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 Sylva Bordovska METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* ABSENT ABSENT keto ABSENT H ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 keto(1)H(1)................... 5.0000 VARY VARY NUMBER OF METALS = 0 NUMBER OF LIGANDS = 1 NUMBER OF COMPLEXES = 1 NUMBER OF CONSTANT TO BE VARIED = 1 NUMBER OF SETS OF MOLAR ABSORPTIVITIES TO BE FOUND = 2 THE FOLLOWING#MOL. ABS. OF THE COMPONENT(S) WILL BE VARIED. I.E... keto THE MOL. ABS. OF ALL OTHER COMPONENTS WILL BE FIXED THE FOLLOWING SPECIES AND/OR COMPLEXES HAVE FIXED (ZERO OR READ IN) MOL.ABS. MTL1 IS ABSENT 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 270.3 TO 351.2 AT 2.1 INTERVALS ABSORBANCE MATRIX FOR 12 SOLUTIONS AND 39 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 29 30 31 32 33 34 35 36 37 38 39 1 0.6227 0.5783 0.5308 0.4825 0.4361 0.3901 0.3475 0.3091 0.2741 0.2419 0.2134 0.1874 0.1653 0.1448 0.1258 0.1082 0.0929 0.0791 0.0665 0.0554 0.0468 0.0388 0.0323 0.0267 0.0227 0.0223 0.0198 0.0165 0.0146 0.0135 0.0113 0.0102 0.0100 0.0101 0.0068 0.0077 0.0070 0.0073 0.0043 2 0.6205 0.5762 0.5287 0.4800 0.4332 0.3886 0.3464 0.3077 0.2727 0.2416 0.2118 0.1874 0.1641 0.1428 0.1256 0.1081 0.0916 0.0786 0.0661 0.0531 0.0451 0.0369 0.0310 0.0254 0.0221 0.0203 0.0161 0.0157 0.0134 0.0111 0.0108 0.0092 0.0087 0.0095 0.0061 0.0060 0.0052 0.0056 0.0040 3 0.6175 0.5742 0.5261 0.4782 0.4312 0.3876 0.3457 0.3072 0.2725 0.2410 0.2123 0.1871 0.1645 0.1438 0.1254 0.1080 0.0917 0.0788 0.0655 0.0558 0.0456 0.0369 0.0308 0.0270 0.0231 0.0206 0.0174 0.0155 0.0134 0.0131 0.0114 0.0107 0.0102 0.0117 0.0071 0.0067 0.0066 0.0055 0.0046 4 0.6160 0.5724 0.5238 0.4757 0.4304 0.3863 0.3445 0.3063 0.2713 0.2399 0.2118 0.1866 0.1642 0.1431 0.1254 0.1076 0.0916 0.0785 0.0664 0.0543 0.0456 0.0369 0.0321 0.0260 0.0227 0.0220 0.0175 0.0157 0.0142 0.0126 0.0109 0.0109 0.0103 0.0103 0.0070 0.0069 0.0054 0.0066 0.0047 5 0.6131 0.5691 0.5222 0.4750 0.4282 0.3841 0.3427 0.3042 0.2714 0.2395 0.2108 0.1859 0.1630 0.1425 0.1241 0.1073 0.0914 0.0782 0.0656 0.0536 0.0452 0.0370 0.0309 0.0265 0.0230 0.0205 0.0180 0.0164 0.0136 0.0128 0.0118 0.0118 0.0102 0.0109 0.0071 0.0074 0.0072 0.0070 0.0046 6 0.5861 0.5426 0.4959 0.4499 0.4057 0.3631 0.3253 0.2890 0.2577 0.2267 0.2016 0.1766 0.1554 0.1358 0.1174 0.1009 0.0851 0.0739 0.0616 0.0507 0.0435 0.0362 0.0297 0.0256 0.0234 0.0220 0.0184 0.0167 0.0147 0.0133 0.0122 0.0115 0.0099 0.0112 0.0083 0.0086 0.0078 0.0084 0.0063 7 0.5738 0.5307 0.4848 0.4398 0.3963 0.3564 0.3170 0.2818 0.2515 0.2211 0.1953 0.1724 0.1512 0.1309 0.1139 0.0976 0.0818 0.0704 0.0581 0.0479 0.0406 0.0343 0.0284 0.0241 0.0209 0.0199 0.0171 0.0161 0.0155 0.0130 0.0111 0.0115 0.0094 0.0106 0.0073 0.0091 0.0074 0.0076 0.0064 8 0.5604 0.5177 0.4733 0.4278 0.3850 0.3453 0.3079 0.2736 0.2434 0.2156 0.1904 0.1670 0.1461 0.1270 0.1100 0.0935 0.0789 0.0673 0.0559 0.0457 0.0375 0.0323 0.0262 0.0225 0.0200 0.0188 0.0154 0.0145 0.0146 0.0120 0.0114 0.0101 0.0104 0.0109 0.0074 0.0073 0.0062 0.0070 0.0059 9 0.4926 0.4527 0.4104 0.3719 0.3338 0.2990 0.2672 0.2376 0.2116 0.1870 0.1650 0.1446 0.1262 0.1097 0.0946 0.0797 0.0662 0.0560 0.0472 0.0385 0.0324 0.0282 0.0236 0.0197 0.0184 0.0177 0.0159 0.0158 0.0131 0.0113 0.0107 0.0106 0.0115 0.0110 0.0088 0.0088 0.0079 0.0091 0.0074 10 0.4772 0.4378 0.3959 0.3588 0.3210 0.2880 0.2560 0.2282 0.2028 0.1788 0.1579 0.1389 0.1206 0.1046 0.0887 0.0752 0.0621 0.0525 0.0438 0.0349 0.0293 0.0237 0.0205 0.0181 0.0161 0.0159 0.0136 0.0123 0.0112 0.0114 0.0091 0.0090 0.0085 0.0094 0.0059 0.0064 0.0056 0.0072 0.0049 11 0.4644 0.4256 0.3852 0.3480 0.3123 0.2795 0.2495 0.2215 0.1975 0.1740 0.1525 0.1343 0.1169 0.1011 0.0871 0.0727 0.0599 0.0509 0.0413 0.0339 0.0283 0.0233 0.0199 0.0164 0.0148 0.0159 0.0136 0.0122 0.0110 0.0107 0.0097 0.0080 0.0088 0.0088 0.0077 0.0065 0.0057 0.0066 0.0043 12 0.4523 0.4130 0.3752 0.3379 0.3038 0.2718 0.2423 0.2147 0.1919 0.1696 0.1488 0.1310 0.1135 0.0976 0.0835 0.0701 0.0585 0.0491 0.0406 0.0324 0.0277 0.0227 0.0199 0.0164 0.0161 0.0150 0.0140 0.0133 0.0122 0.0111 0.0106 0.0110 0.0090 0.0101 0.0069 0.0071 0.0058 0.0077 0.0059 TRACE= 1.694505 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 39 COLUMNS AND 12 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 1.694358 1.694358 0.000148 38 0.001971 2 0.000130 1.694488 0.000017 37 0.000686 3 0.000010 1.694498 0.000007 36 0.000443 4 0.000002 1.694500 0.000005 35 0.000395 5 0.000001 1.694501 0.000004 34 0.000355 6 0.000001 1.694502 0.000003 33 0.000316 7 0.000001 1.694503 0.000002 32 0.000277 8 0.000001 1.694503 0.000002 31 0.000239 9 0.000001 1.694504 0.000001 30 0.000202 10 0.000001 1.694504 0.000001 29 0.000155 11 0.000000 1.694505 0.000000 28 0.000090 12 0.000000 1.694505 0.000000 27 0.000030 13 0.000000 1.694505 0.000000 26 0.000029 14 0.000000 1.694505 0.000000 25 0.000028 15 0.000000 1.694505 0.000000 24 0.000027 16 0.000000 1.694505 