SS QQQQ U U AAA DDDD S S Q Q U U A A D D S Q Q U U A A D D SS Q Q U U AAAAA D D S Q Q U U A A D D S Q Q U U A A D D S S Q Q Q U U A A D D SS QQQQ UUU A A DDDD Q Titrace SNAZOXU Pb-solí Jindøich Èapek METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* PB ABSENT SNZX ABSENT ABSENT ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 PB(1)SNZX(1).................. 5.6400 VARY VARY 2 PB(1)SNZX(2).................. 10.0000 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... SNZX THE MOL. ABS. OF ALL OTHER COMPONENTS WILL BE FIXED THE FOLLOWING SPECIES AND/OR COMPLEXES HAVE FIXED (ZERO OR READ IN) MOL.ABS. PB 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 0.4097 0.4460 0.4887 0.5256 0.5599 0.5991 0.6296 0.6689 0.7350 0.8208 0.9081 0.9860 1.0510 1.0858 1.0591 0.9720 0.8748 0.7774 0.6421 0.4562 0.2640 0.1299 0.0594 0.0278 0.0140 0.0077 0.0045 0.0028 2 0.4155 0.4510 0.4940 0.5325 0.5693 0.6105 0.6420 0.6810 0.7443 0.8250 0.9063 0.9780 1.0365 1.0666 1.0369 0.9496 0.8534 0.7561 0.6229 0.4418 0.2557 0.1262 0.0583 0.0276 0.0141 0.0079 0.0048 0.0030 3 0.4211 0.4556 0.4988 0.5391 0.5787 0.6221 0.6549 0.6934 0.7540 0.8295 0.9047 0.9700 1.0219 1.0468 1.0138 0.9261 0.8310 0.7340 0.6033 0.4274 0.2479 0.1230 0.0576 0.0279 0.0146 0.0083 0.0052 0.0035 4 0.4290 0.4619 0.5053 0.5481 0.5918 0.6383 0.6731 0.7109 0.7669 0.8343 0.9000 0.9556 0.9976 1.0143 0.9772 0.8894 0.7950 0.6987 0.5720 0.4044 0.2347 0.1172 0.0556 0.0274 0.0146 0.0084 0.0053 0.0035 5 0.4373 0.4683 0.5118 0.5572 0.6054 0.6552 0.6919 0.7293 0.7803 0.8394 0.8952 0.9408 0.9731 0.9810 0.9391 0.8512 0.7568 0.6614 0.5391 0.3801 0.2208 0.1109 0.0533 0.0266 0.0143 0.0082 0.0050 0.0032 6 0.4462 0.4754 0.5188 0.5670 0.6191 0.6724 0.7112 0.7481 0.7939 0.8445 0.8903 0.9257 0.9482 0.9475 0.9004 0.8129 0.7180 0.6238 0.5058 0.3559 0.2071 0.1048 0.0511 0.0260 0.0141 0.0081 0.0050 0.0033 7 0.4673 0.4921 0.5353 0.5887 0.6493 0.7094 0.7530 0.7880 0.8236 0.8568 0.8825 0.8962 0.8979 0.8795 0.8240 0.7329 0.6380 0.5463 0.4376 0.3068 0.1798 0.0930 0.0473 0.0254 0.0146 0.0088 0.0057 0.0039 8 0.4774 0.4995 0.5425 0.5988 0.6636 0.7276 0.7735 0.8078 0.8381 0.8625 0.8783 0.8812 0.8732 0.8459 0.7834 0.6903 0.5955 0.5050 0.4018 0.2809 0.1653 0.0865 0.0450 0.0247 0.0143 0.0087 0.0056 0.0039 9 0.4959 0.5142 0.5563 0.6169 0.6882 0.7579 0.8071 0.8402 0.8623 0.8730 0.8737 0.8614 0.8365 0.7938 0.7213 0.6256 0.5306 0.4419 0.3474 0.2419 0.1438 0.0773 0.0421 0.0243 0.0147 0.0092 0.0062 0.0044 10 0.5055 0.5218 0.5637 0.6260 0.7002 0.7724 0.8229 0.8555 0.8734 0.8779 0.8711 0.8514 0.8185 0.7684 0.6910 0.5938 0.4986 0.4111 0.3206 0.2227 0.1329 0.0723 0.0399 0.0233 0.0141 0.0089 0.0059 0.0041 11 0.5255 0.5387 0.5798 0.6451 0.7239 0.7998 0.8524 0.8832 0.8943 0.8883 0.8702 0.8382 0.7920 0.7292 0.6437 0.5436 0.4476 0.3622 0.2782 0.1928 0.1167 0.0657 0.0381 0.0234 0.0150 0.0100 0.0072 0.0056 12 0.5332 0.5446 0.5853 0.6517 0.7326 0.8099 0.8636 0.8934 0.9021 0.8917 0.8686 0.8310 0.7791 0.7108 0.6215 0.5200 0.4237 0.3393 0.2582 0.1783 0.1081 0.0614 0.0358 0.0220 0.0138 0.0090 0.0061 0.0044 13 0.5533 0.5617 0.6012 0.6692 0.7535 0.8334 0.8878 0.9171 0.9211 0.9013 0.8685 0.8208 0.7579 0.6786 0.5818 0.4772 0.3805 0.2972 0.2222 0.1526 0.0936 0.0547 0.0330 0.0208 0.0134 0.0089 0.0062 0.0046 14 0.5679 0.5740 0.6129 0.6816 0.7676 0.8485 0.9032 0.9326 0.9335 0.9084 0.8698 0.8164 0.7471 0.6615 0.5599 0.4531 0.3561 0.2736 0.2019 0.1381 0.0854 0.0508 0.0313 0.0201 0.0132 0.0089 0.0063 0.0047 15 0.6001 0.6044 0.6351 0.7035 0.7883 0.8774 0.9381 0.9617 0.9502 0.9146 0.8664 0.8012 0.7244 0.6292 0.5194 0.4074 0.3107 0.2301 0.1660 0.1139 0.0717 0.0432 0.0262 0.0177 0.0124 0.0084 0.0065 0.0056 16 0.6131 0.6145 0.6511 0.7209 0.8100 0.8920 0.9486 0.9755 0.9676 0.9303 0.8772 0.8100 0.7242 0.6216 0.5068 0.3939 0.2951 0.2149 0.1513 0.1012 0.0639 0.0398 0.0256 0.0172 0.0120 0.0087 0.0066 0.0053 17 0.6307 0.6310 0.6670 0.7374 0.8270 0.9088 0.9652 0.9905 0.9796 0.9383 0.8810 0.8095 0.7183 0.6099 0.4905 0.3752 0.2758 0.1965 0.1356 0.0897 0.0571 0.0361 0.0238 0.0165 0.0120 0.0091 0.0073 0.0062 18 0.6349 0.6350 0.6707 0.7412 0.8307 0.9122 0.9680 0.9926 0.9806 0.9379 0.8793 0.8064 0.7134 0.6032 0.4823 0.3664 0.2669 0.1880 0.1282 0.0839 0.0530 0.0333 0.0217 0.0147 0.0106 0.0079 0.0061 0.0050 19 0.6377 0.6374 0.6729 0.7429 0.8321 0.9131 0.9686 0.9924 0.9795 0.9360 0.8767 0.8030 0.7089 0.5975 0.4760 0.3599 0.2606 0.1823 0.1234 0.0805 0.0509 0.0321 0.0211 0.0145 0.0105 0.0079 0.0063 0.0053 20 0.6367 0.6362 0.6709 0.7399 0.8281 0.9077 0.9619 0.9852 0.9718 0.9277 0.8691 0.7953 0.7011 0.5897 0.4684 0.3529 0.2543 0.1771 0.1193 0.0777 0.0493 0.0314 0.0207 0.0145 0.0107 0.0083 0.0070 0.0058 TRACE= 10.111138 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 9.756740 9.756740 0.354399 27 0.114568 2 0.353966 10.110705 0.000433 26 0.004080 3 0.000413 10.111118 0.000020 25 0.000887 4 0.000011 10.111129 0.000009 24 0.000612 5 0.000007 10.111136 0.000002 23 0.000275 6 0.000001 10.111137 0.000001 22 0.000199 7 0.000000 10.111137 0.000000 21 0.000147 8 0.000000 10.111137 0.000000 20 0.000108 9 0.000000 10.111137 0.000000 19 0.000097 10 0.000000 10.111137 0.000000 18 0.000094 11 0.000000 10.111137 0.000000 17 0.000091 12 0.000000 10.111137 0.000000 16 0.000089 13 0.000000 10.111137 0.000000 15 0.000087 14 0.000000 10.111137 0.000000 14 0.000084 15 0.000000 10.111137 0.000000 13 0.000083 16 0.000000 10.111137 0.000000 12 0.000081 17 0.000000 10.111137 0.000000 11 0.000079 18 0.000000 10.111137 0.000000 10 0.000078 19 0.000000 10.111137 0.000000 9 0.000076 20 0.000000 10.111137 0.000000 8 0.000074 21 0.000000 10.111137 0.000000 7 0.000072 22 0.000000 10.111137 0.000000 6 0.000070 23 0.000000 10.111137 0.000000 5 0.000067 24 0.000000 10.111137 0.000000 4 0.000065 25 0.000000 10.111137 0.000000 3 0.000062 26 0.000000 10.111137 0.000000 2 0.000056 27 0.000000 10.111137 0.000000 1 0.000052 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 15 1 -0.003 2 -0.004 4 0.003 5 0.006 7 -0.007 8 -0.004 10 0.003 12 0.004 20 -0.003 TRACE= 10.110937 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 9.756622 9.756622 0.354315 27 0.114555 2 0.353891 10.110514 0.000424 26 0.004038 3 0.000413 10.110927 0.000011 25 0.000656 4 0.000007 10.110934 0.000003 24 0.000381 5 0.000002 10.110936 0.000002 23 0.000274 6 0.000001 10.110937 0.000001 22 0.000204 7 0.000000 10.110937 0.000001 21 0.000157 8 0.000000 10.110937 0.000000 20 0.000110 9 0.000000 10.110937 0.000000 19 0.000104 10 0.000000 10.110937 0.000000 18 0.000100 11 0.000000 10.110937 0.000000 17 0.000095 12 0.000000 10.110937 0.000000 16 0.000090 13 0.000000 10.110937 0.000000 15 0.000086 14 0.000000 10.110937 0.000000 14 0.000082 15 0.000000 10.110937 0.000000 13 0.000079 16 0.000000 10.110937 0.000000 12 0.000076 17 0.000000 10.110937 0.000000 11 0.000073 18 0.000000 10.110937 0.000000 10 0.000070 19 0.000000 10.110937 0.000000 9 0.000067 20 0.000000 10.110937 0.000000 8 0.000066 21 0.000000 10.110937 0.000000 7 0.000064 22 0.000000 10.110937 0.000000 6 0.000062 23 0.000000 10.110937 0.000000 5 0.000061 24 0.000000 10.110937 0.000000 4 0.000060 25 0.000000 10.110937 0.000000 3 0.000059 26 0.000000 10.110937 0.000000 2 0.000056 27 0.000000 10.110937 0.000000 1 0.000054 KNOWN AND FIXED MOLAR ABSORPTIVITIES HEADING 1#REFERS TO THE SPECIES PB HEADING 2#REFERS TO THE SPECIES MTL2 IS ABSENT HEADING 4#REFERS TO THE SPECIES LIG2 IS ABSENT 1 2 4 380.00 0.0000D-01 0.0000D-01 0.0000D-01 390.00 0.0000D-01 0.0000D-01 0.0000D-01 400.00 0.0000D-01 0.0000D-01 0.0000D-01 410.00 0.0000D-01 0.0000D-01 0.0000D-01 420.00 0.0000D-01 0.0000D-01 0.0000D-01 430.00 0.0000D-01 0.0000D-01 0.0000D-01 440.00 0.0000D-01 0.0000D-01 0.0000D-01 450.00 0.0000D-01 0.0000D-01 0.0000D-01 460.00 0.0000D-01 0.0000D-01 0.0000D-01 470.00 0.0000D-01 0.0000D-01 0.0000D-01 480.00 0.0000D-01 0.0000D-01 0.0000D-01 490.00 0.0000D-01 0.0000D-01 0.0000D-01 500.00 0.0000D-01 0.0000D-01 0.0000D-01 510.00 0.0000D-01 0.0000D-01 0.0000D-01 520.00 0.0000D-01 0.0000D-01 0.0000D-01 530.00 0.0000D-01 0.0000D-01 0.0000D-01 540.00 0.0000D-01 0.0000D-01 0.0000D-01 550.00 0.0000D-01 0.0000D-01 0.0000D-01 560.00 0.0000D-01 0.0000D-01 0.0000D-01 570.00 0.0000D-01 0.0000D-01 0.0000D-01 580.00 0.0000D-01 0.0000D-01 0.0000D-01 590.00 0.0000D-01 0.0000D-01 0.0000D-01 600.00 0.0000D-01 0.0000D-01 0.0000D-01 610.00 0.0000D-01 0.0000D-01 0.0000D-01 620.00 0.0000D-01 0.0000D-01 0.0000D-01 630.00 0.0000D-01 0.0000D-01 0.0000D-01 640.00 0.0000D-01 0.0000D-01 0.0000D-01 650.00 0.0000D-01 0.0000D-01 0.0000D-01 1Titrace SNAZOXU Pb-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 1.0040D-05 0.0000D-01 4.2900D-04 0.0000D-01 4.777 0.198 42.73 0.00 0.00 0.00 0.04********** 2 2.0070D-05 0.0000D-01 4.2900D-04 0.0000D-01 4.776 0.198 21.38 0.00 0.00 0.00 0.04********** 3 3.0110D-05 0.0000D-01 4.2900D-04 0.0000D-01 4.775 0.198 14.25 0.00 0.00 0.00 0.04********** 4 4.6170D-05 0.0000D-01 4.2900D-04 0.0000D-01 4.774 0.198 9.29 0.00 0.00 0.00 0.04********** 5 6.2220D-05 0.0000D-01 4.2900D-04 0.0000D-01 4.772 0.198 6.89 0.00 0.00 0.00 0.04********** 6 7.8280D-05 