.000 16.298 79.104 580.000 0.000 0.000 2.001 0.000 12.710 85.289 590.000 0.000 0.000 0.156 0.000 12.242 87.603 600.000 0.000 0.000 -0.434 0.000 15.658 84.776 610.000 0.000 0.000 1.509 0.000 26.252 72.239 620.000 0.000 0.000 4.342 0.000 47.863 47.795 630.000 0.000 0.000 11.714 0.000 77.156 11.130 640.000 0.000 0.000 22.291 0.000 123.337 -45.629 650.000 0.000 0.000 32.262 0.000 151.114 -83.377 1 COMPARISON SPECTRA NUMBER 13 RESIDUAL 380.00 * L 21 S * 9.3243D-04 390.00 * L * S * 1.4701D-03 400.00 * L * S * 1.3231D-03 410.00 * L * S * 2.7459D-03 420.00 * L * S * 3.7864D-03 430.00 * L + 21 + + ET+ + + + + + * 4.1810D-03 440.00 * L 2 1 ET * 4.4045D-03 450.00 * L 2 1 S * 4.6356D-03 460.00 * L 2 1 S * 4.6127D-03 470.00 * L 2 1 ET * 4.2184D-03 480.00 * L2 1 S * 4.2492D-03 490.00 * 2 L 1 S * 2.5314D-03 500.00 * 2L 1 S *-3.3894D-04 510.00 * 2L 1 S *-3.7106D-04 520.00 * 2 L 1 S *-7.5111D-04 530.00 * L+ 1 + + S + + + + + + * 1.0343D-03 540.00 * L 21 S * 1.5161D-03 550.00 *L 1 2 S * 1.3804D-03 560.00 * 1 2 S * 3.5006D-03 570.00 * 2S * 2.6386D-03 580.00 *S * 1.5013D-03 590.00 * * 8.0316D-04 600.00 * * 4.4775D-04 610.00 * * 2.7912D-04 620.00 * * 2.1977D-04 630.00 * + + + + + + + + + * 1.3162D-04 640.00 * * 2.0244D-04 650.00 * * 2.1832D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 13 = 2.6106D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 11.742 0.000 44.920 43.338 390.000 0.000 0.000 9.160 0.000 45.499 45.341 400.000 0.000 0.000 7.874 0.000 46.176 45.950 410.000 0.000 0.000 8.558 0.000 45.976 45.466 420.000 0.000 0.000 10.213 0.000 45.782 44.005 430.000 0.000 0.000 12.478 0.000 45.366 42.155 440.000 0.000 0.000 15.040 0.000 44.643 40.316 450.000 0.000 0.000 18.328 0.000 43.700 37.972 460.000 0.000 0.000 21.781 0.000 42.795 35.424 470.000 0.000 0.000 24.774 0.000 41.921 33.306 480.000 0.000 0.000 28.996 0.000 40.732 30.272 490.000 0.000 0.000 31.694 0.000 40.289 28.017 500.000 0.000 0.000 30.621 0.000 40.605 28.774 510.000 0.000 0.000 31.817 0.000 39.872 28.311 520.000 0.000 0.000 34.126 0.000 39.432 26.442 530.000 0.000 0.000 28.139 0.000 41.134 30.727 540.000 0.000 0.000 17.121 0.000 42.405 40.474 550.000 0.000 0.000 10.344 0.000 38.472 51.184 560.000 0.000 0.000 6.289 0.000 29.633 64.078 570.000 0.000 0.000 3.391 0.000 21.691 74.918 580.000 0.000 0.000 1.488 0.000 17.058 81.454 590.000 0.000 0.000 0.115 0.000 16.396 83.489 600.000 0.000 0.000 -0.318 0.000 20.672 79.645 610.000 0.000 0.000 1.065 0.000 33.445 65.490 620.000 0.000 0.000 2.854 0.000 56.791 40.354 630.000 0.000 0.000 7.087 0.000 84.263 8.649 640.000 0.000 0.000 11.964 0.000 119.492 -31.456 650.000 0.000 0.000 16.299 0.000 137.805 -54.104 1 COMPARISON SPECTRA NUMBER 14 RESIDUAL 380.00 * L 2 1 S * 1.8085D-04 390.00 * L 2 1 S * 5.6193D-04 400.00 * L 2 1 S * 2.2489D-04 410.00 * L 2 1 S * 1.1927D-03 420.00 * L 2 1 S * 1.6504D-03 430.00 * L + 2 +1 + S+ + + + + + * 1.7059D-03 440.00 * L 2 1 ET * 1.9512D-03 450.00 * L 2 1 S * 2.2175D-03 460.00 * L 2 1 ET * 2.3465D-03 470.00 * L 2 1 S * 2.0003D-03 480.00 * L 2 1 S * 1.9586D-03 490.00 * * 1 S * 3.0231D-04 500.00 * L 2 1 S *-1.6546D-03 510.00 * * 1 S *-1.3091D-03 520.00 * * 1 S *-1.7825D-03 530.00 * L 2+ 1 + + S + + + + + + *-3.4557D-03 540.00 * L 2 1 S * 1.1130D-03 550.00 *L * S * 3.6170D-03 560.00 * 1 2 S * 5.7131D-03 570.00 * 2S * 4.1237D-03 580.00 *S * 2.3532D-03 590.00 * * 1.3149D-03 600.00 * * 7.9554D-04 610.00 * * 5.4434D-04 620.00 * * 3.8677D-04 630.00 * + + + + + + + + + * 3.3896D-04 640.00 * * 3.3255D-04 650.00 * * 3.4990D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 14 = 2.1648D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 8.398 0.000 54.068 37.534 390.000 0.000 0.000 6.514 0.000 54.446 39.040 400.000 0.000 0.000 5.575 0.000 55.025 39.399 410.000 0.000 0.000 6.070 0.000 54.879 39.050 420.000 0.000 0.000 7.267 0.000 54.819 37.914 430.000 0.000 0.000 8.921 0.000 54.583 36.496 440.000 0.000 0.000 10.821 0.000 54.054 35.125 450.000 0.000 0.000 13.296 0.000 53.349 33.356 460.000 0.000 0.000 15.934 0.000 52.686 31.380 470.000 0.000 0.000 18.263 0.000 52.006 29.731 480.000 0.000 0.000 21.607 0.000 51.079 27.315 490.000 0.000 0.000 23.755 0.000 50.817 25.428 500.000 0.000 0.000 22.886 0.000 51.072 26.042 510.000 0.000 0.000 23.887 0.000 50.376 25.737 520.000 0.000 0.000 25.755 0.000 50.081 24.164 530.000 0.000 0.000 20.911 0.000 51.440 27.649 540.000 0.000 0.000 12.452 0.000 51.902 35.645 550.000 0.000 0.000 7.547 0.000 47.235 45.218 560.000 0.000 0.000 4.702 0.000 37.285 58.013 570.000 0.000 0.000 2.596 0.000 27.948 69.456 580.000 0.000 0.000 1.155 0.000 22.283 76.562 590.000 0.000 0.000 0.090 0.000 21.422 78.489 600.000 0.000 0.000 -0.243 0.000 26.574 73.669 610.000 0.000 0.000 0.779 0.000 41.188 58.032 620.000 0.000 0.000 1.938 0.000 64.886 33.176 630.000 0.000 0.000 4.447 0.000 88.981 6.572 640.000 0.000 0.000 6.838 0.000 114.933 -21.771 650.000 0.000 0.000 8.922 0.000 126.939 -35.861 1 COMPARISON SPECTRA NUMBER 15 RESIDUAL 380.00 *L 2 1 S *-7.1791D-04 390.00 *L 2 1 S *-5.8911D-04 400.00 *L 2 1 S *-8.2676D-04 410.00 *L 2 1 S *-5.9269D-04 420.00 *L 2 1 S *-6.1163D-04 430.00 * L +2 + 1 + S+ + + + + + *-8.2865D-04 440.00 * L 2 1 S *-7.3866D-04 450.00 * L 2 1 S *-5.9590D-04 460.00 * L 2 1 S *-6.7791D-04 470.00 * L 2 1 S *-9.8786D-04 480.00 * L 2 1 S *-1.2334D-03 490.00 * L 2 1 S *-2.5632D-03 500.00 * L 2 1 S *-3.0068D-03 510.00 * L 2 1 TE *-2.7646D-03 520.00 * L2 1 S *-3.3531D-03 530.00 * L 2 + + + S + + + + + + *-3.5763D-03 540.00 * L 2 1 S *-1.7671D-03 550.00 * 2 1 S * 2.8080D-03 560.00 * * ET * 3.9318D-03 570.00 **S * 2.7422D-03 580.00 *S * 1.3833D-03 590.00 * * 4.9966D-04 600.00 * * 6.5809D-05 610.00 * *-1.4209D-04 620.00 * *-2.4202D-04 630.00 * + + + + + + + + + *-3.2500D-04 640.00 * *-3.9502D-04 650.00 * *-3.7283D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 