0.000000 23 0.000027 17 0.000000 1.694505 0.000000 22 0.000026 18 0.000000 1.694505 0.000000 21 0.000026 19 0.000000 1.694505 0.000000 20 0.000025 20 0.000000 1.694505 0.000000 19 0.000024 21 0.000000 1.694505 0.000000 18 0.000024 22 0.000000 1.694505 0.000000 17 0.000023 23 0.000000 1.694505 0.000000 16 0.000022 24 0.000000 1.694505 0.000000 15 0.000021 25 0.000000 1.694505 0.000000 14 0.000021 26 0.000000 1.694505 0.000000 13 0.000020 27 0.000000 1.694505 0.000000 12 0.000020 28 0.000000 1.694505 0.000000 11 0.000019 29 0.000000 1.694505 0.000000 10 0.000019 30 0.000000 1.694505 0.000000 9 0.000018 31 0.000000 1.694505 0.000000 8 0.000017 32 0.000000 1.694505 0.000000 7 0.000016 33 0.000000 1.694505 0.000000 6 0.000016 34 0.000000 1.694505 0.000000 5 0.000015 35 0.000000 1.694505 0.000000 4 0.000014 36 0.000000 1.694505 0.000000 3 0.000013 37 0.000000 1.694505 0.000000 2 0.000012 38 0.000000 1.694505 0.000000 1 0.000011 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 8 3 -0.001 TRACE= 1.694440 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 39 COLUMNS AND 12 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 1.694292 1.694292 0.000147 38 0.001970 2 0.000130 1.694422 0.000017 37 0.000684 3 0.000010 1.694433 0.000007 36 0.000440 4 0.000002 1.694434 0.000005 35 0.000391 5 0.000001 1.694435 0.000004 34 0.000351 6 0.000001 1.694436 0.000003 33 0.000311 7 0.000001 1.694437 0.000002 32 0.000271 8 0.000001 1.694438 0.000002 31 0.000234 9 0.000001 1.694439 0.000001 30 0.000196 10 0.000000 1.694439 0.000001 29 0.000151 11 0.000000 1.694440 0.000000 28 0.000091 12 0.000000 1.694440 0.000000 27 0.000025 13 0.000000 1.694440 0.000000 26 0.000025 14 0.000000 1.694440 0.000000 25 0.000024 15 0.000000 1.694440 0.000000 24 0.000024 16 0.000000 1.694440 0.000000 23 0.000023 17 0.000000 1.694440 0.000000 22 0.000023 18 0.000000 1.694440 0.000000 21 0.000022 19 0.000000 1.694440 0.000000 20 0.000022 20 0.000000 1.694440 0.000000 19 0.000021 21 0.000000 1.694440 0.000000 18 0.000021 22 0.000000 1.694440 0.000000 17 0.000020 23 0.000000 1.694440 0.000000 16 0.000020 24 0.000000 1.694440 0.000000 15 0.000019 25 0.000000 1.694440 0.000000 14 0.000019 26 0.000000 1.694440 0.000000 13 0.000018 27 0.000000 1.694440 0.000000 12 0.000018 28 0.000000 1.694440 0.000000 11 0.000017 29 0.000000 1.694440 0.000000 10 0.000017 30 0.000000 1.694440 0.000000 9 0.000016 31 0.000000 1.694440 0.000000 8 0.000016 32 0.000000 1.694440 0.000000 7 0.000015 33 0.000000 1.694440 0.000000 6 0.000015 34 0.000000 1.694440 0.000000 5 0.000014 35 0.000000 1.694440 0.000000 4 0.000014 36 0.000000 1.694440 0.000000 3 0.000014 37 0.000000 1.694440 0.000000 2 0.000013 38 0.000000 1.694440 0.000000 1 0.000013 THERE ARE NO KNOWN MOLAR ABSORPTIVITIES FOR THIS SYSTEM. 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 0.0000D-01 0.0000D-01 4.3485D-05 0.0000D-01 8.358 1.000 0.00 0.00 0.00 0.00 0.00********** 2 0.0000D-01 0.0000D-01 4.3473D-05 0.0000D-01 6.545 1.000 0.00 0.00 0.00 0.00 0.01********** 3 0.0000D-01 0.0000D-01 4.3469D-05 0.0000D-01 5.469 1.000 0.00 0.00 0.00 0.00 0.08********** 4 0.0000D-01 0.0000D-01 4.3467D-05 0.0000D-01 5.393 1.000 0.00 0.00 0.00 0.00 0.09********** 5 0.0000D-01 0.0000D-01 4.3466D-05 0.0000D-01 5.344 1.000 0.00 0.00 0.00 0.00 0.10********** 6 0.0000D-01 0.0000D-01 4.3462D-05 0.0000D-01 4.636 1.000 0.00 0.00 0.00 0.00 0.53********** 7 0.0000D-01 0.0000D-01 4.3461D-05 0.0000D-01 4.500 1.000 0.00 0.00 0.00 0.00 0.73********** 8 0.0000D-01 0.0000D-01 4.3459D-05 0.0000D-01 4.352 1.000 0.00 0.00 0.00 0.00 1.02********** 9 0.0000D-01 0.0000D-01 4.3445D-05 0.0000D-01 3.747 1.000 0.00 0.00 0.00 0.00 4.12********** 10 0.0000D-01 0.0000D-01 4.3441D-05 0.0000D-01 3.592 1.000 0.00 0.00 0.00 0.00 5.89********** 11 0.0000D-01 0.0000D-01 4.3437D-05 0.0000D-01 3.449 1.000 0.00 0.00 0.00 0.00 8.20********** 12 0.0000D-01 0.0000D-01 4.3428D-05 0.0000D-01 3.278 1.000 0.00 0.00 0.00 0.00 12.14********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.846927D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.604756D-01 DE = -0.160131D-03 BC(INVERT) = 0.118074D+02 OVERSHIFT, VARIABLE CONSTANT NO. 1 X(I)=-7.141E-01 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 1.3194D-02 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 8.6560D-03 1 4.6430 0.0297 SHIFT= -0.3570 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.838857D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.458690D-01 DE = 0.191487D-04 BC(INVERT) = 0.119210D+02 OVERSHIFT, VARIABLE CONSTANT NO. 1 X(I)=-5.468E-01 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 4.8626D-03 1 4.3696 0.0168 SHIFT= -0.2734 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.791027D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.260291D-01 DE = 0.158104D-03 BC(INVERT) = 0.126418D+02 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.0108D-03 1 4.0405 0.0036 SHIFT= -0.3291 3 