0.0000D-01 4.2900D-04 0.0000D-01 4.771 0.198 5.48 0.00 0.00 0.00 0.04********** 7 1.1040D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.767 0.198 3.89 0.00 0.00 0.00 0.04********** 8 1.2650D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.766 0.198 3.39 0.00 0.00 0.00 0.04********** 9 1.5860D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.763 0.198 2.70 0.00 0.00 0.00 0.04********** 10 1.7460D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.761 0.198 2.46 0.00 0.00 0.00 0.04********** 11 2.0670D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.758 0.198 2.08 0.00 0.00 0.00 0.04********** 12 2.2280D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.756 0.198 1.93 0.00 0.00 0.00 0.04********** 13 2.6290D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.752 0.198 1.63 0.00 0.00 0.00 0.04********** 14 2.9310D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.749 0.198 1.46 0.00 0.00 0.00 0.04********** 15 3.7330D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.742 0.198 1.15 0.00 0.00 0.00 0.04********** 16 4.3360D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.736 0.198 0.99 0.00 0.00 0.00 0.04********** 17 5.7410D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.723 0.198 0.75 0.00 0.00 0.00 0.04********** 18 6.9450D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.712 0.198 0.62 0.00 0.00 0.00 0.05********** 19 8.9520D-04 0.0000D-01 4.2900D-04 0.0000D-01 4.695 0.198 0.48 0.00 0.00 0.00 0.05********** 20 1.2970D-03 0.0000D-01 4.2900D-04 0.0000D-01 4.662 0.198 0.33 0.00 0.00 0.00 0.05********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.413630D-01 -0.236552D-01 CC = -0.236552D-01 0.143984D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.170229D-03 DE = -0.168527D-03 CK= -0.122254D-03 DE = 0.825359D-04 BC(INVERT) = 0.399992D+03 0.657145D+03 BC(INVERT) = 0.657145D+03 0.114907D+04 CORRELATION MATRIX 0.100000D+01 0.969308D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 2.7314D-03 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 2.7310D-03 1 5.6278 0.0546 SHIFT= -0.0122 2 9.9714 0.0926 SHIFT= -0.0286 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.412329D-01 -0.235577D-01 CC = -0.235577D-01 0.143397D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.283154D-04 DE = -0.168005D-03 CK= 0.176462D-04 DE = 0.822267D-04 BC(INVERT) = 0.394996D+03 0.648911D+03 BC(INVERT) = 0.648911D+03 0.113579D+04 CORRELATION MATRIX 0.100000D+01 0.968814D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 2.7310D-03 1 5.6280 0.0543 SHIFT= 0.0003 2 9.9731 0.0920 SHIFT= 0.0017 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.412703D-01 -0.235789D-01 CC = -0.235789D-01 0.143518D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.212476D-05 DE = -0.168144D-03 CK= -0.168028D-05 DE = 0.822993D-04 BC(INVERT) = 0.394993D+03 0.648946D+03 BC(INVERT) = 0.648946D+03 0.113585D+04 CORRELATION MATRIX 0.100000D+01 0.968842D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 2.7310D-03 1 5.6278 0.0543 SHIFT= -0.0003 2 9.9725 0.0920 SHIFT= -0.0005 3 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 3 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 0.4097 0.4460 0.4887 0.5256 0.5599 0.5991 0.6296 0.6689 0.7350 0.8208 0.9081 0.9860 1.0510 1.0858 1.0591 0.9720 0.8748 0.7774 0.6421 0.4562 0.2640 0.1299 0.0594 0.0278 0.0140 0.0077 0.0045 0.0028 2 0.4155 0.4510 0.4940 0.5325 0.5693 0.6105 0.6420 0.6810 0.7443 0.8250 0.9063 0.9780 1.0365 1.0666 1.0369 0.9496 0.8534 0.7561 0.6229 0.4418 0.2557 0.1262 0.0583 0.0276 0.0141 0.0079 0.0048 0.0030 3 0.4211 0.4556 0.4988 0.5391 0.5787 0.6221 0.6549 0.6934 0.7540 0.8295 0.9047 0.9700 1.0219 1.0468 1.0138 0.9261 0.8310 0.7340 0.6033 0.4274 0.2479 0.1230 0.0576 0.0279 0.0146 0.0083 0.0052 0.0035 4 0.4290 0.4619 0.5053 0.5481 0.5918 0.6383 0.6731 0.7109 0.7669 0.8343 0.9000 0.9556 0.9976 1.0143 0.9772 0.8894 0.7950 0.6987 0.5720 0.4044 0.2347 0.1172 0.0556 0.0274 0.0146 0.0084 0.0053 0.0035 5 0.4373 0.4683 0.5118 0.5572 0.6054 0.6552 0.6919 0.7293 0.7803 0.8394 0.8952 0.9408 0.9731 0.9810 0.9391 0.8512 0.7568 0.6614 0.5391 0.3801 0.2208 0.1109 0.0533 0.0266 0.0143 0.0082 0.0050 0.0032 6 0.4462 0.4754 0.5188 0.5670 0.6191 0.6724 0.7112 0.7481 0.7939 0.8445 0.8903 0.9257 0.9482 0.9475 0.9004 0.8129 0.7180 0.6238 0.5058 0.3559 0.2071 0.1048 0.0511 0.0260 0.0141 0.0081 0.0050 0.0033 7 0.4673 0.4921 0.5353 0.5887 0.6493 0.7094 0.7530 0.7880 0.8236 0.8568 0.8825 0.8962 0.8979 0.8795 0.8240 0.7329 0.6380 0.5463 0.4376 0.3068 0.1798 0.0930 0.0473 0.0254 0.0146 0.0088 0.0057 0.0039 8 0.4774 0.4995 0.5425 0.5988 0.6636 0.7276 0.7735 0.8078 0.8381 0.8625 0.8783 0.8812 0.8732 0.8459 0.7834 0.6903 0.5955 0.5050 0.4018 0.2809 0.1653 0.0865 0.0450 0.0247 0.0143 0.0087 0.0056 0.0039 9 0.4959 0.5142 0.5563 0.6169 0.6882 0.7579 0.8071 0.8402 0.8623 0.8730 0.8737 0.8614 0.8365 0.7938 0.7213 0.6256 0.5306 0.4419 0.3474 0.2419 0.1438 0.0773 0.0421 0.0243 0.0147 0.0092 0.0062 0.0044 10 0.5055 0.5218 0.5637 0.6260 0.7002 0.7724 0.8229 0.8555 0.8734 0.8779 0.8711 0.8514 0.8185 0.7684 0.6910 0.5938 0.4986 0.4111 0.3206 0.2227 0.1329 0.0723 0.0399 0.0233 0.0141 0.0089 0.0059 0.0041 11 0.5255 0.5387 0.5798 0.6451 0.7239 0.7998 0.8524 0.8832 0.8943 0.8883 0.8702 0.8382 0.7920 0.7292 0.6437 0.5436 0.4476 0.3622 0.2782 0.1928 0.1167 0.0657 0.0381 0.0234 0.0150 0.0100 0.0072 0.0056 12 0.5332 0.5446 0.5853 0.6517 0.7326 0.8099 0.8636 0.8934 0.9021 0.8917 0.8686 0.8310 0.7791 0.7108 0.6215 0.5200 0.4237 0.3393 0.2582 0.1783 0.1081 0.0614 0.0358 0.0220 0.0138 0.0090 0.0061 0.0044 13 0.5533 0.5617 0.6012 0.6692 0.7535 0.8334 0.8878 0.9171 0.9211 0.9013 0.8685 0.8208 0.7579 0.6786 0.5818 0.4772 0.3805 0.2972 0.2222 0.1526 0.0936 0.0547 0.0330 0.0208 0.0134 0.0089 0.0062 0.0046 14 0.5679 0.5740 0.6129 0.6816 0.7676 0.8485 0.9032 0.9326 0.9335 0.9084 0.8698 0.8164 0.7471 0.6615 0.5599 0.4531 0.3561 0.2736 0.2019 0.1381 0.0854 0.0508 0.0313 0.0201 0.0132 0.0089 0.0063 0.0047 15 0.5968 0.6004 0.6351 0.7065 0.7938 0.8774 0.9315 0.9578 0.9502 0.9175 0.8664 0.8055 0.7244 0.6292 0.5194 0.4074 0.3107 0.2301 0.1660 0.1107 0.0717 0.0432 0.0262 0.0177 0.0124 0.0084 0.0065 0.0056 16 0.6131 0.6145 0.6511 0.7209 0.8100 0.8920 0.9486 0.9755 0.9676 0.9303 0.8772 0.8100 0.7242 0.6216 0.5068 0.3939 0.2951 0.2149 0.1513 0.1012 0.0639 0.0398 0.0256 0.0172 0.0120 0.0087 0.0066 0.0053 17 0.6307 0.6310 0.6670 0.7374 0.8270 0.9088 0.9652 0.9905 0.9796 0.9383 0.8810 0.8095 0.7183 0.6099 0.4905 0.3752 0.2758 0.1965 0.1356 0.0897 0.0571 0.0361 0.0238 0.0165 0.0120 0.0091 0.0073 0.0062 18 0.6349 0.6350 0.6707 0.7412 0.8307 0.9122 0.9680 0.9926 0.9806 0.9379 0.8793 0.8064 0.7134 0.6032 0.4823 0.3664 0.2669 0.1880 0.1282 0.0839 0.0530 0.0333 0.0217 0.0147 0.0106 0.0079 0.0061 0.0050 19 0.6377 0.6374 0.6729 0.7429 0.8321 0.9131 0.9686 0.9924 0.9795 0.9360 0.8767 0.8030 0.7089 0.5975 0.4760 0.3599 0.2606 0.1823 0.1234 0.0805 0.0509 0.0321 0.0211 0.0145 0.0105 0.0079 0.0063 0.0053 20 0.6367 0.6362 0.6709 0.7399 0.8281 0.9077 0.9619 0.9852 0.9718 0.9277 0.8691 0.7953 0.7011 0.5897 0.4684 0.3529 0.2543 0.1771 0.1193 0.0777 0.0493 0.0314 0.0207 0.0145 0.0107 0.0083 0.0070 0.0058 ***************************************************************************************************************************** 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 -0.0020 -0.0009 0.0000 0.0000 0.0002 -0.0003 -0.0005 -0.0004 0.0001 0.0001 -0.0003 -0.0006 -0.0009 0.0002 0.0013 0.0031 0.0048 0.0039 0.0023 0.0007 -0.0001 -0.0002 0.0001 0.0002 0.0002 0.0001 0.0002 0.0002 2 -0.0017 -0.0011 -0.0006 -0.0006 -0.0002 -0.0005 -0.0003 -0.0003 -0.0002 -0.0004 -0.0010 -0.0015 -0.0017 -0.0014 -0.0006 0.0007 0.0014 0.0011 0.0004 -0.0002 -0.0003 -0.0002 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 3 -0.0012 -0.0010 -0.0008 -0.0008 -0.0007 -0.0008 -0.0007 -0.0006 -0.0009 -0.0013 -0.0018 -0.0023 -0.0023 -0.0024 -0.0016 -0.0006 -0.0009 -0.0009 -0.0011 -0.0010 -0.0010 -0.0007 -0.0005 -0.0004 -0.0003 -0.0003 -0.0003 -0.0004 4 0.0006 0.0002 0.0000 0.0002 0.0005 0.0008 0.0011 0.0011 0.0004 -0.0002 -0.0010 -0.0019 -0.0020 -0.0028 -0.0032 -0.0033 -0.0043 -0.0038 -0.0032 -0.0022 -0.0013 -0.0007 -0.0004 -0.0003 -0.0003 -0.0002 -0.0003 -0.0002 5 0.0020 0.0014 0.0009 0.0012 0.0011 0.0016 0.0020 0.0018 0.0012 0.0005 0.0000 -0.0009 -0.0013 -0.0021 -0.0029 -0.0041 -0.0050 -0.0044 -0.0034 -0.0018 -0.0007 -0.0002 0.0000 0.0001 0.0001 0.0001 0.0002 0.0002 6 0.0028 0.0018 0.0013 0.0014 0.0014 0.0019 0.0023 0.0019 0.0016 0.0011 0.0012 0.0007 0.0001 -0.0008 -0.0015 -0.0043 -0.0047 -0.0041 -0.0028 -0.0013 -0.0002 0.0002 0.0002 0.0003 0.0003 0.0004 0.0003 0.0003 7 0.0009 0.0002 -0.0005 -0.0006 -0.0011 -0.0008 -0.0012 -0.0011 -0.0008 0.0002 0.0019 0.0039 0.0049 0.0047 0.0022 0.0007 0.0004 0.0005 0.0016 0.0018 0.0015 0.0008 0.0003 0.0000 -0.0001 -0.0001 -0.0001 0.0000 8 0.0004 0.0004 -0.0003 -0.0009 -0.0019 -0.0023 -0.0031 -0.0030 -0.0020 0.0001 0.0028 0.0063 0.0077 0.0083 0.0078 0.0071 0.0066 0.0067 0.0067 0.0055 0.0036 0.0019 0.0007 0.0003 0.0002 0.0001 0.0001 0.0001 9 0.0009 0.0007 0.0005 