15 = 1.8681D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 5.353 0.000 65.542 29.105 390.000 0.000 0.000 4.134 0.000 65.721 30.145 400.000 0.000 0.000 3.525 0.000 66.168 30.307 410.000 0.000 0.000 3.843 0.000 66.079 30.078 420.000 0.000 0.000 4.609 0.000 66.133 29.258 430.000 0.000 0.000 5.678 0.000 66.066 28.257 440.000 0.000 0.000 6.921 0.000 65.749 27.330 450.000 0.000 0.000 8.559 0.000 65.317 26.124 460.000 0.000 0.000 10.326 0.000 64.934 24.740 470.000 0.000 0.000 11.910 0.000 64.502 23.588 480.000 0.000 0.000 14.216 0.000 63.919 21.865 490.000 0.000 0.000 15.696 0.000 63.862 20.441 500.000 0.000 0.000 15.086 0.000 64.029 20.885 510.000 0.000 0.000 15.818 0.000 63.446 20.736 520.000 0.000 0.000 17.124 0.000 63.330 19.546 530.000 0.000 0.000 13.722 0.000 64.203 22.075 540.000 0.000 0.000 8.058 0.000 63.879 28.063 550.000 0.000 0.000 4.952 0.000 58.949 36.098 560.000 0.000 0.000 3.216 0.000 48.506 48.278 570.000 0.000 0.000 1.851 0.000 37.899 60.249 580.000 0.000 0.000 0.845 0.000 31.007 68.148 590.000 0.000 0.000 0.066 0.000 29.886 70.048 600.000 0.000 0.000 -0.173 0.000 36.120 64.053 610.000 0.000 0.000 0.521 0.000 52.322 47.157 620.000 0.000 0.000 1.169 0.000 74.473 24.358 630.000 0.000 0.000 2.448 0.000 93.151 4.401 640.000 0.000 0.000 3.437 0.000 109.876 -13.314 650.000 0.000 0.000 4.316 0.000 116.789 -21.105 1 COMPARISON SPECTRA NUMBER 16 RESIDUAL 380.00 * 2 1 S *-8.6667D-04 390.00 * 2 1 S *-1.0718D-03 400.00 * 2 1 S *-1.0430D-03 410.00 * 2 1 S *-1.3860D-03 420.00 * 2 1 S *-1.7563D-03 430.00 *L 2 + + +1 S+ + + + + + *-1.9105D-03 440.00 *L 2 1 S *-1.8598D-03 450.00 *L 2 1 S *-1.8458D-03 460.00 * L 2 1 S *-1.8110D-03 470.00 * L 2 1 TE *-1.6281D-03 480.00 * L 2 1 S *-1.7447D-03 490.00 * L 2 1 S *-1.6300D-03 500.00 * L 2 1 S *-9.6857D-04 510.00 * L 2 1 S *-1.0408D-03 520.00 * L 2 1 S *-1.2225D-03 530.00 * L 2 + + 1 +S + + + + + + *-9.2398D-04 540.00 *L 2 1 S *-7.2272D-04 550.00 * 2 1 S *-1.1211D-04 560.00 * 2 1 S *-5.9307D-04 570.00 **S *-3.9619D-04 580.00 *S *-2.5439D-04 590.00 * *-1.6507D-04 600.00 * *-5.1907D-05 610.00 * *-8.4520D-05 620.00 * *-6.8434D-05 630.00 * + + + + + + + + + *-6.0845D-05 640.00 * *-8.0147D-05 650.00 * *-1.4948D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 16 = 1.1717D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 2.720 0.000 79.361 17.919 390.000 0.000 0.000 2.095 0.000 79.389 18.515 400.000 0.000 0.000 1.781 0.000 79.666 18.553 410.000 0.000 0.000 1.943 0.000 79.628 18.429 420.000 0.000 0.000 2.332 0.000 79.732 17.936 430.000 0.000 0.000 2.877 0.000 79.775 17.349 440.000 0.000 0.000 3.518 0.000 79.648 16.834 450.000 0.000 0.000 4.369 0.000 79.469 16.161 460.000 0.000 0.000 5.294 0.000 79.337 15.369 470.000 0.000 0.000 6.132 0.000 79.151 14.717 480.000 0.000 0.000 7.364 0.000 78.911 13.725 490.000 0.000 0.000 8.147 0.000 78.996 12.857 500.000 0.000 0.000 7.817 0.000 