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.566993D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.200510D-02 DE = 0.237929D-03 BC(INVERT) = 0.176369D+02 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 9.1727D-04 1 4.0051 0.0039 SHIFT= -0.0354 4 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.541692D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.140813D-05 DE = 0.239264D-03 BC(INVERT) = 0.184607D+02 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 9.1727D-04 1 4.0051 0.0039 SHIFT= 0.0000 5 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 5 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 12 SOLUTIONS AND 39 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 29 30 31 32 33 34 35 36 37 38 39 1 0.6227 0.5783 0.5308 0.4825 0.4361 0.3901 0.3475 0.3091 0.2741 0.2419 0.2134 0.1874 0.1653 0.1448 0.1258 0.1082 0.0929 0.0791 0.0665 0.0554 0.0468 0.0388 0.0323 0.0267 0.0227 0.0223 0.0198 0.0165 0.0146 0.0135 0.0113 0.0102 0.0100 0.0101 0.0068 0.0077 0.0070 0.0073 0.0043 2 0.6205 0.5762 0.5287 0.4800 0.4332 0.3886 0.3464 0.3077 0.2727 0.2416 0.2118 0.1874 0.1641 0.1428 0.1256 0.1081 0.0916 0.0786 0.0661 0.0531 0.0451 0.0369 0.0310 0.0254 0.0221 0.0203 0.0161 0.0157 0.0134 0.0111 0.0108 0.0092 0.0087 0.0095 0.0061 0.0060 0.0052 0.0056 0.0040 3 0.6175 0.5742 0.5261 0.4782 0.4312 0.3876 0.3457 0.3072 0.2725 0.2410 0.2123 0.1871 0.1645 0.1438 0.1254 0.1080 0.0917 0.0788 0.0655 0.0558 0.0456 0.0369 0.0308 0.0270 0.0231 0.0206 0.0174 0.0155 0.0134 0.0131 0.0114 0.0107 0.0102 0.0117 0.0071 0.0067 0.0066 0.0055 0.0046 4 0.6160 0.5724 0.5238 0.4757 0.4304 0.3863 0.3445 0.3063 0.2713 0.2399 0.2118 0.1866 0.1642 0.1431 0.1254 0.1076 0.0916 0.0785 0.0664 0.0543 0.0456 0.0369 0.0321 0.0260 0.0227 0.0220 0.0175 0.0157 0.0142 0.0126 0.0109 0.0109 0.0103 0.0103 0.0070 0.0069 0.0054 0.0066 0.0047 5 0.6131 0.5691 0.5222 0.4750 0.4282 0.3841 0.3427 0.3042 0.2714 0.2395 0.2108 0.1859 0.1630 0.1425 0.1241 0.1073 0.0914 0.0782 0.0656 0.0536 0.0452 0.0370 0.0309 0.0265 0.0230 0.0205 0.0180 0.0164 0.0136 0.0128 0.0118 0.0118 0.0102 0.0109 0.0071 0.0074 0.0072 0.0070 0.0046 6 0.5861 0.5426 0.4959 0.4499 0.4057 0.3631 0.3253 0.2890 0.2577 0.2267 0.2016 0.1766 0.1554 0.1358 0.1174 0.1009 0.0851 0.0739 0.0616 0.0507 0.0435 0.0362 0.0297 0.0256 0.0234 0.0220 0.0184 0.0167 0.0147 0.0133 0.0122 0.0115 0.0099 0.0112 0.0083 0.0086 0.0078 0.0084 0.0063 7 0.5738 0.5307 0.4848 0.4398 0.3963 0.3564 0.3170 0.2818 0.2515 0.2211 0.1953 0.1724 0.1512 0.1309 0.1139 0.0976 0.0818 0.0704 0.0581 0.0479 0.0406 0.0343 0.0284 0.0241 0.0209 0.0199 0.0171 0.0161 0.0155 0.0130 0.0111 0.0115 0.0094 0.0106 0.0073 0.0091 0.0074 0.0076 0.0064 8 0.5604 0.5177 0.4725 0.4278 0.3850 0.3453 0.3079 0.2736 0.2434 0.2156 0.1904 0.1670 0.1461 0.1270 0.1100 0.0935 0.0789 0.0673 0.0559 0.0457 0.0375 0.0323 0.0262 0.0225 0.0200 0.0188 0.0154 0.0145 0.0146 0.0120 0.0114 0.0101 0.0104 0.0109 0.0074 0.0073 0.0062 0.0070 0.0059 9 0.4926 0.4527 0.4104 0.3719 0.3338 0.2990 0.2672 0.2376 0.2116 0.1870 0.1650 0.1446 0.1262 0.1097 0.0946 0.0797 0.0662 0.0560 0.0472 0.0385 0.0324 0.0282 0.0236 0.0197 0.0184 0.0177 0.0159 0.0158 0.0131 0.0113 0.0107 0.0106 0.0115 0.0110 0.0088 0.0088 0.0079 0.0091 0.0074 10 0.4772 0.4378 0.3959 0.3588 0.3210 0.2880 0.2560 0.2282 0.2028 0.1788 0.1579 0.1389 0.1206 0.1046 0.0887 0.0752 0.0621 0.0525 0.0438 0.0349 0.0293 0.0237 0.0205 0.0181 0.0161 0.0159 0.0136 0.0123 0.0112 0.0114 0.0091 0.0090 0.0085 0.0094 0.0059 0.0064 0.0056 0.0072 0.0049 11 0.4644 0.4256 0.3852 0.3480 0.3123 0.2795 0.2495 0.2215 0.1975 0.1740 0.1525 0.1343 0.1169 0.1011 0.0871 0.0727 0.0599 0.0509 0.0413 0.0339 0.0283 0.0233 0.0199 0.0164 0.0148 0.0159 0.0136 0.0122 0.0110 0.0107 0.0097 0.0080 0.0088 0.0088 0.0077 0.0065 0.0057 0.0066 0.0043 12 0.4523 0.4130 0.3752 0.3379 0.3038 0.2718 0.2423 0.2147 0.1919 0.1696 0.1488 0.1310 0.1135 0.0976 0.0835 0.0701 0.0585 0.0491 0.0406 0.0324 0.0277 0.0227 0.0199 0.0164 0.0161 0.0150 0.0140 0.0133 0.0122 0.0111 0.0106 0.0110 0.0090 0.0101 0.0069 0.0071 0.0058 0.0077 0.0059 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 12 SOLUTIONS AND 39 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 29 30 31 32 33 34 35 36 37 38 39 1 0.0005 0.0006 -0.0001 -0.0002 -0.0007 0.0005 0.0009 0.0005 0.0010 0.0010 0.0009 0.0013 0.0006 0.0001 0.0007 0.0008 -0.0003 0.0005 0.0002 -0.0004 -0.0006 -0.0007 -0.0005 0.0001 0.0005 -0.0007 -0.0018 -0.0002 -0.0002 -0.0006 0.0002 0.0006 0.0000 0.0006 0.0003 -0.0003 -0.0004 -0.0005 0.0006 2 0.0019 0.0020 0.0014 0.0017 0.0016 0.0015 0.0016 0.0015 0.0020 0.0010 0.0022 0.0011 0.0016 0.0019 0.0007 0.0007 0.0010 0.0009 0.0005 0.0018 0.0011 0.0011 0.0007 0.0013 0.0011 0.0012 0.0019 0.0006 0.0010 0.0018 0.0007 0.0017 0.0013 0.0012 0.0010 0.0014 0.0014 0.0011 0.0009 3 -0.0012 -0.0020 -0.0017 -0.0018 -0.0012 -0.0019 -0.0016 -0.0015 -0.0009 -0.0011 -0.0006 -0.0007 -0.0007 -0.0009 -0.0006 -0.0007 -0.0004 -0.0005 0.0001 -0.0017 -0.0001 