0.0001 -0.0004 -0.0008 -0.0015 -0.0015 -0.0009 0.0003 0.0016 0.0029 0.0038 0.0041 0.0042 0.0037 0.0034 0.0036 0.0033 0.0028 0.0017 0.0009 0.0001 -0.0002 -0.0002 -0.0002 -0.0002 -0.0001 10 0.0006 0.0006 0.0004 0.0001 -0.0001 -0.0004 -0.0009 -0.0010 -0.0003 0.0005 0.0017 0.0026 0.0034 0.0040 0.0045 0.0043 0.0042 0.0041 0.0036 0.0028 0.0019 0.0012 0.0006 0.0004 0.0003 0.0002 0.0002 0.0003 11 -0.0013 -0.0014 -0.0014 -0.0014 -0.0010 -0.0008 -0.0009 -0.0004 0.0001 -0.0003 -0.0011 -0.0016 -0.0017 -0.0014 -0.0010 -0.0006 -0.0002 -0.0006 -0.0007 -0.0010 -0.0008 -0.0007 -0.0008 -0.0007 -0.0008 -0.0008 -0.0009 -0.0010 12 -0.0002 0.0001 0.0001 0.0003 0.0006 0.0010 0.0008 0.0017 0.0016 0.0007 -0.0007 -0.0013 -0.0017 -0.0015 -0.0009 -0.0004 0.0002 -0.0005 -0.0005 -0.0008 -0.0003 -0.0001 0.0001 0.0002 0.0003 0.0002 0.0003 0.0003 13 0.0002 0.0005 0.0008 0.0015 0.0020 0.0024 0.0031 0.0031 0.0017 0.0007 -0.0016 -0.0031 -0.0044 -0.0044 -0.0042 -0.0034 -0.0029 -0.0030 -0.0031 -0.0030 -0.0016 -0.0009 -0.0003 0.0001 0.0003 0.0003 0.0003 0.0003 14 -0.0005 0.0003 0.0004 0.0013 0.0017 0.0021 0.0030 0.0020 0.0005 -0.0003 -0.0024 -0.0039 -0.0052 -0.0055 -0.0051 -0.0041 -0.0037 -0.0037 -0.0037 -0.0035 -0.0021 -0.0012 -0.0006 -0.0001 0.0001 0.0002 0.0002 0.0003 15 -0.0007 -0.0007 0.0021 0.0009 0.0018 0.0001 0.0019 0.0023 0.0037 0.0024 0.0040 0.0013 0.0010 -0.0009 -0.0011 0.0007 -0.0003 -0.0003 -0.0020 -0.0007 -0.0027 -0.0010 0.0007 0.0003 0.0000 0.0004 0.0001 -0.0003 16 -0.0029 -0.0021 -0.0021 -0.0017 -0.0022 -0.0024 -0.0033 -0.0043 -0.0049 -0.0049 -0.0047 -0.0046 -0.0045 -0.0039 -0.0031 -0.0025 -0.0019 -0.0016 -0.0013 -0.0013 -0.0009 -0.0008 -0.0005 -0.0003 -0.0001 -0.0001 0.0000 0.0001 17 -0.0036 -0.0034 -0.0039 -0.0042 -0.0049 -0.0053 -0.0063 -0.0067 -0.0068 -0.0064 -0.0057 -0.0049 -0.0042 -0.0033 -0.0026 -0.0022 -0.0017 -0.0013 -0.0008 -0.0008 -0.0006 -0.0007 -0.0009 -0.0008 -0.0007 -0.0007 -0.0007 -0.0007 18 -0.0014 -0.0017 -0.0022 -0.0027 -0.0033 -0.0036 -0.0041 -0.0042 -0.0041 -0.0035 -0.0028 -0.0019 -0.0012 -0.0005 0.0000 0.0000 0.0003 0.0007 0.0011 0.0011 0.0011 0.0008 0.0004 0.0005 0.0004 0.0004 0.0005 0.0005 19 0.0010 0.0006 0.0000 -0.0001 -0.0004 -0.0003 -0.0006 -0.0002 0.0000 0.0003 0.0007 0.0015 0.0018 0.0021 0.0018 0.0012 0.0011 0.0012 0.0015 0.0013 0.0013 0.0009 0.0004 0.0003 0.0003 0.0003 0.0003 0.0003 20 0.0061 0.0056 0.0055 0.0063 0.0071 0.0084 0.0092 0.0099 0.0101 0.0102 0.0091 0.0092 0.0085 0.0075 0.0059 0.0041 0.0031 0.0023 0.0022 0.0017 0.0015 0.0008 0.0003 0.0000 0.0000 -0.0002 -0.0004 -0.0002 ***************************************************************************************************************************** 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 4.13452D-04 8.60323D-04 1.55659D-03 2.42296D-06 2.14106D+00 6.09502D+00 6.29969D-05 2.30665D-03 2 -3.25374D-04 6.03330D-04 8.29465D-04 6.88012D-07 -9.86045D-01 2.70784D+00 1.78883D-05 1.23932D-03 3 -9.90674D-04 9.90674D-04 1.18949D-03 1.41488D-06 -1.38768D+00 2.21816D+00 3.67869D-05 1.79210D-03 4 -9.54511D-04 1.30960D-03 1.88708D-03 3.56106D-06 -1.63284D+00 3.05593D+00 9.25875D-05 2.88416D-03 5 -4.49579D-04 1.46686D-03 2.07816D-03 4.31876D-06 -1.39530D+00 3.23152D+00 1.12288D-04 3.22217D-03 6 6.20439D-05 1.46531D-03 2.00967D-03 4.03879D-06 -1.00679D+00 3.11921D+00 1.05008D-04 3.15901D-03 7 7.27436D-04 1.18124D-03 1.82558D-03 3.33273D-06 1.95965D+00 4.74685D+00 8.66510D-05 2.93895D-03 8 2.14819D-03 3.10717D-03 4.39089D-03 1.92799D-05 1.43858D+00 2.42764D+00 5.01277D-04 7.15155D-03 9 1.16401D-03 1.59206D-03 2.22048D-03 4.93054D-06 1.47539D+00 2.48120D+00 1.28194D-04 3.66502D-03 10 1.42052D-03 1.61920D-03 2.32481D-03 5.40476D-06 1.57890D+00 2.67593D+00 1.40524D-04 3.85897D-03 11 -8.99316D-04 9.04768D-04 1.02807D-03 1.05693D-06 -1.17563D+00 1.49672D+00 2.74803D-05 1.71227D-03 12 -1.29261D-05 6.15627D-04 8.32979D-04 6.93855D-07 -1.06133D-01 2.78062D+00 1.80402D-05 1.39140D-03 13 -6.61677D-04 1.89642D-03 2.44277D-03 5.96714D-06 -8.92627D-01 2.01287D+00 1.55146D-04 4.07745D-03 14 -1.19758D-03 2.05347D-03 2.79198D-03 7.79513D-06 -1.29645D+00 2.33534D+00 2.02674D-04 4.64483D-03 15 4.51708D-04 1.22751D-03 1.67680D-03 2.81167D-06 1.09126D+00 3.08846D+00 7.31035D-05 2.77365D-03 16 -2.24623D-03 2.25297D-03 2.87151D-03 8.24560D-06 -1.36038D+00 1.99184D+00 2.14386D-04 4.69548D-03 17 -3.03531D-03 3.03531D-03 3.86939D-03 1.49722D-05 -1.37640D+00 2.02481D+00 3.89276D-04 6.27230D-03 18 -1.05185D-03 1.61116D-03 2.17788D-03 4.74316D-06 -1.48293D+00 2.50716D+00 1.23322D-04 3.53134D-03 19 6.66451D-04 7.93823D-04 1.02924D-03 1.05933D-06 1.41952D+00 2.28984D+00 2.75427D-05 1.67144D-03 20 4.77121D-03 4.82776D-03 6.26337D-03 3.92298D-05 1.33006D+00 1.85550D+00 1.01997D-03 1.02491D-02 ***************************************************************************************************************************** 560 5.18830D-12 1.67073D-03 2.73095D-03 7.45811D-06 8.26447D-01 4.96014D+00 3.53515D-03 4.08422D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 5.7294E-09 0.0000E-01 4.0993E-04 0.0000E-01 SOLN. 2 1.2530E-08 0.0000E-01 3.9096E-04 0.0000E-01 SOLN. 3 2.0645E-08 0.0000E-01 3.7208E-04 0.0000E-01 SOLN. 4 3.7088E-08 0.0000E-01 3.4212E-04 0.0000E-01 SOLN. 5 5.9227E-08 0.0000E-01 3.1253E-04 0.0000E-01 SOLN. 6 8.9457E-08 0.0000E-01 2.8338E-04 0.0000E-01 SOLN. 7 1.9017E-07 0.0000E-01 2.2689E-04 0.0000E-01 SOLN. 8 2.7460E-07 0.0000E-01 1.9984E-04 0.0000E-01 SOLN. 9 5.7747E-07 0.0000E-01 1.4962E-04 0.0000E-01 SOLN. 10 8.4537E-07 0.0000E-01 1.2708E-04 0.0000E-01 SOLN. 11 1.8430E-06 0.0000E-01 8.8535E-05 0.0000E-01 SOLN. 12 2.7167E-06 0.0000E-01 7.3004E-05 0.0000E-01 SOLN. 13 6.7201E-06 0.0000E-01 4.5012E-05 0.0000E-01 SOLN. 14 1.2174E-05 0.0000E-01 3.1886E-05 0.0000E-01 SOLN. 15 4.0428E-05 0.0000E-01 1.4652E-05 0.0000E-01 SOLN. 16 7.5162E-05 0.0000E-01 9.3170E-06 0.0000E-01 SOLN. 17 1.8491E-04 0.0000E-01 4.5097E-06 0.0000E-01 SOLN. 18 2.9359E-04 0.0000E-01 3.0164E-06 0.0000E-01 SOLN. 19 4.8478E-04 0.0000E-01 1.9138E-06 0.0000E-01 SOLN. 20 8.7897E-04 0.0000E-01 1.0942E-06 0.0000E-01 NSPECIES 1 2 SOLN. 1 9.9674E-07 9.0375E-06 SOLN. 2 2.0790E-06 1.7978E-05 SOLN. 3 3.2600E-06 2.6829E-05 SOLN. 4 5.3848E-06 4.0748E-05 SOLN. 5 7.8557E-06 5.4305E-05 SOLN. 6 1.0758E-05 6.7432E-05 SOLN. 7 1.8312E-05 9.1898E-05 SOLN. 8 2.3288E-05 1.0294E-04 SOLN. 9 3.6669E-05 1.2135E-04 SOLN. 10 4.5594E-05 1.2816E-04 SOLN. 11 6.9249E-05 1.3561E-04 SOLN. 12 8.4170E-05 1.3591E-04 SOLN. 13 1.2837E-04 1.2781E-04 SOLN. 14 1.6474E-04 1.1619E-04 SOLN. 15 2.5140E-04 8.1476E-05 SOLN. 16 2.9719E-04 6.1245E-05 SOLN. 17 3.5389E-04 3.5300E-05 SOLN. 18 3.7583E-04 2.5075E-05 SOLN. 19 3.9375E-04 1.6668E-05 SOLN. 20 4.0815E-04 9.8777E-06 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES PB(1)SNZX(1) HEADING 2#REFERS TO THE SPECIES PB(1)SNZX(2) HEADING 3#REFERS TO THE SPECIES SNZX WAVELENGTH 1 2 3 380.00 7.6383D+03 1.2536D+04 4.7285D+03 390.00 7.6196D+03 1.2735D+04 5.1851D+03 400.00 8.0219D+03 1.3723D+04 5.6995D+03 410.00 8.8426D+03 1.5467D+04 6.1133D+03 420.00 9.8902D+03 1.7636D+04 6.4875D+03 430.00 1.0840D+04 1.9706D+04 6.9168D+03 440.00 1.1487D+04 2.1111D+04 7.2570D+03 450.00 1.1765D+04 2.1825D+04 7.7266D+03 460.00 1.1599D+04 2.1806D+04 8.5477D+03 470.00 1.1068D+04 2.1140D+04 9.6209D+03 480.00 1.0352D+04 2.0086D+04 1.0716D+04 490.00 9.4711D+03 1.8678D+04 1.1706D+04 500.00 8.3363D+03 1.6987D+04 1.2542D+04 510.00 6.9916D+03 1.5028D+04 1.3032D+04 520.00 5.5258D+03 1.2779D+04 1.2770D+04 530.00 4.1335D+03 1.0424D+04 1.1774D+04 540.00 2.9585D+03 8.1995D+03 1.0650D+04 550.00 2.0438D+03 6.2318D+03 9.4836D+03 560.00 1.3729D+03 4.5175D+03 7.8368D+03 570.00 8.9311D+02 3.0579D+03 5.5591D+03 580.00 5.7281D+02 1.9301D+03 3.2069D+03 590.00 3.6470D+02 1.2080D+03 1.5700D+03 600.00 2.3808D+02 8.0244D+02 7.1513D+02 610.00 1.6526D+02 5.4448D+02 3.3227D+02 620.00 1.2269D+02 3.5924D+02 1.6666D+02 630.00 9.4701D+01 2.3432D+02 9.1292D+01 640.00 7.7952D+01 1.5891D+02 5.4289D+01 650.00 6.6517D+01 1.1578D+02 3.3637D+01 1Titrace SNAZOXU Pb-solí Jindøich Èapek STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 3 380.00 2.8433D+00 7.8684D+00 2.8079D+00 390.00 2.4223D+00 6.7033D+00 2.3921D+00 400.00 2.4832D+00 6.8719D+00 2.4523D+00 410.00 2.7260D+00 7.5437D+00 2.6920D+00 420.00 3.2077D+00 8.8768D+00 3.1677D+00 430.00 3.6583D+00 1.0124D+01 3.6127D+00 440.00 4.3350D+00 1.1997D+01 4.2810D+00 450.00 4.5617D+00 1.2624D+01 4.5049D+00 460.00 4.5076D+00 1.2474D+01 4.4514D+00 470.00 4.2371D+00 1.1725D+01 4.1843D+00 480.00 4.2689D+00 1.1814D+01 4.2157D+00 490.00 4.8070D+00 1.3303D+01 4.7471D+00 500.00 5.2322D+00 1.4479D+01 5.1670D+00 510.00 5.1734D+00 1.4317D+01 5.1090D+00 520.00 4.6283D+00 1.2808D+01 4.5706D+00 530.00 4.3062D+00 1.1917D+01 4.2525D+00 540.00 4.3741D+00 1.2105D+01 4.3196D+00 550.00 4.0722D+00 1.1269D+01 4.0215D+00 560.00 3.7097D+00 1.0266D+01 3.6635D+00 570.00 2.9283D+00 8.1035D+00 2.8918D+00 580.00 2.0835D+00 5.7657D+00 2.0575D+00 590.00 1.1667D+00 3.2287D+00 1.1522D+00 600.00 6.4028D-01 1.7719D+00 6.3231D-01 610.00 4.7011D-01 1.3010D+00 4.6425D-01 620.00 4.4881D-01 1.2420D+00 4.4322D-01 630.00 