79.070 13.114 510.000 0.000 0.000 8.232 0.000 78.691 13.077 520.000 0.000 0.000 8.931 0.000 78.716 12.353 530.000 0.000 0.000 7.092 0.000 79.082 13.826 540.000 0.000 0.000 4.147 0.000 78.351 17.502 550.000 0.000 0.000 2.618 0.000 74.260 23.122 560.000 0.000 0.000 1.814 0.000 65.194 32.993 570.000 0.000 0.000 1.121 0.000 54.680 44.199 580.000 0.000 0.000 0.537 0.000 46.971 52.492 590.000 0.000 0.000 0.042 0.000 45.607 54.351 600.000 0.000 0.000 -0.106 0.000 52.641 47.465 610.000 0.000 0.000 0.285 0.000 68.379 31.336 620.000 0.000 0.000 0.562 0.000 85.259 14.179 630.000 0.000 0.000 1.065 0.000 96.614 2.321 640.000 0.000 0.000 1.379 0.000 105.095 -6.475 650.000 0.000 0.000 1.679 0.000 108.270 -9.948 1 COMPARISON SPECTRA NUMBER 17 RESIDUAL 380.00 * 2 1 S * 2.0554D-04 390.00 * 2 1 S *-2.8127D-04 400.00 * 2 1 S *-9.5398D-05 410.00 * 2 1 S *-1.0088D-03 420.00 * 2 1 S *-1.5067D-03 430.00 * 2 + + + 1 S+ + + + + + *-1.5742D-03 440.00 * 2 1 S *-1.7900D-03 450.00 * 2 1 S *-1.9880D-03 460.00 * 2 1 S *-1.8590D-03 470.00 *L2 1 S *-1.4763D-03 480.00 *L2 1 S *-1.0399D-03 490.00 *L2 1 S * 1.2353D-03 500.00 *L2 1 ET * 3.1949D-03 510.00 *L2 1 S * 3.1751D-03 520.00 ** 1 ET * 3.9403D-03 530.00 * 2 + + 1 +S + + + + + + * 3.8536D-03 540.00 * 2 1 S * 6.4272D-04 550.00 *2 1 S *-3.3824D-03 560.00 * 1TE *-5.1020D-03 570.00 *1S *-3.5980D-03 580.00 * *-1.8995D-03 590.00 * *-8.5667D-04 600.00 * *-4.0783D-04 610.00 * *-1.2058D-04 620.00 * *-1.4662D-05 630.00 * + + + + + + + + + * 7.3316D-05 640.00 * * 9.8958D-05 650.00 * * 1.3793D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 17 = 2.2131D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 1.091 0.000 90.702 8.207 390.000 0.000 0.000 0.840 0.000 90.685 8.475 400.000 0.000 0.000 0.713 0.000 90.813 8.475 410.000 0.000 0.000 0.778 0.000 90.801 8.421 420.000 0.000 0.000 0.933 0.000 90.875 8.192 430.000 0.000 0.000 1.151 0.000 90.925 7.924 440.000 0.000 0.000 1.409 0.000 90.893 7.698 450.000 0.000 0.000 1.753 0.000 90.844 7.403 460.000 0.000 0.000 2.127 0.000 90.822 7.050 470.000 0.000 0.000 2.468 0.000 90.768 6.763 480.000 0.000 0.000 2.971 0.000 90.706 6.322 490.000 0.000 0.000 3.287 0.000 90.792 5.921 500.000 0.000 0.000 3.152 0.000 90.813 6.035 510.000 0.000 0.000 3.328 0.000 90.636 6.035 520.000 0.000 0.000 3.612 0.000 90.685 5.703 530.000 0.000 0.000 2.858 0.000 90.782 6.360 540.000 0.000 0.000 1.677 0.000 90.245 8.078 550.000 0.000 0.000 1.088 0.000 87.940 10.972 560.000 0.000 0.000 0.805 0.000 82.470 16.724 570.000 0.000 0.000 0.540 0.000 75.126 24.334 580.000 0.000 0.000 0.276 0.000 68.879 30.845 590.000 0.000 0.000 0.022 0.000 67.665 32.313 600.000 0.000 0.000 -0.052 0.000 73.496 26.556 610.000 0.000 0.000 0.124 0.000 84.381 15.495 620.000 0.000 0.000 0.216 0.000 93.550 6.234 630.000 0.000 0.000 0.382 0.000 98.668 0.950 640.000 0.000 0.000 0.470 0.000 102.049 -2.519 650.000 0.000 0.000 0.562 0.000 103.239 -3.801