0.0006 0.0005 -0.0006 -0.0002 0.0008 0.0004 0.0007 0.0009 -0.0003 0.0000 0.0000 -0.0002 -0.0010 0.0000 0.0007 0.0000 0.0012 0.0003 4 -0.0010 -0.0014 -0.0006 -0.0004 -0.0013 -0.0014 -0.0013 -0.0012 -0.0003 -0.0005 -0.0007 -0.0007 -0.0008 -0.0004 -0.0010 -0.0005 -0.0006 -0.0004 -0.0010 -0.0004 -0.0003 0.0004 -0.0009 0.0003 0.0001 -0.0007 0.0003 0.0005 0.0001 0.0002 0.0005 -0.0001 -0.0004 0.0004 0.0001 0.0005 0.0012 0.0001 0.0003 5 0.0010 0.0010 0.0002 -0.0004 0.0002 0.0001 0.0000 0.0004 -0.0009 -0.0005 0.0000 -0.0003 0.0002 -0.0001 0.0001 -0.0005 -0.0006 -0.0003 -0.0003 0.0003 0.0000 0.0003 0.0002 -0.0002 -0.0002 0.0007 -0.0002 -0.0002 0.0007 0.0000 -0.0004 -0.0011 -0.0002 -0.0002 0.0000 0.0000 -0.0006 -0.0002 0.0004 6 -0.0015 -0.0010 -0.0005 -0.0002 -0.0003 0.0005 -0.0010 -0.0008 -0.0016 -0.0005 -0.0021 -0.0009 -0.0013 -0.0015 -0.0006 -0.0007 -0.0004 -0.0013 -0.0009 -0.0008 -0.0016 -0.0015 -0.0007 -0.0011 -0.0019 -0.0018 -0.0013 -0.0011 -0.0008 -0.0009 -0.0011 -0.0010 -0.0001 -0.0007 -0.0012 -0.0012 -0.0012 -0.0014 -0.0012 7 0.0001 0.0005 0.0008 0.0008 0.0008 -0.0003 0.0006 0.0004 -0.0005 0.0005 0.0001 -0.0004 -0.0004 0.0004 0.0002 0.0001 0.0008 0.0003 0.0009 0.0006 0.0001 -0.0006 -0.0002 -0.0003 0.0001 -0.0001 -0.0003 -0.0007 -0.0018 -0.0007 -0.0001 -0.0010 0.0004 -0.0002 -0.0001 -0.0017 -0.0009 -0.0006 -0.0012 8 -0.0002 0.0002 0.0004 0.0011 0.0014 0.0012 0.0011 0.0010 0.0009 0.0001 -0.0003 0.0004 0.0004 0.0006 0.0006 0.0010 0.0008 0.0009 0.0009 0.0009 0.0017 0.0002 0.0010 0.0005 0.0004 0.0005 0.0011 0.0006 -0.0011 0.0002 -0.0005 0.0003 -0.0006 -0.0005 -0.0002 0.0000 0.0002 0.0001 -0.0006 9 0.0000 -0.0002 0.0005 -0.0002 0.0001 0.0002 -0.0004 -0.0005 -0.0003 -0.0005 -0.0008 -0.0002 -0.0004 -0.0007 -0.0009 -0.0006 -0.0003 -0.0001 -0.0009 -0.0009 -0.0007 -0.0017 -0.0012 -0.0008 -0.0011 -0.0008 -0.0012 -0.0020 -0.0007 0.0001 -0.0004 -0.0007 -0.0020 -0.0010 -0.0015 -0.0014 -0.0016 -0.0015 -0.0017 10 -0.0001 -0.0004 0.0007 -0.0003 0.0007 0.0002 0.0010 0.0002 0.0008 0.0008 0.0003 0.0002 0.0004 0.0001 0.0011 0.0003 0.0006 0.0006 0.0001 0.0007 0.0006 0.0013 0.0007 -0.0001 0.0006 0.0005 0.0008 0.0012 0.0011 -0.0001 0.0011 0.0008 0.0009 0.0006 0.0015 0.0009 0.0007 0.0005 0.0008 11 0.0003 -0.0002 -0.0001 0.0000 -0.0002 0.0001 -0.0002 0.0000 0.0001 0.0003 0.0009 0.0005 0.0003 0.0002 -0.0005 0.0001 0.0002 -0.0001 0.0007 -0.0001 0.0002 0.0006 0.0005 0.0008 0.0013 0.0000 0.0004 0.0011 0.0010 0.0004 0.0004 0.0017 0.0006 0.0010 -0.0003 0.0008 0.0006 0.0012 0.0015 12 0.0003 0.0007 -0.0011 -0.0001 -0.0011 -0.0007 -0.0006 0.0001 -0.0002 -0.0005 0.0000 -0.0002 0.0000 0.0004 0.0001 -0.0001 -0.0009 -0.0004 -0.0005 -0.0001 -0.0005 0.0001 -0.0004 0.0001 -0.0005 0.0005 -0.0002 -0.0003 -0.0003 -0.0001 -0.0006 -0.0014 0.0004 -0.0003 0.0006 0.0002 0.0005 0.0001 0.0000 ***************************************************************************************************************************** STATISTICAL ANALYSIS OF RESIDUALS - - - EACH SPECTRUM HAS 38 DEGREES OF FREEDOM SOLN. ARITH. MEAN MEAN DEVIAT. STAND. DEV. VARIANCE SKEWNESS CURTOSIS ERROR SQ.SUM RFACTOR 1 1.26549D-04 5.38407D-04 6.50313D-04 4.22907D-07 7.52007D-02 2.76755D+00 1.60705D-05 2.75588D-03 2 1.31201D-03 1.31201D-03 1.40346D-03 1.96970D-06 1.13048D+00 1.35617D+00 7.48485D-05 5.97489D-03 3 -4.55624D-04 7.85637D-04 9.74674D-04 9.49988D-07 -1.21818D+00 2.33540D+00 3.60996D-05 4.16218D-03 4 -3.37234D-04 5.93984D-04 7.19122D-04 5.17136D-07 -1.10047D+00 2.31810D+00 1.96512D-05 3.08111D-03 5 -4.65382D-05 3.40004D-04 4.49157D-04 2.01742D-07 9.09874D-02 3.21276D+00 7.66620D-06 1.93280D-03 6 -1.00569D-03 1.03033D-03 1.14538D-03 1.31190D-06 -1.20763D+00 1.59358D+00 4.98521D-05 5.18420D-03 7 -8.70903D-05 5.29967D-04 6.76994D-04 4.58321D-07 -9.99432D-01 3.23773D+00 1.74162D-05 3.13690D-03 8 4.30987D-04 6.39604D-04 7.61375D-04 5.79691D-07 1.13726D+00 2.12227D+00 2.20283D-05 3.62591D-03 9 -7.38861D-04 7.85541D-04 9.73471D-04 9.47646D-07 -1.45874D+00 2.39216D+00 3.60105D-05 5.32403D-03 10 5.75281D-04 6.30455D-04 7.35030D-04 5.40269D-07 1.29348D+00 1.87224D+00 2.05302D-05 4.17419D-03 11 4.16889D-04 4.99808D-04 6.73042D-04 4.52985D-07 1.64658D+00 3.21284D+00 1.72134D-05 3.93246D-03 12 -1.90856D-04 3.90697D-04 5.10651D-04 2.60764D-07 -1.32660D+00 3.28423D+00 9.90905D-06 3.06825D-03 ***************************************************************************************************************************** 468 -1.46140D-08 6.73037D-04 9.17266D-04 8.41377D-07 -6.48866D-02 2.25314D+00 3.27296D-04 3.91207D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 0.0000E-01 0.0000E-01 4.3483E-05 0.0000E-01 SOLN. 2 0.0000E-01 0.0000E-01 4.3348E-05 0.0000E-01 SOLN. 3 0.0000E-01 0.0000E-01 4.2023E-05 0.0000E-01 SOLN. 4 0.0000E-01 0.0000E-01 4.1756E-05 0.0000E-01 SOLN. 5 0.0000E-01 0.0000E-01 4.1561E-05 0.0000E-01 SOLN. 6 0.0000E-01 0.0000E-01 3.5228E-05 0.0000E-01 SOLN. 7 0.0000E-01 0.0000E-01 3.2931E-05 0.0000E-01 SOLN. 8 0.0000E-01 