4.4329D-01 1.2268D+00 4.3777D-01 640.00 4.8236D-01 1.3349D+00 4.7635D-01 650.00 5.0692D-01 1.4028D+00 5.0061D-01 1Titrace SNAZOXU Pb-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 PB CHARACTER L IS USED TO REPRESENT THE SPECIES SNZX CHARACTER 1 IS USED TO REPRESENT THE SPECIES PB(1)SNZX(1) CHARACTER 2 IS USED TO REPRESENT THE SPECIES PB(1)SNZX(2) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 380.00 *2 LTE *-1.9693D-03 390.00 *2 L S *-8.5197D-04 400.00 *2 L S * 4.2917D-05 410.00 * 2 L S * 1.4866D-05 420.00 * 2 L S * 1.7041D-04 430.00 * 2 + + + +L S + + + + + *-2.9143D-04 440.00 * 2 L S *-5.3259D-04 450.00 * 2 L S *-3.9175D-04 460.00 * 2 L S * 9.0342D-05 470.00 * 2 L S * 1.0377D-04 480.00 * 2 L S *-3.0310D-04 490.00 * 2 L S *-5.9234D-04 500.00 * 2 L S *-9.4601D-04 510.00 *2 L S * 2.1047D-04 520.00 *2 LS * 1.3185D-03 530.00 *2 + + + + + + +S + + * 3.1442D-03 540.00 *2 LS * 4.8490D-03 550.00 * LS * 3.8954D-03 560.00 * LS * 2.3339D-03 570.00 * S * 6.5793D-04 580.00 * S *-1.4194D-04 590.00 * S *-2.3575D-04 600.00 * S * 1.2678D-04 610.00 *LS * 1.7596D-04 620.00 *S * 1.9395D-04 630.00 * + + + + + + + + + * 1.4774D-04 640.00 * * 2.0617D-04 650.00 * * 1.5049D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 1.5566D-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 94.128 0.000 0.370 5.502 390.000 0.000 0.000 94.543 0.000 0.338 5.119 400.000 0.000 0.000 94.652 0.000 0.324 5.024 410.000 0.000 0.000 94.402 0.000 0.332 5.266 420.000 0.000 0.000 94.017 0.000 0.349 5.635 430.000 0.000 0.000 93.754 0.000 0.357 5.889 440.000 0.000 0.000 93.634 0.000 0.360 6.005 450.000 0.000 0.000 93.811 0.000 0.347 5.842 460.000 0.000 0.000 94.380 0.000 0.311 5.308 470.000 0.000 0.000 95.126 0.000 0.266 4.608 480.000 0.000 0.000 95.816 0.000 0.225 3.959 490.000 0.000 0.000 96.419 0.000 0.190 3.392 500.000 0.000 0.000 96.948 0.000 0.157 2.895 510.000 0.000 0.000 97.397 0.000 0.127 2.476 520.000 0.000 0.000 97.741 0.000 0.103 2.156 530.000 0.000 0.000 98.004 0.000 0.084 1.913 540.000 0.000 0.000 98.266 0.000 0.066 1.668 550.000 0.000 0.000 98.521 0.000 0.052 1.427 560.000 0.000 0.000 98.704 0.000 0.042 1.254 570.000 0.000 0.000 98.764 0.000 0.039 1.198 580.000 0.000 0.000 98.648 0.000 0.043 1.309 590.000 0.000 0.000 98.277 0.000 0.056 1.667 600.000 0.000 0.000 97.509 0.000 0.079 2.412 610.000 0.000 0.000 96.401 0.000 0.117 3.483 620.000 0.000 0.000 95.301 0.000 0.171 4.529 630.000 0.000 0.000 94.419 0.000 0.238 5.343 640.000 0.000 0.000 93.631 0.000 0.327 6.042 650.000 0.000 0.000 92.533 0.000 0.445 7.022 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 380.00 * 2 L S *-1.6941D-03 390.00 * 2 L TE *-1.1435D-03 400.00 * 2 L S *-6.4600D-04 410.00 * 2 L S *-5.6347D-04 420.00 * 2 L S *-2.4903D-04 430.00 * 2 + + + L+ S + + + + + *-4.5520D-04 440.00 * 2 L S *-3.4788D-04 450.00 * 2 L S *-3.4596D-04 460.00 * 2 L S *-2.1669D-04 470.00 * 2 L S *-4.2626D-04 480.00 * 2 L S *-9.6613D-04 490.00 * 2 L S *-1.4519D-03 500.00 * 2 L TE *-1.6825D-03 510.00 * 2 L S *-1.4205D-03 520.00 * 2 L TE *-6.2315D-04 530.00 * 2 + + + + + + L S+ + + * 6.7167D-04 540.00 * 2 L S * 1.4099D-03 550.00 *2 L S * 1.0557D-03 560.00 *2 LS * 3.9913D-04 570.00 * LS *-2.1125D-04 580.00 * S *-3.4400D-04 590.00 * LS *-2.1422D-04 600.00 * S * 1.3129D-05 610.00 *LS * 1.2761D-04 620.00 *S * 1.3041D-04 630.00 * + + + + + + + + + * 4.0056D-05 640.00 * * 3.4940D-07 650.00 * * 4.3407D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 8.2946D-04 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 88.456 0.000 0.760 10.784 390.000 0.000 0.000 89.225 0.000 0.697 10.077 400.000 0.000 0.000 89.429 0.000 0.669 9.901 410.000 0.000 0.000 88.965 0.000 0.684 10.351 420.000 0.000 0.000 88.252 0.000 0.715 11.032 430.000 0.000 0.000 87.770 0.000 0.731 11.499 440.000 0.000 0.000 87.551 0.000 0.737 11.712 450.000 0.000 0.000 87.874 0.000 0.712 11.414 460.000 0.000 0.000 88.926 0.000 0.642 10.432 470.000 0.000 0.000 90.321 0.000 0.553 9.126 480.000 0.000 0.000 91.632 0.000 0.471 7.898 490.000 0.000 0.000 92.792 0.000 0.399 6.808 500.000 0.000 0.000 93.825 0.000 0.332 5.844 510.000 0.000 0.000 94.708 0.000 0.270 5.022 520.000 0.000 0.000 95.391 0.000 0.220 4.390 530.000 0.000 0.000 95.916 0.000 0.179 3.905 540.000 0.000 0.000 96.443 0.000 0.142 3.415 550.000 0.000 0.000 96.959 0.000 0.111 2.930 560.000 0.000 0.000 97.329 0.000 0.091 2.580 570.000 0.000 0.000 97.452 0.000 0.083 2.465 580.000 0.000 0.000 97.217 0.000 0.092 2.691 590.000 0.000 0.000 96.468 0.000 0.119 3.413 600.000 0.000 0.000 94.933 0.000 0.168 4.899 610.000 0.000 0.000 92.765 0.000 0.245 6.990 620.000 0.000 0.000 90.659 0.000 0.355 8.986 630.000 0.000 0.000 89.004 0.000 0.491 10.505 640.000 0.000 0.000 87.547 0.000 0.668 11.784 650.000 0.000 0.000 85.558 0.000 0.900 13.543 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 380.00 * 2 L S *-1.2170D-03 390.00 * 2 L S *-1.0296D-03 400.00 * 2 L S *-8.3095D-04 410.00 * 2 L S *-8.4622D-04 420.00 * 2 L S *-6.8505D-04 430.00 * 2 + + + L + S + + + + + *-8.4696D-04 440.00 * 2 L TE *-6.9808D-04 450.00 * 2 L S *-6.3482D-04 460.00 * 2 L S *-9.4805D-04 470.00 * 2 L S *-1.2618D-03 480.00 * 2 L S *-1.8123D-03 490.00 * 2 L TE *-2.2708D-03 500.00 * 2 L S *-2.2569D-03 510.00 * 2 L S *-2.3728D-03 520.00 * 2 L S *-1.5790D-03 530.00 * 2 + + + + + + L S + + + *-6.1629D-04 540.00 * 2 L S *-9.4603D-04 550.00 * 2 L S *-9.0234D-04 560.00 *2 L S *-1.0632D-03 570.00 *2 LS *-1.0280D-03 580.00 * LS *-1.0176D-03 590.00 * *E *-6.8181D-04 600.00 * LS *-4.9866D-04 610.00 *LS *-4.2185D-04 620.00 *S *-3.3445D-04 630.00 * + + + + + + + + + *-2.6849D-04 640.00 * *-3.0591D-04 650.00 * *-3.6390D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 1.1895D-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 82.965 0.000 1.174 15.861 390.000 0.000 0.000 84.035 0.000 1.082 14.883 400.000 0.000 0.000 84.321 0.000 1.040 14.639 410.000 0.000 0.000 83.674 0.000 1.060 15.265 420.000 0.000 0.000 82.687 0.000 1.104 16.208 430.000 0.000 0.000 82.024 0.000 1.126 16.850 440.000 0.000 0.000 81.724 0.000 1.133 17.142 450.000 0.000 0.000 82.168 0.000 1.096 16.736 460.000 0.000 0.000 83.623 0.000 0.994 15.382 470.000 0.000 0.000 85.579 0.000 0.863 13.559 480.000 0.000 0.000 87.442 0.000 0.740 11.818 490.000 0.000 0.000 89.115 0.000 0.632 10.253 500.000 0.000 0.000 90.622 0.000 0.528 8.850 510.000 0.000 0.000 91.924 0.000 0.432 7.644 520.000 0.000 0.000 92.941 0.000 0.352 6.707 530.000 0.000 0.000 93.729 0.000 0.288 5.983 540.000 0.000 0.000 94.522 0.000 0.230 5.248 550.000 0.000 0.000 95.304 0.000 0.180 4.516 560.000 0.000 0.000 95.868 0.000 0.147 3.985 570.000 0.000 0.000 96.055 0.000 0.135 3.810 580.000 0.000 0.000 95.697 0.000 0.150 4.153 590.000 0.000 0.000 94.561 0.000 0.192 5.246 600.000 0.000 0.000 92.266 0.000 0.269 7.465 610.000 0.000 0.000 89.086 0.000 0.388 10.526 620.000 0.000 0.000 86.068 0.000 0.555 13.377 630.000 0.000 0.000 83.741 0.000 0.761 15.498 640.000 0.000 0.000 81.723 0.000 1.028 17.249 650.000 0.000 0.000 79.019 0.000 1.369 19.612 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 380.00 * 2 L S * 5.9400D-04 390.00 * 2 L S * 2.1236D-04 400.00 * 2 L S * 4.9647D-05 410.00 * 2 L S * 2.3276D-04 420.00 * 2 L S * 4.9181D-04 430.00 * +2 + + L + S + + + + + * 7.8676D-04 440.00 * 2 L S * 1.0616D-03 450.00 * 2 L S * 1.1249D-03 460.00 * 2 L S * 4.1752D-04 470.00 * 2 L S *-2.2252D-04 480.00 * 2 L TE *-9.7838D-04 490.00 * 2 L TE *-1.8576D-03 500.00 * 2 L S *-2.0427D-03 510.00 * 2 L S *-2.8275D-03 520.00 * 2 L S *-3.1925D-03 530.00 * 2 + + + + + L + TE + + + *-3.3021D-03 540.00 * 2 L TE *-4.2842D-03 550.00 * 2 L TE *-3.8297D-03 560.00 * 2 L S *-3.2277D-03 570.00 *2 L S *-2.2046D-03 580.00 *2 L S *-1.2826D-03 590.00 * LS *-7.1324D-04 600.00 * LS *-4.2956D-04 610.00 **E *-3.2301D-04 620.00 *S *-2.8151D-04 630.00 * + + + + + + + + + *-2.2448D-04 640.00 * *-2.5724D-04 650.00 * *-2.1638D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 1.8871D-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 74.560 0.000 1.896 23.544 390.000 0.000 0.000 76.007 0.000 1.758 22.235 400.000 0.000 0.000 76.399 0.000 1.692 21.909 410.000 0.000 0.000 75.522 0.000 1.719 22.758 420.000 0.000 0.000 74.196 0.000 1.780 24.023 430.000 0.000 0.000 73.314 0.000 1.808 24.877 440.000 0.000 0.000 72.919 0.000 1.817 25.265 450.000 0.000 0.000 73.508 0.000 1.762 24.731 460.000 0.000 0.000 75.460 0.000 1.612 22.928 470.000 0.000 0.000 78.136 0.000 1.415 20.449 480.000 0.000 0.000 80.747 0.000 1.228 18.026 490.000 0.000 0.000 83.141 0.000 1.059 15.800 500.000 0.000 0.000 85.341 0.000 0.893 13.767 510.000 0.000 0.000 87.276 0.000 0.737 11.987 520.000 0.000 0.000 88.810 0.000 0.605 10.586 530.000 0.000 0.000 90.012 0.000 0.497 9.491 540.000 0.000 0.000 91.235 0.000 0.399 8.366 550.000 0.000 0.000 92.451 0.000 0.314 7.236 560.000 0.000 0.000 93.335 0.000 0.257 6.408 570.000 0.000 0.000 93.629 0.000 0.237 6.134 580.000 0.000 0.000 93.067 0.000 0.262 6.671 590.000 0.000 0.000 91.299 0.000 0.334 8.367 600.000 0.000 0.000 87.805 0.000 0.460 11.735 610.000 0.000 0.000 83.126 0.000 0.651 16.224 620.000 0.000 0.000 78.844 0.000 0.914 20.242 630.000 0.000 0.000 75.641 0.000 1.235 23.124 640.000 0.000 0.000 72.927 0.000 1.648 25.425 650.000 0.000 0.000 69.392 0.000 2.160 28.449 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 380.00 * 2 L S * 1.9838D-03 390.00 * 2 L S * 1.3517D-03 400.00 * 2 L S * 9.2294D-04 410.00 *1 2 L S * 1.1666D-03 420.00 *1 2 L S * 1.0680D-03 430.00 *1 + 2 + +L + S + + + + + * 1.5687D-03 440.00 *1 2 L S * 2.0385D-03 450.00 *1 2 L S * 1.8048D-03 460.00 *1 2 L S * 1.1548D-03 470.00 *1 2 L S * 4.8003D-04 480.00 *1 2 L S * 2.7037D-05 490.00 *1 2 L S *-8.5846D-04 500.00 * 2 L S *-1.3367D-03 510.00 * 2 L S *-2.1056D-03 520.00 * 2 L S *-2.8884D-03 530.00 * 2 + + + + + L + S + + + *-4.0715D-03 540.00 * 2 L S *-5.0110D-03 550.00 * 2 L S *-4.3547D-03 560.00 * 2 L S *-3.4362D-03 570.00 * 2 L S *-1.8237D-03 580.00 *2 L S *-7.0696D-04 590.00 * LS *-1.8889D-04 600.00 * S *-4.8184D-05 610.00 *S * 7.2998D-05 620.00 *S * 6.6555D-05 630.00 * + + + + + + + + + * 1.1605D-04 640.00 * * 1.8945D-04 650.00 * * 2.2992D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 2.0782D-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 66.610 0.000 2.705 30.686 390.000 0.000 0.000 68.320 0.000 2.524 29.157 400.000 0.000 0.000 68.789 0.000 2.434 28.778 410.000 0.000 0.000 67.752 0.000 2.463 29.785 420.000 0.000 0.000 66.196 0.000 2.537 31.268 430.000 0.000 0.000 65.171 0.000 2.567 32.262 440.000 0.000 0.000 64.715 0.000 2.575 32.711 450.000 0.000 0.000 65.399 0.000 2.503 32.098 460.000 0.000 0.000 67.687 0.000 2.309 30.004 470.000 0.000 0.000 70.886 0.000 2.050 27.064 480.000 0.000 0.000 74.077 0.000 1.799 24.125 490.000 0.000 0.000 77.066 0.000 1.567 21.366 500.000 0.000 0.000 79.870 0.000 1.334 18.796 510.000 0.000 0.000 82.382 0.000 1.111 16.507 520.000 0.000 0.000 84.405 0.000 0.918 14.677 530.000 0.000 0.000 86.010 0.000 0.759 13.231 540.000 0.000 0.000 87.661 0.000 0.612 11.727 550.000 0.000 0.000 89.318 0.000 0.484 10.198 560.000 0.000 0.000 90.533 0.000 0.399 9.068 570.000 0.000 0.000 90.941 0.000 0.367 8.692 580.000 0.000 0.000 90.166 0.000 0.405 9.429 590.000 0.000 0.000 87.755 0.000 0.512 11.733 600.000 0.000 0.000 83.102 0.000 0.695 16.203 610.000 0.000 0.000 77.087 0.000 0.964 21.949 620.000 0.000 0.000 71.785 0.000 1.328 26.886 630.000 0.000 0.000 67.932 0.000 1.771 30.296 640.000 0.000 0.000 64.737 0.000 2.336 32.926 650.000 0.000 0.000 60.687 0.000 3.016 36.296 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 380.00 *1 2 L S * 2.7603D-03 390.00 *1 2 L S * 1.7980D-03 400.00 *1 2 L S * 1.2970D-03 410.00 *1 2 L S * 1.3580D-03 420.00 *1 2 L S * 1.4383D-03 430.00 *1 + 2+ L + + S+ + + + + * 1.8863D-03 440.00 *1 2 L S * 2.3157D-03 450.00 *1 2 L S * 1.8877D-03 460.00 *1 2 L S * 1.5520D-03 470.00 *1 2 L ET * 1.1448D-03 480.00 *1 2 L S * 1.2159D-03 490.00 *1 2 L S * 6.5255D-04 500.00 *1 2 L S * 9.8953D-05 510.00 *1 2 L S *-7.6091D-04 520.00 * 2 L TE *-1.5175D-03 530.00 * + + + + L + S+ + + + *-4.2769D-03 540.00 * 2 L S *-4.6805D-03 550.00 * 2 L S *-4.1317D-03 560.00 * 2 L TE *-2.8477D-03 570.00 * 2 L S *-1.2557D-03 580.00 *2 L S *-1.7487D-04 590.00 *2 LS * 1.9686D-04 600.00 * LS * 2.4584D-04 610.00 *S * 2.6494D-04 620.00 *S * 3.0866D-04 630.00 * + + + + + + + + + * 3.5247D-04 640.00 * * 3.3387D-04 650.00 * * 2.7490D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 2.0097D-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 59.094 0.000 3.624 37.282 390.000 0.000 0.000 60.967 0.000 3.401 35.632 400.000 0.000 0.000 61.487 0.000 3.286 35.228 410.000 0.000 0.000 60.351 0.000 3.314 36.335 420.000 0.000 0.000 58.659 0.000 3.395 37.946 430.000 0.000 0.000 57.556 0.000 3.425 39.019 440.000 0.000 0.000 57.067 0.000 3.429 39.504 450.000 0.000 0.000 57.805 0.000 3.341 38.854 460.000 0.000 0.000 60.293 0.000 3.106 36.601 470.000 0.000 0.000 63.835 0.000 2.788 33.377 480.000 0.000 0.000 67.446 0.000 2.473 30.081 490.000 0.000 0.000 70.902 0.000 2.178 26.920 500.000 0.000 0.000 74.210 0.000 1.873 23.917 510.000 0.000 0.000 77.233 0.000 1.573 21.193 520.000 0.000 0.000 79.709 0.000 1.309 18.982 530.000 0.000 0.000 81.700 0.000 1.089 17.211 540.000 0.000 0.000 83.769 0.000 0.883 15.347 550.000 0.000 0.000 85.870 0.000 0.703 13.427 560.000 0.000 0.000 87.426 0.000 0.581 11.992 570.000 0.000 0.000 87.951 0.000 0.536 11.512 580.000 0.000 0.000 86.957 0.000 0.590 12.454 590.000 0.000 0.000 83.899 0.000 0.740 15.362 600.000 0.000 0.000 78.146 0.000 0.988 20.866 610.000 0.000 0.000 70.982 0.000 1.340 27.678 620.000 0.000 0.000 64.898 0.000 1.814 33.288 630.000 0.000 0.000 60.601 0.000 2.387 37.013 640.000 0.000 0.000 57.109 0.000 3.113 39.778 650.000 0.000 0.000 52.794 0.000 3.963 43.243 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 380.00 * 1 L2 S * 9.2992D-04 390.00 * 1 2L S * 1.9561D-04 400.00 * 1 * S *-4.7374D-04 410.00 * 1 * S *-5.6196D-04 420.00 * 1 L 2 S *-1.0936D-03 430.00 * 1 + + L 2 + + +TE + + + + *-7.9986D-04 440.00 * 1 L 2 S *-1.2020D-03 450.00 * 1 L 2 S *-1.1052D-03 460.00 * 1 L2 S *-7.6552D-04 470.00 * 1 2 L S * 2.0334D-04 480.00 * 1 2 L S * 1.9445D-03 490.00 * 1 2 L ET * 3.8774D-03 500.00 * 1 2 L ET * 4.8818D-03 510.00 *1 2 L S * 4.7456D-03 520.00 *1 2 L S * 2.2353D-03 530.00 *1 + 2 + + L + + S + + + + * 7.1506D-04 540.00 * 2 L S * 3.5724D-04 550.00 * 2 L S * 5.4862D-04 560.00 * 2 L S * 1.6423D-03 570.00 * 2 L S * 1.8196D-03 580.00 * 2 L S * 1.4653D-03 590.00 *2 LS * 8.3527D-04 600.00 *2LS * 2.9109D-04 610.00 *S * 3.3538D-05 620.00 *S *-1.3154D-04 630.00 * + + + + + + + + + *-9.1825D-05 640.00 * *-8.6910D-05 650.00 * *-4.0944D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 1.8256D-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 45.368 0.000 5.915 48.718 390.000 0.000 0.000 47.317 0.000 5.612 47.071 400.000 0.000 0.000 47.875 0.000 5.438 46.687 410.000 0.000 0.000 46.696 0.000 5.451 47.853 420.000 0.000 0.000 44.962 0.000 5.532 49.506 430.000 0.000 0.000 43.852 0.000 5.547 50.601 440.000 0.000 0.000 43.365 0.000 5.540 51.095 450.000 0.000 0.000 44.112 0.000 5.421 50.468 460.000 0.000 0.000 46.668 0.000 5.111 48.221 470.000 0.000 0.000 50.434 0.000 4.683 44.884 480.000 0.000 0.000 54.433 0.000 4.244 41.323 490.000 0.000 0.000 58.426 0.000 3.815 37.759 500.000 0.000 0.000 62.414 0.000 3.348 34.238 510.000 0.000 0.000 66.209 0.000 2.867 30.924 520.000 0.000 0.000 69.432 0.000 2.425 28.143 530.000 0.000 0.000 72.103 0.000 2.043 25.854 540.000 0.000 0.000 74.948 0.000 1.680 23.372 550.000 0.000 0.000 77.909 0.000 1.355 20.736 560.000 0.000 0.000 80.153 0.000 1.133 18.714 570.000 0.000 0.000 80.922 0.000 1.049 18.029 580.000 0.000 0.000 79.480 0.000 1.146 19.374 590.000 0.000 0.000 75.166 0.000 1.409 23.425 600.000 0.000 0.000 67.506 0.000 1.814 30.680 610.000 0.000 0.000 58.691 0.000 2.356 38.953 620.000 0.000 0.000 51.747 0.000 3.075 45.178 630.000 0.000 0.000 47.097 0.000 3.943 48.961 640.000 0.000 0.000 43.451 0.000 5.035 51.514 650.000 0.000 0.000 39.158 0.000 6.250 54.592 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 380.00 * 1 L 2 S * 4.2803D-04 390.00 * 1 L 2 S * 3.6369D-04 400.00 * 1 L 2 S *-3.0670D-04 410.00 * 1 L 2 S *-8.8967D-04 420.00 * 1 L 2 S *-1.8531D-03 430.00 * 1 + + 2+ + + S + + + + *-2.2991D-03 440.00 * 1 L 2 S *-3.1155D-03 450.00 * 1 L 2 S *-2.9987D-03 460.00 * 1 L 2 S *-1.9630D-03 470.00 * 1 L 2 S * 7.7797D-05 480.00 * 1 2L S * 2.8406D-03 490.00 * 1 2 L ET * 6.3279D-03 500.00 * 1 2 L S * 7.7382D-03 510.00 * 1 2 L S * 8.2727D-03 520.00 *1 2 L ET * 7.8071D-03 530.00 *1 + 2 + + L + +T + + + + * 7.0985D-03 540.00 *1 2 L ET * 6.6456D-03 550.00 * 2 L S * 6.6819D-03 560.00 * 2 L S * 6.6889D-03 570.00 * 2 L ET * 5.5041D-03 580.00 * 2 L S * 3.5695D-03 590.00 *2 L S * 1.9248D-03 600.00 *2LS * 7.4879D-04 610.00 *S * 3.0654D-04 620.00 *S * 1.8179D-04 630.00 * + + + + + + + + + * 1.2461D-04 640.00 * * 1.4642D-04 650.00 * * 9.7480D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 4.3909D-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 39.155 0.000 7.371 53.474 390.000 0.000 0.000 41.044 0.000 7.029 51.927 400.000 0.000 0.000 41.593 0.000 6.822 51.584 410.000 0.000 0.000 40.456 0.000 6.819 52.725 420.000 0.000 0.000 38.790 0.000 6.891 54.318 430.000 0.000 0.000 37.734 0.000 6.892 55.375 440.000 0.000 0.000 37.273 0.000 6.875 55.852 450.000 0.000 0.000 37.987 0.000 6.741 55.272 460.000 0.000 0.000 40.450 0.000 6.397 53.154 470.000 0.000 0.000 44.133 0.000 5.917 49.950 480.000 0.000 0.000 48.123 0.000 5.417 46.460 490.000 0.000 0.000 52.187 0.000 4.921 42.892 500.000 0.000 0.000 56.335 0.000 4.363 39.302 510.000 0.000 0.000 60.367 0.000 3.774 35.858 520.000 0.000 0.000 63.860 0.000 3.220 32.919 530.000 0.000 0.000 66.803 0.000 2.733 30.464 540.000 0.000 0.000 69.981 0.000 2.266 27.754 550.000 0.000 0.000 73.335 0.000 1.842 24.823 560.000 0.000 0.000 75.910 0.000 1.550 22.540 570.000 0.000 0.000 76.801 0.000 1.438 21.761 580.000 0.000 0.000 75.141 0.000 1.564 23.295 590.000 0.000 0.000 70.254 0.000 1.902 27.845 600.000 0.000 0.000 61.851 0.000 2.400 35.749 610.000 0.000 0.000 52.575 0.000 3.047 44.378 620.000 0.000 0.000 45.535 0.000 3.906 50.559 