0.0000E-01 2.9966E-05 0.0000E-01 SOLN. 9 0.0000E-01 0.0000E-01 1.5454E-05 0.0000E-01 SOLN. 10 0.0000E-01 0.0000E-01 1.2099E-05 0.0000E-01 SOLN. 11 0.0000E-01 0.0000E-01 9.4382E-06 0.0000E-01 SOLN. 12 0.0000E-01 0.0000E-01 6.8579E-06 0.0000E-01 NSPECIES 1 SOLN. 1 1.9316E-09 SOLN. 2 1.2501E-07 SOLN. 3 1.4457E-06 SOLN. 4 1.7112E-06 SOLN. 5 1.9051E-06 SOLN. 6 8.2342E-06 SOLN. 7 1.0530E-05 SOLN. 8 1.3493E-05 SOLN. 9 2.7991E-05 SOLN. 10 3.1342E-05 SOLN. 11 3.3999E-05 SOLN. 12 3.6570E-05 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES keto(1)H(1) HEADING 2#REFERS TO THE SPECIES keto WAVELENGTH 1 2 270.29 9.6882D+03 1.4331D+04 272.42 8.8164D+03 1.3314D+04 274.55 7.9406D+03 1.2206D+04 276.68 7.1569D+03 1.1090D+04 278.81 6.4001D+03 1.0013D+04 280.94 5.7287D+03 8.9824D+03 283.07 5.1084D+03 8.0114D+03 285.20 4.5376D+03 7.1197D+03 287.33 4.0546D+03 6.3245D+03 289.46 3.5757D+03 5.5859D+03 291.59 3.1453D+03 4.9278D+03 293.72 2.7617D+03 4.3399D+03 295.85 2.3877D+03 3.8160D+03 297.98 2.0544D+03 3.3318D+03 300.11 1.7408D+03 2.9091D+03 302.24 1.4440D+03 2.5056D+03 304.37 1.1770D+03 2.1309D+03 306.50 9.8778D+02 1.8299D+03 308.63 8.0937D+02 1.5333D+03 310.76 6.4523D+02 1.2658D+03 312.89 5.4450D+02 1.0629D+03 315.02 4.5991D+02 8.7591D+02 317.15 3.9650D+02 7.3123D+02 319.28 3.3565D+02 6.1637D+02 321.41 3.2469D+02 5.3382D+02 323.54 3.2866D+02 4.9668D+02 325.67 2.9828D+02 4.1428D+02 327.80 2.8534D+02 3.7524D+02 329.93 2.6239D+02 3.3162D+02 332.06 2.4511D+02 2.9567D+02 334.19 2.2397D+02 2.6407D+02 336.32 2.1673D+02 2.4922D+02 338.45 2.1250D+02 2.2999D+02 340.58 2.2184D+02 2.4639D+02 342.71 1.7202D+02 1.6300D+02 344.84 1.6876D+02 1.7030D+02 346.97 1.4190D+02 1.5251D+02 349.10 1.8476D+02 1.5417D+02 351.23 1.3959D+02 1.1259D+02 1Titrace Sylva Bordovska STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 270.29 1.5791D+01 9.5136D+00 272.42 1.8129D+01 1.0923D+01 274.55 1.4307D+01 8.6194D+00 276.68 1.4369D+01 8.6569D+00 278.81 1.6108D+01 9.7047D+00 280.94 1.5935D+01 9.6006D+00 283.07 1.6934D+01 1.0203D+01 285.20 1.4495D+01 8.7331D+00 287.33 1.6231D+01 9.7786D+00 289.46 1.1933D+01 7.1896D+00 291.59 1.7472D+01 1.0526D+01 293.72 1.1691D+01 7.0433D+00 295.85 1.2652D+01 7.6226D+00 297.98 1.3942D+01 8.3998D+00 300.11 1.1511D+01 6.9348D+00 302.24 9.9335D+00 5.9847D+00 304.37 1.0441D+01 6.2905D+00 306.50 1.0451D+01 6.2965D+00 308.63 1.1530D+01 6.9467D+00 310.76 1.5356D+01 9.2519D+00 312.89 1.4274D+01 8.5995D+00 315.02 1.5799D+01 9.5183D+00 317.15 1.1912D+01 7.1764D+00 319.28 1.1219D+01 6.7590D+00 321.41 1.4727D+01 8.8726D+00 323.54 1.4318D+01 8.6262D+00 325.67 1.7401D+01 1.0484D+01 327.80 1.5548D+01 9.3671D+00 329.93 1.5762D+01 9.4964D+00 332.06 1.1390D+01 6.8621D+00 334.19 1.0247D+01 6.1738D+00 336.32 1.7413D+01 1.0491D+01 338.45 1.3878D+01 8.3614D+00 340.58 1.2308D+01 7.4151D+00 342.71 1.3269D+01 7.9941D+00 344.84 1.6196D+01 9.7580D+00 346.97 1.5771D+01 9.5018D+00 349.10 1.5148D+01 9.1261D+00 351.23 1.6280D+01 9.8081D+00 1Titrace Sylva Bordovska 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 L IS USED TO REPRESENT THE SPECIES keto CHARACTER 1 IS USED TO REPRESENT THE SPECIES keto(1)H(1) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 270.29 * S * 4.9665D-04 272.42 * S * 6.4353D-04 274.55 * S *-5.1444D-05 276.68 * S *-1.9506D-04 278.81 * S *-6.7911D-04 280.94 * + + S + + + + + + + * 5.3434D-04 283.07 * S * 8.8966D-04 285.20 * S * 5.2219D-04 287.33 * S * 9.6449D-04 289.46 * S * 1.0251D-03 291.59 * S * 8.5072D-04 293.72 * S * 1.3100D-03 295.85 * S * 6.2328D-04 297.98 * S * 6.1900D-05 300.11 * S * 7.1593D-04 302.24 * S + + + + + + + + + * 7.8240D-04 304.37 * S *-2.6309D-04 306.50 * S * 4.9878D-04 308.63 * S * 1.8746D-04 310.76 * S *-3.7309D-04 312.89 * S *-5.6017D-04 315.02 * S *-6.8078D-04 317.15 * S *-5.0192D-04 319.28 *S * 8.2499D-05 321.41 *S * 4.7684D-04 323.54 *S + + + + + + + + + *-7.3730D-04 325.67 *S *-1.7732D-03 327.80 *S *-1.7099D-04 329.93 *S *-2.2171D-04 332.06 * *-5.9580D-04 334.19 * * 2.2085D-04 336.32 * * 5.9541D-04 338.45 * *-1.0061D-05 340.58 * * 6.4309D-04 342.71 * * 2.7627D-04 344.84 * + + + + + + + + + *-2.7966D-04 346.97 * *-3.9003D-04 349.10 * *-5.4780D-04 351.23 * * 5.6521D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 6.5031D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 270.290 0.000 0.000 99.997 0.000 0.003 272.420 0.000 0.000 99.997 0.000 0.003 274.550 0.000 0.000 99.997 0.000 0.003 276.680 0.000 0.000 99.997 0.000 0.003 278.810 0.000 0.000 99.997 0.000 0.003 280.940 0.000 0.000 99.997 0.000 0.003 283.070 0.000 0.000 99.997 0.000 0.003 285.200 0.000 0.000 99.997 0.000 0.003 287.330 0.000 0.000 99.997 0.000 0.003 289.460 0.000 0.000 99.997 0.000 0.003 291.590 0.000 0.000 99.997 0.000 0.003 293.720 0.000 0.000 99.997 0.000 0.003 295.850 0.000 0.000 99.997 0.000 0.003 297.980 0.000 0.000 99.997 0.000 0.003 300.110 0.000 0.000 99.997 0.000 0.003 302.240 0.000 0.000 99.997 0.000 0.003 304.370 0.000 0.000 99.998 0.000 0.002 