630.000 0.000 0.000 40.933 0.000 4.948 54.118 640.000 0.000 0.000 37.382 0.000 6.255 56.363 650.000 0.000 0.000 33.295 0.000 7.673 59.033 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 380.00 * 1 L 2 S * 8.6647D-04 390.00 * 1 L 2 S * 7.3747D-04 400.00 * 1 L 2 S * 5.1896D-04 410.00 * 1 L 2 S * 5.7820D-05 420.00 * 1 L 2 S *-4.4192D-04 430.00 * 1 + L + + 2 + + S + + + + *-7.9198D-04 440.00 * 1 L 2 S *-1.4545D-03 450.00 * 1 L 2 S *-1.4647D-03 460.00 * 1 L 2 S *-9.0203D-04 470.00 * 1 L 2 S * 3.3321D-04 480.00 * 1 L 2 S * 1.5619D-03 490.00 * 1 L 2 S * 2.9445D-03 500.00 * 1 L 2 S * 3.7671D-03 510.00 * 1 2 L S * 4.1281D-03 520.00 * 1 2 L ET * 4.1856D-03 530.00 * 1 + 2 + L + + ET + + + + + * 3.6951D-03 540.00 *1 2 L ET * 3.3999D-03 550.00 *1 2 L S * 3.6322D-03 560.00 * 2 L S * 3.2833D-03 570.00 * 2 L S * 2.7502D-03 580.00 * 2 L S * 1.7409D-03 590.00 * 2L S * 8.8663D-04 600.00 ** S * 9.5592D-05 610.00 *S *-1.7375D-04 620.00 *S *-2.4018D-04 630.00 * + + + + + + + + + *-1.7772D-04 640.00 * *-2.0735D-04 650.00 * *-1.3852D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 2.2205D-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 28.199 0.000 11.164 60.637 390.000 0.000 0.000 29.831 0.000 10.743 59.425 400.000 0.000 0.000 30.324 0.000 10.460 59.216 410.000 0.000 0.000 29.355 0.000 10.406 60.239 420.000 0.000 0.000 27.945 0.000 10.441 61.614 430.000 0.000 0.000 27.065 0.000 10.395 62.539 440.000 0.000 0.000 26.686 0.000 10.352 62.962 450.000 0.000 0.000 27.291 0.000 10.184 62.525 460.000 0.000 0.000 29.398 0.000 9.776 60.826 470.000 0.000 0.000 32.636 0.000 9.202 58.162 480.000 0.000 0.000 36.273 0.000 8.587 55.140 490.000 0.000 0.000 40.122 0.000 7.956 51.922 500.000 0.000 0.000 44.221 0.000 7.203 48.576 510.000 0.000 0.000 48.385 0.000 6.362 45.254 520.000 0.000 0.000 52.145 0.000 5.530 42.325 530.000 0.000 0.000 55.430 0.000 4.769 39.800 540.000 0.000 0.000 59.083 0.000 4.022 36.895 550.000 0.000 0.000 63.061 0.000 3.331 33.609 560.000 0.000 0.000 66.205 0.000 2.842 30.953 570.000 0.000 0.000 67.317 0.000 2.650 30.032 580.000 0.000 0.000 65.278 0.000 2.858 31.864 590.000 0.000 0.000 59.489 0.000 3.387 37.125 600.000 0.000 0.000 50.209 0.000 4.096 45.694 610.000 0.000 0.000 40.801 0.000 4.973 54.226 620.000 0.000 0.000 34.145 0.000 6.160 59.695 630.000 0.000 0.000 29.976 0.000 7.621 62.403 640.000 0.000 0.000 26.839 0.000 9.444 63.717 650.000 0.000 0.000 23.384 0.000 11.333 65.283 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 380.00 * 1 L 2 S * 5.5912D-04 390.00 * 1 L 2 S * 6.2716D-04 400.00 * 1 L 2 S * 3.5469D-04 410.00 * 1 L 2 S * 1.4850D-04 420.00 * 1 L 2 S *-1.4675D-04 430.00 * 1 + L + + 2 + + S + + + + *-4.4431D-04 440.00 * 1 L 2 S *-8.8891D-04 450.00 * 1 L 2 S *-1.0405D-03 460.00 * 1 L 2 S *-2.6103D-04 470.00 * 1 L 2 S * 5.4908D-04 480.00 * 1 L 2 ET * 1.7017D-03 490.00 * 1 L 2 S * 2.6147D-03 500.00 * 1 L 2 S * 3.4205D-03 510.00 * 1 L 2 S * 3.9801D-03 520.00 * 1 * ET * 4.4863D-03 530.00 * 1 + 2+L + + S + + + + + * 4.3027D-03 540.00 *1 2 L S * 4.1521D-03 550.00 *1 2 L S * 4.1204D-03 560.00 * 2 L S * 3.6245D-03 570.00 * 2 L S * 2.8409D-03 580.00 * 2 L S * 1.9428D-03 590.00 * * S * 1.1527D-03 600.00 **S * 6.0640D-04 610.00 *S * 3.6929D-04 620.00 *S * 3.1706D-04 630.00 * + + + + + + + + + * 1.9803D-04 640.00 * * 2.0231D-04 650.00 * * 2.8496D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 2.3248D-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 23.511 0.000 13.626 62.863 390.000 0.000 0.000 24.974 0.000 13.167 61.859 400.000 0.000 0.000 25.426 0.000 12.839 61.735 410.000 0.000 0.000 24.567 0.000 12.749 62.684 420.000 0.000 0.000 23.319 0.000 12.754 63.928 430.000 0.000 0.000 22.546 0.000 12.677 64.777 440.000 0.000 0.000 22.215 0.000 12.615 65.170 450.000 0.000 0.000 22.754 0.000 12.430 64.817 460.000 0.000 0.000 24.633 0.000 11.992 63.374 470.000 0.000 0.000 27.559 0.000 11.375 61.067 480.000 0.000 0.000 30.895 0.000 10.707 58.398 490.000 0.000 0.000 34.490 0.000 10.012 55.498 500.000 0.000 0.000 38.398 0.000 9.156 52.446 510.000 0.000 0.000 42.455 0.000 8.172 49.373 520.000 0.000 0.000 46.201 0.000 7.173 46.627 530.000 0.000 0.000 49.536 0.000 6.239 44.225 540.000 0.000 0.000 53.302 0.000 5.312 41.386 550.000 0.000 0.000 57.471 0.000 4.444 38.085 560.000 0.000 0.000 60.821 0.000 3.823 35.357 570.000 0.000 0.000 62.021 0.000 3.575 34.404 580.000 0.000 0.000 59.843 0.000 3.835 36.322 590.000 0.000 0.000 53.784 0.000 4.482 41.734 600.000 0.000 0.000 44.424 0.000 5.306 50.270 610.000 0.000 0.000 35.324 0.000 6.303 58.373 620.000 0.000 0.000 29.088 0.000 7.682 63.230 630.000 0.000 0.000 25.249 0.000 9.397 65.354 640.000 0.000 0.000 22.386 0.000 11.532 66.082 650.000 0.000 0.000 19.302 0.000 13.694 67.003 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 380.00 * L1 2 S *-1.2712D-03 390.00 * L1 2 S *-1.3830D-03 400.00 * L1 2 S *-1.4417D-03 410.00 * L1 2 S *-1.3900D-03 420.00 * L1 2 S *-1.0367D-03 430.00 * L + + + 2 + + S + + + + *-8.0966D-04 440.00 * L 1 2 S *-8.5113D-04 450.00 * L 1 2 S *-4.3128D-04 460.00 * L1 2 S * 7.6319D-05 470.00 * 1L 2 S *-2.7282D-04 480.00 * 1 L 2 S *-1.0930D-03 490.00 * 1 L 2 S *-1.6331D-03 500.00 * 1 L 2 TE *-1.7196D-03 510.00 * 1 L 2 S *-1.3836D-03 520.00 * 1 L 2 S *-9.5757D-04 530.00 * 1 + L + + S+ + + + + + *-6.3809D-04 540.00 * 1 L 2 S *-1.8793D-04 550.00 * 1 * S *-6.0391D-04 560.00 *1 2 L S *-7.0059D-04 570.00 * 2L S *-9.9871D-04 580.00 * 2L S *-8.0599D-04 590.00 * * S *-7.4135D-04 600.00 *2S *-7.5371D-04 610.00 *S *-6.8999D-04 620.00 *S *-7.5066D-04 630.00 * + + + + + + + + + *-8.0971D-04 640.00 * *-9.1264D-04 650.00 * *-9.8951D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 1.0281D-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 15.812 0.000 19.978 64.210 390.000 0.000 0.000 16.916 0.000 19.444 63.640 400.000 0.000 0.000 17.275 0.000 19.018 63.707 410.000 0.000 0.000 16.648 0.000 18.835 64.517 420.000 0.000 0.000 15.733 0.000 18.760 65.508 430.000 0.000 0.000 15.176 0.000 18.603 66.222 440.000 0.000 0.000 14.939 0.000 18.495 66.565 450.000 0.000 0.000 15.343 0.000 18.273 66.384 460.000 0.000 0.000 16.754 0.000 17.782 65.464 470.000 0.000 0.000 18.992 0.000 17.090 63.918 480.000 0.000 0.000 21.615 0.000 16.331 62.054 490.000 0.000 0.000 24.529 0.000 15.523 59.948 500.000 0.000 0.000 27.821 0.000 14.463 57.715 510.000 0.000 0.000 31.388 0.000 13.171 55.441 520.000 0.000 0.000 34.828 0.000 11.788 53.385 530.000 0.000 0.000 38.014 0.000 10.438 51.547 540.000 0.000 0.000 41.726 0.000 9.066 49.207 550.000 0.000 0.000 45.976 0.000 7.750 46.274 560.000 0.000 0.000 49.506 0.000 6.784 43.711 570.000 0.000 0.000 50.808 0.000 6.385 42.807 580.000 0.000 0.000 48.507 0.000 6.777 44.716 590.000 0.000 0.000 42.369 0.000 7.698 49.934 600.000 0.000 0.000 33.567 0.000 8.741 57.692 610.000 0.000 0.000 25.648 0.000 9.978 64.374 620.000 0.000 0.000 20.503 0.000 11.806 67.692 630.000 0.000 0.000 17.413 0.000 14.129 68.458 640.000 0.000 0.000 15.137 0.000 16.999 67.864 650.000 0.000 0.000 12.789 0.000 19.782 67.429 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 380.00 * L 1 2 S *-1.8842D-04 390.00 * L 1 2 S * 5.2312D-05 400.00 * L 1 2 S * 5.9961D-05 410.00 * L 1 2 S * 2.6902D-04 420.00 * L 1 2 S * 5.9777D-04 430.00 * L + 1 + + 2 + + S+ + + + * 1.0362D-03 440.00 * L 1 2 S * 8.4340D-04 450.00 * L 1 2 S * 1.6838D-03 460.00 * L 1 2 S * 1.5756D-03 470.00 * L 1 2 S * 7.1827D-04 480.00 * L1 2 S *-6.5185D-04 490.00 * 1L 2 S *-1.3215D-03 500.00 * 1 L 2 S *-1.7350D-03 510.00 * 1 L 2 S *-1.4955D-03 520.00 * 1 L 2 S *-9.2966D-04 530.00 * 1 + L + + S + + + + + + *-4.0486D-04 540.00 * 1 L 2 S * 1.9788D-04 550.00 * 1 L 2 S *-4.5299D-04 560.00 *1 * S *-4.7122D-04 570.00 *1 L2 S *-7.7077D-04 580.00 * * S *-2.5897D-04 590.00 *L2 S *-1.1899D-04 600.00 *2S * 9.8969D-05 610.00 *S * 2.0934D-04 620.00 *S * 3.2100D-04 630.00 * + + + + + + + + + * 2.0348D-04 640.00 * * 2.6030D-04 650.00 * * 3.1056D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 8.3298D-04 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 12.823 0.000 23.883 63.294 390.000 0.000 0.000 13.761 0.000 23.315 62.924 400.000 0.000 0.000 14.074 0.000 22.839 63.087 410.000 0.000 0.000 13.554 0.000 22.603 63.843 420.000 0.000 0.000 12.790 0.000 22.480 64.730 430.000 0.000 0.000 12.329 0.000 22.278 65.393 440.000 0.000 0.000 12.135 0.000 22.145 65.720 450.000 0.000 0.000 12.478 0.000 21.905 65.618 460.000 0.000 0.000 13.672 0.000 21.391 64.936 470.000 0.000 0.000 15.583 0.000 20.670 63.747 480.000 0.000 0.000 17.847 0.000 19.877 62.276 490.000 0.000 0.000 20.394 0.000 19.024 60.581 500.000 0.000 0.000 23.322 0.000 17.872 58.806 510.000 0.000 0.000 26.557 0.000 16.427 57.016 520.000 0.000 0.000 29.744 0.000 14.840 55.416 530.000 0.000 0.000 32.755 0.000 13.258 53.987 540.000 0.000 0.000 36.315 0.000 11.631 52.054 550.000 0.000 0.000 40.456 0.000 10.052 49.492 560.000 0.000 0.000 43.953 0.000 8.878 47.169 570.000 0.000 0.000 45.263 0.000 8.384 46.353 580.000 0.000 0.000 42.985 0.000 8.852 48.163 590.000 0.000 0.000 37.033 0.000 9.918 53.049 600.000 0.000 0.000 28.795 0.000 11.052 60.153 