306.500 0.000 0.000 99.998 0.000 0.002 308.630 0.000 0.000 99.998 0.000 0.002 310.760 0.000 0.000 99.998 0.000 0.002 312.890 0.000 0.000 99.998 0.000 0.002 315.020 0.000 0.000 99.998 0.000 0.002 317.150 0.000 0.000 99.998 0.000 0.002 319.280 0.000 0.000 99.998 0.000 0.002 321.410 0.000 0.000 99.997 0.000 0.003 323.540 0.000 0.000 99.997 0.000 0.003 325.670 0.000 0.000 99.997 0.000 0.003 327.800 0.000 0.000 99.997 0.000 0.003 329.930 0.000 0.000 99.996 0.000 0.004 332.060 0.000 0.000 99.996 0.000 0.004 334.190 0.000 0.000 99.996 0.000 0.004 336.320 0.000 0.000 99.996 0.000 0.004 338.450 0.000 0.000 99.996 0.000 0.004 340.580 0.000 0.000 99.996 0.000 0.004 342.710 0.000 0.000 99.995 0.000 0.005 344.840 0.000 0.000 99.996 0.000 0.004 346.970 0.000 0.000 99.996 0.000 0.004 349.100 0.000 0.000 99.995 0.000 0.005 351.230 0.000 0.000 99.994 0.000 0.006 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 270.29 * S * 1.9392D-03 272.42 * S * 2.0163D-03 274.55 * S * 1.4391D-03 276.68 * S * 1.6737D-03 278.81 * S * 1.5981D-03 280.94 * + + S + + + + + + + * 1.5171D-03 283.07 * S * 1.5522D-03 285.20 * S * 1.5160D-03 287.33 * E* * 1.9722D-03 289.46 * S * 1.0297D-03 291.59 * S * 2.2062D-03 293.72 * S * 1.0937D-03 295.85 * S * 1.6157D-03 297.98 * S * 1.9137D-03 300.11 * S * 7.0423D-04 302.24 * S + + + + + + + + + * 6.7268D-04 304.37 * S * 9.6394D-04 306.50 * S * 8.5017D-04 308.63 * S * 5.1496D-04 310.76 * E* * 1.8354D-03 312.89 * S * 1.0803D-03 315.02 * S * 1.1105D-03 317.15 * S * 7.3310D-04 319.28 *S * 1.3296D-03 321.41 *S * 1.1227D-03 323.54 *S + + + + + + + + + * 1.2441D-03 325.67 *S * 1.9245D-03 327.80 *S * 5.7044D-04 329.93 ** * 1.0428D-03 332.06 * * 1.7974D-03 334.19 * * 7.1775D-04 336.32 * * 1.6784D-03 338.45 * * 1.2750D-03 340.58 * * 1.1731D-03 342.71 * * 9.5643D-04 344.84 * + + + + + + + + + * 1.4061D-03 346.97 * * 1.4278D-03 349.10 * * 1.1031D-03 351.23 * * 8.5118D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 1.4035D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 270.290 0.000 0.000 99.805 0.000 0.195 272.420 0.000 0.000 99.809 0.000 0.191 274.550 0.000 0.000 99.813 0.000 0.187 276.680 0.000 0.000 99.814 0.000 0.186 278.810 0.000 0.000 99.816 0.000 0.184 280.940 0.000 0.000 99.816 0.000 0.184 283.070 0.000 0.000 99.816 0.000 0.184 285.200 0.000 0.000 99.817 0.000 0.183 287.330 0.000 0.000 99.815 0.000 0.185 289.460 0.000 0.000 99.816 0.000 0.184 291.590 0.000 0.000 99.816 0.000 0.184 293.720 0.000 0.000 99.817 0.000 0.183 295.850 0.000 0.000 99.820 0.000 0.180 297.980 0.000 0.000 99.822 0.000 0.178 300.110 0.000 0.000 99.828 0.000 0.172 302.240 0.000 0.000 99.834 0.000 0.166 304.370 0.000 0.000 99.841 0.000 0.159 306.500 0.000 0.000 99.845 0.000 0.155 308.630 0.000 0.000 99.848 0.000 0.152 310.760 0.000 0.000 99.853 0.000 0.147 312.890 0.000 0.000 99.852 0.000 0.148 315.020 0.000 0.000 99.849 0.000 0.151 317.150 0.000 0.000 99.844 0.000 0.156 319.280 0.000 0.000 99.843 0.000 0.157 321.410 0.000 0.000 99.825 0.000 0.175 323.540 0.000 0.000 99.810 0.000 0.190 325.670 0.000 0.000 99.793 0.000 0.207 327.800 0.000 0.000 99.781 0.000 0.219 329.930 0.000 0.000 99.772 0.000 0.228 332.060 0.000 0.000 99.761 0.000 0.239 334.190 0.000 0.000 99.756 0.000 0.244 336.320 0.000 0.000 99.750 0.000 0.250 338.450 0.000 0.000 99.734 0.000 0.266 340.580 0.000 0.000 99.741 0.000 0.259 342.710 0.000 0.000 99.697 0.000 0.303 344.840 0.000 0.000 99.715 0.000 0.285 346.970 0.000 0.000 99.732 0.000 0.268 349.100 0.000 0.000 99.656 0.000 0.344 351.230 0.000 0.000 99.644 0.000 0.356 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 270.29 *1 LS *-1.2496D-03 272.42 * *E *-1.9766D-03 274.55 * LS *-1.7013D-03 276.68 * *E *-1.8038D-03 278.81 * LS *-1.1757D-03 280.94 * + + LS + + + + + + + *-1.8631D-03 283.07 * LS *-1.6499D-03 285.20 * LS *-1.4778D-03 287.33 * S *-8.8890D-04 289.46 * S *-1.1186D-03 291.59 * S *-6.4381D-04 293.72 * S *-6.9804D-04 295.85 * LS *-6.8506D-04 297.98 * S *-8.5377D-04 300.11 * LS *-6.2646D-04 302.24 * S + + + + + + + + + *-6.6737D-04 304.37 * S *-4.0738D-04 306.50 * S *-5.0841D-04 308.63 * S * 1.2969D-04 310.76 * *E *-1.7043D-03 312.89 * S *-1.0260D-04 315.02 * S * 6.1857D-04 317.15 * S * 5.2809D-04 319.28 *S *-6.3768D-04 321.41 *S *-2.0565D-04 323.54 *S + + + + + + + + + * 7.6616D-04 325.67 *S * 4.3268D-04 327.80 *S * 6.6621D-04 329.93 ** * 8.9703D-04 332.06 * *-3.0853D-04 334.19 * * 3.8732D-05 336.32 * * 3.6509D-05 338.45 * *-2.4299D-04 340.58 * *-1.0073D-03 342.71 * * 2.0685D-05 344.84 * + + + + + + + + + * 7.1840D-04 346.97 * * 4.4211D-05 349.10 * * 1.2059D-03 351.23 * * 3.3239D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 9.7467D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 270.290 0.000 0.000 97.727 0.000 2.273 272.420 0.000 0.000 97.773 0.000 2.227 274.550 0.000 0.000 97.811 0.000 2.189 276.680 0.000 0.000 97.828 0.000 2.172 278.810 0.000 0.000 97.848 0.000 2.152 280.940 0.000 0.000 97.853 0.000 2.147 283.070 