610.000 0.000 0.000 21.626 0.000 12.401 65.974 620.000 0.000 0.000 17.060 0.000 14.480 68.461 630.000 0.000 0.000 14.338 0.000 17.149 68.513 640.000 0.000 0.000 12.338 0.000 20.425 67.237 650.000 0.000 0.000 10.322 0.000 23.533 66.145 1 COMPARISON SPECTRA NUMBER 13 RESIDUAL 380.00 * L 1 2 S * 2.3625D-04 390.00 * L 1 2 S * 4.6352D-04 400.00 * L 1 2 S * 7.5655D-04 410.00 * L 1 2 S * 1.4548D-03 420.00 * L 1 2 S * 1.9979D-03 430.00 * L + + + 2 + + +S + + + * 2.4495D-03 440.00 * L 1 2 S * 3.0745D-03 450.00 * L 1 2 S * 3.0992D-03 460.00 * L 1 2 S * 1.7209D-03 470.00 * L 1 2 S * 7.4090D-04 480.00 * L 1 2 S *-1.5819D-03 490.00 * L 1 2 TE *-3.0832D-03 500.00 * L 1 2 S *-4.3507D-03 510.00 * L 1 2 S *-4.4496D-03 520.00 * L 1 2 S *-4.1504D-03 530.00 * * + 2+ + S + + + + + + *-3.4138D-03 540.00 * 1L 2 S *-2.8924D-03 550.00 * 1 L 2 S *-3.0273D-03 560.00 * 1 L 2 S *-3.1392D-03 570.00 *1 L 2 TE *-2.9720D-03 580.00 *1L2 S *-1.6169D-03 590.00 *L2TE *-8.6731D-04 600.00 *2S *-2.6863D-04 610.00 *S * 1.4034D-04 620.00 *T * 2.9459D-04 630.00 * + + + + + + + + + * 2.5031D-04 640.00 * * 2.8662D-04 650.00 * * 3.2047D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 13 = 2.4428D-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 7.613 0.000 35.074 57.313 390.000 0.000 0.000 8.220 0.000 34.451 57.328 400.000 0.000 0.000 8.439 0.000 33.872 57.689 410.000 0.000 0.000 8.124 0.000 33.513 58.363 420.000 0.000 0.000 7.653 0.000 33.274 59.073 430.000 0.000 0.000 7.375 0.000 32.964 59.661 440.000 0.000 0.000 7.260 0.000 32.773 59.967 450.000 0.000 0.000 7.483 0.000 32.496 60.020 460.000 0.000 0.000 8.255 0.000 31.948 59.797 470.000 0.000 0.000 9.506 0.000 31.189 59.306 480.000 0.000 0.000 11.017 0.000 30.351 58.632 490.000 0.000 0.000 12.758 0.000 29.440 57.802 500.000 0.000 0.000 14.834 0.000 28.119 57.047 510.000 0.000 0.000 17.228 0.000 26.360 56.411 520.000 0.000 0.000 19.702 0.000 24.314 55.984 530.000 0.000 0.000 22.149 0.000 22.176 55.676 540.000 0.000 0.000 25.136 0.000 19.914 54.950 550.000 0.000 0.000 28.732 0.000 17.660 53.609 560.000 0.000 0.000 31.884 0.000 15.930 52.186 570.000 0.000 0.000 33.112 0.000 15.171 51.716 580.000 0.000 0.000 31.072 0.000 15.829 53.099 590.000 0.000 0.000 25.993 0.000 17.220 56.788 600.000 0.000 0.000 19.472 0.000 18.488 62.040 610.000 0.000 0.000 14.142 0.000 20.059 65.799 620.000 0.000 0.000 10.846 0.000 22.771 66.382 630.000 0.000 0.000 8.892 0.000 26.306 64.802 640.000 0.000 0.000 7.459 0.000 30.545 61.996 650.000 0.000 0.000 6.093 0.000 34.361 59.547 1 COMPARISON SPECTRA NUMBER 14 RESIDUAL 380.00 * L 1 2 S *-4.9662D-04 390.00 * L 1 2 S * 2.5190D-04 400.00 * L 1 2 S * 4.3305D-04 410.00 * L 1 2 ET * 1.2511D-03 420.00 * L 1 2 S * 1.6751D-03 430.00 * L + + 1 + 2 + + + S + + + * 2.0892D-03 440.00 * L 1 2 S * 2.9524D-03 450.00 * L 1 2 S * 2.0149D-03 460.00 * L 1 2 S * 4.5386D-04 470.00 * L 1 2 S *-3.0299D-04 480.00 * L 1 2 S *-2.4084D-03 490.00 * L 1 2 S *-3.8829D-03 500.00 * L 1 2 S *-5.2053D-03 510.00 * L 1 2 S *-5.4517D-03 520.00 * L 1 2 TE *-5.0517D-03 530.00 * L 1+ 2 + + TE + + + + + + *-4.1338D-03 540.00 * L 1 2 TE *-3.7329D-03 550.00 * * 2 TE *-3.6957D-03 560.00 * * 2 S *-3.7145D-03 570.00 * * 2 TE *-3.5244D-03 580.00 ** 2 S *-2.0675D-03 590.00 * 2S *-1.2011D-03 600.00 *2S *-5.5918D-04 610.00 *S *-8.5998D-05 620.00 * * 1.1835D-04 630.00 * + + + + + + + + + * 1.5583D-04 640.00 * * 2.4119D-04 650.00 * * 3.4562D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 14 = 2.7920D-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 5.261 0.000 43.910 50.828 390.000 0.000 0.000 5.701 0.000 43.281 51.019 400.000 0.000 0.000 5.867 0.000 42.662 51.471 410.000 0.000 0.000 5.652 0.000 42.239 52.109 420.000 0.000 0.000 5.324 0.000 41.936 52.740 430.000 0.000 0.000 5.134 0.000 41.570 53.296 440.000 0.000 0.000 5.056 0.000 41.348 53.596 450.000 0.000 0.000 5.219 0.000 41.059 53.722 460.000 0.000 0.000 5.778 0.000 40.509 53.712 470.000 0.000 0.000 6.689 0.000 39.757 53.554 480.000 0.000 0.000 7.800 0.000 38.928 53.272 490.000 0.000 0.000 9.096 0.000 38.021 52.883 500.000 0.000 0.000 10.674 0.000 36.652 52.675 510.000 0.000 0.000 12.541 0.000 34.762 52.697 520.000 0.000 0.000 14.530 0.000 32.485 52.985 530.000 0.000 0.000 16.557 0.000 30.031 53.411 540.000 0.000 0.000 19.082 0.000 27.386 53.532 550.000 0.000 0.000 22.184 0.000 24.700 53.116 560.000 0.000 0.000 24.965 0.000 22.596 52.438 570.000 0.000 0.000 26.080 0.000 21.647 52.273 580.000 0.000 0.000 24.296 0.000 22.421 53.282 590.000 0.000 0.000 19.985 0.000 23.984 56.031 600.000 0.000 0.000 14.687 0.000 25.262 60.051 610.000 0.000 0.000 10.482 0.000 26.933 62.585 620.000 0.000 0.000 7.900 0.000 30.048 62.052 630.000 0.000 0.000 6.365 0.000 34.111 59.525 640.000 0.000 0.000 5.240 0.000 38.871 55.889 650.000 0.000 0.000 4.209 0.000 43.001 52.790 1 COMPARISON SPECTRA NUMBER 15 RESIDUAL 380.00 *L 2 1 S *-6.5864D-04 390.00 *L 2 1 TE *-6.5116D-04 400.00 *L 2 1 S * 2.1114D-03 410.00 *L 2 1 S * 8.6140D-04 420.00 *L 2 1 S * 1.8024D-03 430.00 *L + + 2 + 1+ + + S + + + * 1.4797D-04 440.00 *L 2 1 S * 1.8516D-03 450.00 *L 2 1 S * 2.2936D-03 460.00 *L 2 1 S * 3.7334D-03 470.00 * L 2 1 S * 2.4042D-03 480.00 * L 2 1 S * 3.9927D-03 490.00 * L 2 1 S * 1.2545D-03 500.00 * L 2 1 S * 9.8131D-04 510.00 * L 2 1 S *-9.4420D-04 520.00 * L 2 1 S *-1.1443D-03 530.00 * L + 2 1 + S+ + + + + + + * 6.7065D-04 540.00 * L 21 S *-2.6530D-04 550.00 * L * S *-3.1880D-04 560.00 *L * S *-2.0476D-03 570.00 *L * S *-7.4250D-04 580.00 * * S *-2.7473D-03 590.00 ** S *-1.0036D-03 600.00 *S * 6.7044D-04 610.00 *S * 2.7358D-04 620.00 * *-1.4229D-05 630.00 * + + + + + + + + + * 3.5878D-04 640.00 * * 1.0126D-04 650.00 * *-3.2361D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 15 = 1.6768D-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 2.301 0.000 63.776 33.923 390.000 0.000 0.000 2.508 0.000 63.237 34.254 400.000 0.000 0.000 2.595 0.000 62.664 34.741 410.000 0.000 0.000 2.507 0.000 62.220 35.272 420.000 0.000 0.000 2.366 0.000 61.876 35.759 430.000 0.000 0.000 2.287 0.000 61.488 36.226 440.000 0.000 0.000 2.256 0.000 61.257 36.487 450.000 0.000 0.000 2.335 0.000 60.994 36.672 460.000 0.000 0.000 2.600 0.000 60.524 36.876 470.000 0.000 0.000 3.034 0.000 59.893 37.073 480.000 0.000 0.000 3.572 0.000 59.200 37.228 490.000 0.000 0.000 4.210 0.000 58.439 37.351 500.000 0.000 0.000 5.016 0.000 57.205 37.779 510.000 0.000 0.000 6.018 0.000 55.394 38.588 520.000 0.000 0.000 7.148 0.000 53.073 39.779 530.000 0.000 0.000 8.371 0.000 50.421 41.208 540.000 0.000 0.000 9.953 0.000 47.438 42.610 550.000 0.000 0.000 11.974 0.000 44.275 43.751 560.000 0.000 0.000 13.867 0.000 41.683 44.450 570.000 0.000 0.000 14.673 0.000 40.446 44.880 580.000 0.000 0.000 13.493 0.000 41.351 45.156 590.000 0.000 0.000 10.794 0.000 43.021 46.184 600.000 0.000 0.000 7.721 0.000 44.103 48.176 610.000 0.000 0.000 5.363 0.000 45.767 48.869 620.000 0.000 0.000 3.904 0.000 49.307 46.790 630.000 0.000 0.000 3.024 0.000 53.819 43.157 640.000 0.000 0.000 2.386 0.000 58.779 38.835 650.000 0.000 0.000 1.850 0.000 62.751 35.400 1 COMPARISON SPECTRA NUMBER 16 RESIDUAL 380.00 * 2 1 S *-2.8842D-03 390.00 * 2 1 TE *-2.1291D-03 400.00 * 2 1 S *-2.1371D-03 410.00 * 2 1 S *-1.7245D-03 420.00 * 2 1 S *-2.1914D-03 430.00 * + 2 + + + 1 + + S + + + *-2.3979D-03 440.00 * 2 1 S *-3.2849D-03 450.00 *L 2 1 S *-4.3008D-03 460.00 *L 2 1 S *-4.8671D-03 470.00 *L 2 1 TE *-4.8873D-03 480.00 *L 2 1 TE *-4.7182D-03 490.00 *L 2 1 S *-4.5931D-03 500.00 *L 2 1 TE *-4.5216D-03 510.00 *L 2 1 S *-3.9106D-03 520.00 *L 2 1 TE *-3.1173D-03 530.00 *L 2+ 1 + S + + + + + + + *-2.5402D-03 540.00 *L 2 1 S *-1.9334D-03 550.00 *L 2 1 S *-1.5669D-03 560.00 *L 21 S *-1.2728D-03 570.00 * 21 S *-1.3092D-03 580.00 *21 S *-8.7223D-04 590.00 **S *-7.9416D-04 600.00 *S *-5.4052D-04 610.00 *S *-2.5990D-04 620.00 * *-1.1675D-04 630.00 * + + + + + + + + + *-1.1752D-04 640.00 * * 1.4203D-05 650.00 * * 8.0225D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 16 = 2.8715D-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 1.429 0.000 73.658 24.913 390.000 0.000 0.000 1.562 0.000 73.219 25.219 400.000 0.000 0.000 1.620 0.000 72.738 25.642 410.000 0.000 0.000 1.568 0.000 72.352 26.080 420.000 0.000 0.000 1.482 0.000 72.044 26.474 430.000 0.000 0.000 1.434 0.000 71.704 26.862 440.000 0.000 0.000 1.416 0.000 71.503 27.081 450.000 0.000 0.000 1.468 0.000 71.281 27.251 460.000 0.000 0.000 1.638 0.000 70.896 27.467 470.000 0.000 0.000 1.918 0.000 70.381 27.701 480.000 0.000 0.000 2.266 0.000 69.817 27.917 490.000 0.000 0.000 2.681 0.000 69.197 28.122 500.000 0.000 0.000 3.215 0.000 68.162 28.623 510.000 0.000 0.000 3.892 0.000 66.605 29.503 520.000 0.000 0.000 4.677 0.000 64.556 30.767 530.000 0.000 0.000 5.550 0.000 62.151 32.299 540.000 0.000 0.000 6.701 0.000 59.382 33.916 550.000 0.000 0.000 8.201 0.000 56.376 35.423 560.000 0.000 0.000 9.636 0.000 53.849 36.514 570.000 0.000 0.000 10.266 0.000 52.612 37.122 580.000 0.000 0.000 9.386 0.000 53.479 37.134 590.000 0.000 0.000 7.425 0.000 55.018 37.556 600.000 0.000 0.000 5.264 0.000 55.905 38.831 