0.000 0.000 97.853 0.000 2.147 285.200 0.000 0.000 97.854 0.000 2.146 287.330 0.000 0.000 97.842 0.000 2.158 289.460 0.000 0.000 97.845 0.000 2.155 291.590 0.000 0.000 97.851 0.000 2.149 293.720 0.000 0.000 97.858 0.000 2.142 295.850 0.000 0.000 97.893 0.000 2.107 297.980 0.000 0.000 97.923 0.000 2.077 300.110 0.000 0.000 97.983 0.000 2.017 302.240 0.000 0.000 98.056 0.000 1.944 304.370 0.000 0.000 98.135 0.000 1.865 306.500 0.000 0.000 98.177 0.000 1.823 308.630 0.000 0.000 98.216 0.000 1.784 310.760 0.000 0.000 98.277 0.000 1.723 312.890 0.000 0.000 98.268 0.000 1.732 315.020 0.000 0.000 98.226 0.000 1.774 317.150 0.000 0.000 98.169 0.000 1.831 319.280 0.000 0.000 98.161 0.000 1.839 321.410 0.000 0.000 97.950 0.000 2.050 323.540 0.000 0.000 97.774 0.000 2.226 325.670 0.000 0.000 97.583 0.000 2.417 327.800 0.000 0.000 97.451 0.000 2.549 329.930 0.000 0.000 97.350 0.000 2.650 332.060 0.000 0.000 97.227 0.000 2.773 334.190 0.000 0.000 97.165 0.000 2.835 336.320 0.000 0.000 97.095 0.000 2.905 338.450 0.000 0.000 96.919 0.000 3.081 340.580 0.000 0.000 96.996 0.000 3.004 342.710 0.000 0.000 96.497 0.000 3.503 344.840 0.000 0.000 96.703 0.000 3.297 346.970 0.000 0.000 96.898 0.000 3.102 349.100 0.000 0.000 96.040 0.000 3.960 351.230 0.000 0.000 95.909 0.000 4.091 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 270.29 *1 L S *-1.0267D-03 272.42 *1 LS *-1.4169D-03 274.55 * LS *-5.6689D-04 276.68 * LS *-3.9307D-04 278.81 * LS *-1.3347D-03 280.94 * + + LS + + + + + + + *-1.4027D-03 283.07 * LS *-1.2725D-03 285.20 * LS *-1.2225D-03 287.33 * S *-2.6203D-04 289.46 * S *-5.3229D-04 291.59 * S *-6.8482D-04 293.72 * S *-7.0162D-04 295.85 * *E *-7.7983D-04 297.98 * S *-4.3150D-04 300.11 * LS *-9.5039D-04 302.24 * S + + + + + + + + + *-4.6715D-04 304.37 * S *-6.0483D-04 306.50 * S *-4.1360D-04 308.63 * S *-1.0005D-03 310.76 * S *-3.5453D-04 312.89 * S *-2.8432D-04 315.02 * S * 4.4540D-04 317.15 * S *-8.8723D-04 319.28 *S * 2.7157D-04 321.41 *S * 9.8769D-05 323.54 *S + + + + + + + + + *-6.8243D-04 325.67 *S * 3.1806D-04 327.80 *S * 4.5059D-04 329.93 *S * 1.4399D-04 332.06 * * 1.7046D-04 334.19 * * 4.6756D-04 336.32 * *-1.3061D-04 338.45 * *-3.5509D-04 340.58 * * 4.0769D-04 342.71 * * 9.3753D-05 344.84 * + + + + + + + + + * 4.8566D-04 346.97 * * 1.2311D-03 349.10 * * 1.3571D-04 351.23 * * 2.8633D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 7.1912D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 270.290 0.000 0.000 97.304 0.000 2.696 272.420 0.000 0.000 97.358 0.000 2.642 274.550 0.000 0.000 97.403 0.000 2.597 276.680 0.000 0.000 97.424 0.000 2.576 278.810 0.000 0.000 97.447 0.000 2.553 280.940 0.000 0.000 97.453 0.000 2.547 283.070 0.000 0.000 97.453 0.000 2.547 285.200 0.000 0.000 97.455 0.000 2.545 287.330 0.000 0.000 97.440 0.000 2.560 289.460 0.000 0.000 97.444 0.000 2.556 291.590 0.000 0.000 97.451 0.000 2.549 293.720 0.000 0.000 97.458 0.000 2.542 295.850 0.000 0.000 97.500 0.000 2.500 297.980 0.000 0.000 97.535 0.000 2.465 300.110 0.000 0.000 97.606 0.000 2.394 302.240 0.000 0.000 97.693 0.000 2.307 304.370 0.000 0.000 97.786 0.000 2.214 306.500 0.000 0.000 97.836 0.000 2.164 308.630 0.000 0.000 97.883 0.000 2.117 310.760 0.000 0.000 97.954 0.000 2.046 312.890 0.000 0.000 97.944 0.000 2.056 315.020 0.000 0.000 97.894 0.000 2.106 317.150 0.000 0.000 97.826 0.000 2.174 319.280 0.000 0.000 97.817 0.000 2.183 321.410 0.000 0.000 97.568 0.000 2.432 323.540 0.000 0.000 97.360 0.000 2.640 325.670 0.000 0.000 97.134 0.000 2.866 327.800 0.000 0.000 96.978 0.000 3.022 329.930 0.000 0.000 96.859 0.000 3.141 332.060 0.000 0.000 96.714 0.000 3.286 334.190 0.000 0.000 96.641 0.000 3.359 336.320 0.000 0.000 96.559 0.000 3.441 338.450 0.000 0.000 96.352 0.000 3.648 340.580 0.000 0.000 96.442 0.000 3.558 342.710 0.000 0.000 95.854 0.000 4.146 344.840 0.000 0.000 96.097 0.000 3.903 346.970 0.000 0.000 96.327 0.000 3.673 349.100 0.000 0.000 95.319 0.000 4.681 351.230 0.000 0.000 95.165 0.000 4.835 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 270.29 *1 LET * 1.0287D-03 272.42 *1 LS * 9.9791D-04 274.55 *1 LS * 1.7395D-04 276.68 * LS *-4.0177D-04 278.81 * LS * 1.5483D-04 280.94 * + + LS + + + + + + + * 1.0949D-04 283.07 * LS *-4.4331D-05 285.20 * LS * 3.6282D-04 287.33 * S *-8.5941D-04 289.46 * S *-5.2759D-04 291.59 * S *-1.3356D-06 293.72 * S *-3.1193D-04 295.85 * S * 1.8444D-04 297.98 * S *-1.3449D-04 300.11 * LS * 8.0196D-05 302.24 * S + + + + + + + + + *-4.5246D-04 304.37 * S *-5.5888D-04 306.50 * S *-3.0871D-04 308.63 * S *-3.1242D-04 310.76 * S * 2.6589D-04 312.89 * S * 4.1203D-06 315.02 * S * 2.7587D-04 317.15 * S * 2.3915D-04 319.28 *S *-2.3147D-04 321.41 *S *-2.3131D-04 323.54 *S + + + + + + + + + * 7.4150D-04 325.67 *S *-1.7185D-04 327.80 *S *-2.3821D-04 329.93 ** * 7.2024D-04 332.06 * *-3.3635D-05 334.19 * *-3.8948D-04 336.32 * *-1.0592D-03 338.45 * *-2.3771D-04 340.58 * *-1.9431D-04 342.71 * *-1.3661D-05 344.84 * + + + + + + + + + *-2.5811D-05 