610.000 0.000 0.000 3.618 0.000 57.405 38.976 620.000 0.000 0.000 2.587 0.000 60.754 36.659 630.000 0.000 0.000 1.962 0.000 64.930 33.107 640.000 0.000 0.000 1.514 0.000 69.351 29.135 650.000 0.000 0.000 1.153 0.000 72.750 26.096 1 COMPARISON SPECTRA NUMBER 17 RESIDUAL 380.00 * 2 1 TE *-3.6377D-03 390.00 * 2 1 S *-3.4484D-03 400.00 * 2 1 S *-3.9020D-03 410.00 * 2 1 TE *-4.2327D-03 420.00 * 2 1 S *-4.9365D-03 430.00 * + + + + + 1 + S + + + *-5.3197D-03 440.00 * 2 1 S *-6.2909D-03 450.00 * 2 1 S *-6.7025D-03 460.00 * 2 1 S *-6.8114D-03 470.00 * 2 1 S *-6.3871D-03 480.00 * 2 1 S *-5.6920D-03 490.00 * 2 1 S *-4.8619D-03 500.00 * 2 1 S *-4.2404D-03 510.00 * 2 1 S *-3.3275D-03 520.00 * 2 1 S *-2.5876D-03 530.00 * 2 + +1 S + + + + + + + *-2.1922D-03 540.00 * 2 1 S *-1.6798D-03 550.00 * 2 1 S *-1.2631D-03 560.00 * 2 1 S *-8.2662D-04 570.00 *2 1 S *-7.8307D-04 580.00 * 1 S *-6.0928D-04 590.00 *1S *-7.0026D-04 600.00 *S *-8.7078D-04 610.00 *S *-8.1801D-04 620.00 * *-7.4351D-04 630.00 * + + + + + + + + + *-7.4500D-04 640.00 * *-6.7873D-04 650.00 * *-6.9985D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 17 = 3.8694D-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 0.673 0.000 85.353 13.973 390.000 0.000 0.000 0.738 0.000 85.078 14.184 400.000 0.000 0.000 0.767 0.000 84.768 14.464 410.000 0.000 0.000 0.745 0.000 84.510 14.745 420.000 0.000 0.000 0.705 0.000 84.301 14.994 430.000 0.000 0.000 0.684 0.000 84.072 15.244 440.000 0.000 0.000 0.676 0.000 83.937 15.387 450.000 0.000 0.000 0.701 0.000 83.793 15.506 460.000 0.000 0.000 0.785 0.000 83.548 15.667 470.000 0.000 0.000 0.922 0.000 83.223 15.855 480.000 0.000 0.000 1.093 0.000 82.868 16.039 490.000 0.000 0.000 1.299 0.000 82.477 16.224 500.000 0.000 0.000 1.568 0.000 81.804 16.627 510.000 0.000 0.000 1.918 0.000 80.765 17.316 520.000 0.000 0.000 2.337 0.000 79.357 18.306 530.000 0.000 0.000 2.819 0.000 77.650 19.532 540.000 0.000 0.000 3.469 0.000 75.625 20.906 550.000 0.000 0.000 4.337 0.000 73.353 22.309 560.000 0.000 0.000 5.192 0.000 71.380 23.428 570.000 0.000 0.000 5.583 0.000 70.381 24.036 580.000 0.000 0.000 5.069 0.000 71.051 23.880 590.000 0.000 0.000 3.960 0.000 72.188 23.851 600.000 0.000 0.000 2.785 0.000 72.755 24.460 610.000 0.000 0.000 1.892 0.000 73.841 24.267 620.000 0.000 0.000 1.322 0.000 76.372 22.306 630.000 0.000 0.000 0.976 0.000 79.423 19.602 640.000 0.000 0.000 0.732 0.000 82.493 16.775 650.000 0.000 0.000 0.546 0.000 84.741 14.713 1 COMPARISON SPECTRA NUMBER 18 RESIDUAL 380.00 * 2 1 S *-1.4299D-03 390.00 * 2 1 S *-1.6592D-03 400.00 * 2 1 S *-2.2161D-03 410.00 * 2 1 S *-2.7356D-03 420.00 * 2 1 S *-3.2891D-03 430.00 * 2 + + + + + 1+ S + + + *-3.5622D-03 440.00 * 2 1 S *-4.0696D-03 450.00 * 2 1 S *-4.1585D-03 460.00 * 2 1 S *-4.0910D-03 470.00 * 2 1 S *-3.5405D-03 480.00 * 2 1 S *-2.8492D-03 490.00 * 2 1 TE *-1.8873D-03 500.00 * 2 1 S *-1.2206D-03 510.00 * 2 1 S *-5.2872D-04 520.00 * 2 1 S *-2.7058D-05 530.00 * 2 + + 1 S + + + + + + + *-1.7542D-05 540.00 * 2 1 S * 3.2519D-04 550.00 * 2 1 S * 6.9643D-04 560.00 *2 1 S * 1.0755D-03 570.00 *2 1 S * 1.0629D-03 580.00 * S * 1.1238D-03 590.00 *1S * 7.7437D-04 600.00 *S * 4.2761D-04 610.00 *S * 4.9945D-04 620.00 * * 4.1298D-04 630.00 * + + + + + + + + + * 3.6508D-04 640.00 * * 5.2217D-04 650.00 * * 5.4479D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 18 = 2.1779D-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 0.446 0.000 89.729 9.825 390.000 0.000 0.000 0.489 0.000 89.528 9.983 400.000 0.000 0.000 0.509 0.000 89.299 10.192 410.000 0.000 0.000 0.494 0.000 89.107 10.399 420.000 0.000 0.000 0.468 0.000 88.949 10.582 430.000 0.000 0.000 0.455 0.000 88.778 10.767 440.000 0.000 0.000 0.450 0.000 88.677 10.873 450.000 0.000 0.000 0.467 0.000 88.571 10.963 460.000 0.000 0.000 0.523 0.000 88.390 11.087 470.000 0.000 0.000 0.615 0.000 88.152 11.233 480.000 0.000 0.000 0.730 0.000 87.892 11.378 490.000 0.000 0.000 0.869 0.000 87.605 11.526 500.000 0.000 0.000 1.052 0.000 87.106 11.842 510.000 0.000 0.000 1.291 0.000 86.328 12.380 520.000 0.000 0.000 1.581 0.000 85.263 13.156 530.000 0.000 0.000 1.919 0.000 83.955 14.125 540.000 0.000 0.000 2.380 0.000 82.386 15.234 550.000 0.000 0.000 3.002 0.000 80.602 16.397 560.000 0.000 0.000 3.621 0.000 79.030 17.349 570.000 0.000 0.000 3.908 0.000 78.224 17.869 580.000 0.000 0.000 3.539 0.000 78.757 17.705 590.000 0.000 0.000 2.752 0.000 79.646 17.602 600.000 0.000 0.000 1.930 0.000 80.065 18.005 610.000 0.000 0.000 1.306 0.000 80.909 17.785 620.000 0.000 0.000 0.904 0.000 82.901 16.195 630.000 0.000 0.000 0.660 0.000 85.265 14.075 640.000 0.000 0.000 0.490 0.000 87.596 11.914 650.000 0.000 0.000 0.362 0.000 89.270 10.367 1 COMPARISON SPECTRA NUMBER 19 RESIDUAL 380.00 * 2 1 S * 9.6646D-04 390.00 * 2 1 S * 6.4025D-04 400.00 * 2 1 S *-4.5297D-05 410.00 * 2 1 S *-1.4789D-04 420.00 * 2 1 TE *-3.7691D-04 430.00 * 2 + + + + + +1 S + + + *-3.1896D-04 440.00 * 2 1 TE *-6.4606D-04 450.00 * 2 1 S *-2.4028D-04 460.00 * 2 1 S *-7.8074D-06 470.00 * 2 1 S * 3.3522D-04 480.00 * 2 1 S * 6.9940D-04 490.00 * 2 1 S * 1.4649D-03 500.00 * 2 1 ET * 1.8378D-03 510.00 * 2 1 S * 2.1135D-03 520.00 * 2 1 ET * 1.8158D-03 530.00 * 2 + + 1 S + + + + + + + * 1.2246D-03 540.00 *2 1 S * 1.1469D-03 550.00 *2 1 S * 1.2033D-03 560.00 *2 1 S * 1.5154D-03 570.00 * *T * 1.3276D-03 580.00 * S * 1.3430D-03 590.00 * S * 9.1453D-04 600.00 *S * 3.8035D-04 610.00 *S * 3.0684D-04 620.00 * * 3.1386D-04 630.00 * + + + + + + + + + * 2.9107D-04 640.00 * * 3.2233D-04 650.00 * * 2.8069D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 19 = 1.0292D-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 0.281 0.000 93.241 6.478 390.000 0.000 0.000 0.308 0.000 93.105 6.587 400.000 0.000 0.000 0.321 0.000 92.948 6.731 410.000 0.000 0.000 0.312 0.000 92.816 6.873 420.000 0.000 0.000 0.296 0.000 92.706 6.998 430.000 0.000 0.000 0.287 0.000 92.588 7.125 440.000 0.000 0.000 0.284 0.000 92.518 7.198 450.000 0.000 0.000 0.295 0.000 92.445 7.260 460.000 0.000 0.000 0.331 0.000 92.322 7.347 470.000 0.000 0.000 0.389 0.000 92.160 7.451 480.000 0.000 0.000 0.463 0.000 91.982 7.555 490.000 0.000 0.000 0.551 0.000 91.786 7.662 500.000 0.000 0.000 0.669 0.000 91.443 7.888 510.000 0.000 0.000 0.824 0.000 90.905 8.271 520.000 0.000 0.000 1.013 0.000 90.161 8.827 530.000 0.000 0.000 1.236 0.000 89.238 9.526 540.000 0.000 0.000 1.542 0.000 88.120 10.338 550.000 0.000 0.000 1.958 0.000 86.834 11.208 560.000 0.000 0.000 2.377 0.000 85.687 11.935 570.000 0.000 0.000 2.574 0.000 85.093 12.333 580.000 0.000 0.000 2.326 0.000 85.481 12.193 590.000 0.000 0.000 1.802 0.000 86.122 12.076 600.000 0.000 0.000 1.262 0.000 86.410 12.329 610.000 0.000 0.000 0.850 0.000 87.014 12.136 620.000 0.000 0.000 0.584 0.000 88.452 10.964 630.000 0.000 0.000 0.422 0.000 90.137 9.441 640.000 0.000 0.000 0.311 0.000 91.770 7.919 650.000 0.000 0.000 0.228 0.000 92.925 6.847 1 COMPARISON SPECTRA NUMBER 20 RESIDUAL 380.00 *2 1ET * 6.1229D-03 390.00 *2 1ET * 5.6020D-03 400.00 *2 1 S * 5.4525D-03 410.00 * 2 1 S * 6.2771D-03 420.00 * 2 1 ET * 7.0584D-03 430.00 * 2 + + + + + + 1 ET + + + * 8.3726D-03 440.00 * 2 1 ET * 9.2445D-03 450.00 * 2 1 S * 9.9063D-03 460.00 * 2 1 ET * 1.0059D-02 470.00 * 2 1 S * 1.0211D-02 480.00 * 2 1 ET * 9.0707D-03 490.00 * 2 1 S * 9.1577D-03 500.00 * 2 1 ET * 8.5324D-03 510.00 * 2 1 S * 7.5284D-03 520.00 *2 1 S * 5.9173D-03 530.00 *2 + + 1ET + + + + + + + * 4.0848D-03 540.00 *2 1S * 3.1298D-03 550.00 * *T * 2.3131D-03 560.00 * S * 2.1844D-03 570.00 * S * 1.6606D-03 580.00 * S * 1.4608D-03 590.00 * S * 7.7539D-04 600.00 *S * 2.6423D-04 610.00 *S *-7.9283D-06 620.00 * *-4.6358D-05 630.00 * + + + + + + + + + *-1.6876D-04 640.00 * *-3.7787D-04 650.00 * *-1.9078D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 20 = 6.2634D-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 0.159 0.000 96.026 3.814 390.000 0.000 0.000 0.175 0.000 95.944 3.881 400.000 0.000 0.000 0.183 0.000 95.849 3.968 410.000 0.000 0.000 0.177 0.000 95.768 4.054 420.000 0.000 0.000 0.168 0.000 95.702 4.130 430.000 0.000 0.000 0.164 0.000 95.629 4.207 440.000 0.000 0.000 0.162 0.000 95.587 4.252 450.000 0.000 0.000 0.168 0.000 95.542 4.290 460.000 0.000 0.000 0.189 0.000 95.468 4.344 470.000 0.000 0.000 0.222 0.000 95.370 4.408 480.000 0.000 0.000 0.264 0.000 95.262 4.473 490.000 0.000 0.000 0.315 0.000 95.144 4.541 500.000 0.000 0.000 0.383 0.000 94.935 4.682 510.000 0.000 0.000 0.473 0.000 94.606 4.921 520.000 0.000 0.000 0.583 0.000 94.147 5.269 530.000 0.000 0.000 0.715 0.000 93.575 5.711 540.000 0.000 0.000 0.896 0.000 92.874 6.229 550.000 0.000 0.000 1.145 0.000 92.062 6.793 560.000 0.000 0.000 1.398 0.000 91.330 7.273 570.000 0.000 0.000 1.518 0.000 90.947 7.536 580.000 0.000 0.000 1.369 0.000 91.195 7.436 590.000 0.000 0.000 1.057 0.000 91.600 7.343 600.000 0.000 0.000 0.739 0.000 91.775 7.486 610.000 0.000 0.000 0.497 0.000 92.155 7.348 620.000 0.000 0.000 0.339 0.000 93.066 6.595 630.000 0.000 0.000 0.243 0.000 94.121 5.636 640.000 0.000 0.000 0.178 0.000 95.129 4.693 650.000 0.000 0.000 0.130 0.000 95.833 4.037