346.97 * *-5.8212D-04 349.10 * *-2.1552D-04 351.23 * * 3.8345D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 4.4916D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 270.290 0.000 0.000 96.994 0.000 3.006 272.420 0.000 0.000 97.054 0.000 2.946 274.550 0.000 0.000 97.104 0.000 2.896 276.680 0.000 0.000 97.127 0.000 2.873 278.810 0.000 0.000 97.154 0.000 2.846 280.940 0.000 0.000 97.160 0.000 2.840 283.070 0.000 0.000 97.160 0.000 2.840 285.200 0.000 0.000 97.162 0.000 2.838 287.330 0.000 0.000 97.145 0.000 2.855 289.460 0.000 0.000 97.149 0.000 2.851 291.590 0.000 0.000 97.158 0.000 2.842 293.720 0.000 0.000 97.166 0.000 2.834 295.850 0.000 0.000 97.212 0.000 2.788 297.980 0.000 0.000 97.251 0.000 2.749 300.110 0.000 0.000 97.330 0.000 2.670 302.240 0.000 0.000 97.426 0.000 2.574 304.370 0.000 0.000 97.531 0.000 2.469 306.500 0.000 0.000 97.585 0.000 2.415 308.630 0.000 0.000 97.638 0.000 2.362 310.760 0.000 0.000 97.717 0.000 2.283 312.890 0.000 0.000 97.706 0.000 2.294 315.020 0.000 0.000 97.650 0.000 2.350 317.150 0.000 0.000 97.575 0.000 2.425 319.280 0.000 0.000 97.565 0.000 2.435 321.410 0.000 0.000 97.288 0.000 2.712 323.540 0.000 0.000 97.056 0.000 2.944 325.670 0.000 0.000 96.805 0.000 3.195 327.800 0.000 0.000 96.632 0.000 3.368 329.930 0.000 0.000 96.500 0.000 3.500 332.060 0.000 0.000 96.339 0.000 3.661 334.190 0.000 0.000 96.258 0.000 3.742 336.320 0.000 0.000 96.167 0.000 3.833 338.450 0.000 0.000 95.937 0.000 4.063 340.580 0.000 0.000 96.037 0.000 3.963 342.710 0.000 0.000 95.386 0.000 4.614 344.840 0.000 0.000 95.655 0.000 4.345 346.970 0.000 0.000 95.910 0.000 4.090 349.100 0.000 0.000 94.793 0.000 5.207 351.230 0.000 0.000 94.623 0.000 5.377 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 270.29 * 1 L S *-1.4991D-03 272.42 * 1 L S *-9.6957D-04 274.55 * 1 L S *-5.3659D-04 276.68 * 1 L S *-2.2902D-04 278.81 * 1 L S *-2.8883D-04 280.94 * 1 + + L S + + + + + + + * 4.8042D-04 283.07 * 1 L S *-9.8892D-04 285.20 * 1 L S *-8.2330D-04 287.33 * 1 L S *-1.5627D-03 289.46 * 1 L S *-5.1151D-04 291.59 *1 L S *-2.0741D-03 293.72 *1 LS *-9.4588D-04 295.85 *1 L S *-1.3001D-03 297.98 *1 LS *-1.4778D-03 300.11 *1 LS *-6.2394D-04 302.24 * LS + + + + + + + + + *-7.3717D-04 304.37 * LS *-3.5650D-04 306.50 * LS *-1.2681D-03 308.63 * LS *-8.7845D-04 310.76 * S *-7.8068D-04 312.89 * LS *-1.6090D-03 315.02 * S *-1.5376D-03 317.15 *LS *-6.8034D-04 319.28 *S *-1.0777D-03 321.41 *S *-1.9361D-03 323.54 *S + + + + + + + + + *-1.8329D-03 325.67 *S *-1.3137D-03 327.80 *S *-1.1227D-03 329.93 *S *-8.1626D-04 332.06 * *-8.9781D-04 334.19 * *-1.0563D-03 336.32 * *-9.6282D-04 338.45 * *-5.0310D-05 340.58 * *-7.1468D-04 342.71 * *-1.1862D-03 344.84 * + + + + + + + + + *-1.1952D-03 346.97 * *-1.2469D-03 349.10 * *-1.4185D-03 351.23 * *-1.1951D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 1.1454D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 270.290 0.000 0.000 86.355 0.000 13.645 272.420 0.000 0.000 86.596 0.000 13.404 274.550 0.000 0.000 86.801 0.000 13.199 276.680 0.000 0.000 86.893 0.000 13.107 278.810 0.000 0.000 87.002 0.000 12.998 280.940 0.000 0.000 87.027 0.000 12.973 283.070 0.000 0.000 87.029 0.000 12.971 285.200 0.000 0.000 87.035 0.000 12.965 287.330 0.000 0.000 86.968 0.000 13.032 289.460 0.000 0.000 86.985 0.000 13.015 291.590 0.000 0.000 87.018 0.000 12.982 293.720 0.000 0.000 87.052 0.000 12.948 295.850 0.000 0.000 87.241 0.000 12.759 297.980 0.000 0.000 87.403 0.000 12.597 300.110 0.000 0.000 87.729 0.000 12.271 302.240 0.000 0.000 88.128 0.000 11.872 304.370 0.000 0.000 88.565 0.000 11.435 306.500 0.000 0.000 88.796 0.000 11.204 308.630 0.000 0.000 89.017 0.000 10.983 310.760 0.000 0.000 89.354 0.000 10.646 312.890 0.000 0.000 89.306 0.000 10.694 315.020 0.000 0.000 89.069 0.000 10.931 317.150 0.000 0.000 88.751 0.000 11.249 319.280 0.000 0.000 88.709 0.000 11.291 321.410 0.000 0.000 87.553 0.000 12.447 323.540 0.000 0.000 86.605 0.000 13.395 325.670 0.000 0.000 85.595 0.000 14.405 327.800 0.000 0.000 84.908 0.000 15.092 329.930 0.000 0.000 84.392 0.000 15.608 332.060 0.000 0.000 83.768 0.000 16.232 334.190 0.000 0.000 83.455 0.000 16.545 336.320 0.000 0.000 83.107 0.000 16.893 338.450 0.000 0.000 82.239 0.000 17.761 340.580 0.000 0.000 82.614 0.000 17.386 342.710 0.000 0.000 80.213 0.000 19.787 344.840 0.000 0.000 81.193 0.000 18.807 346.970 0.000 0.000 82.137 0.000 17.863 349.100 0.000 0.000 78.118 0.000 21.882 351.230 0.000 0.000 77.532 0.000 22.468 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 270.29 * 1 L S * 1.2372D-04 272.42 * 1 L S * 5.2955D-04 274.55 * 1 L S * 8.1954D-04 276.68 * 1 L S * 8.0519D-04 278.81 * 1 L S * 8.2747D-04 280.94 * 1 + +L S + + + + + + + *-2.9466D-04 283.07 * 1 L S * 6.1501D-04 285.20 * 1 L S * 4.4613D-04 287.33 * 1 L S *-5.4854D-04 289.46 * 1 L S * 5.2545D-04 291.59 * 1 L S * 1.1396D-04 293.72 * 1 L S *-3.8307D-04 295.85 *1 L S *-3.5581D-04 297.98 *1 LS * 4.2947D-04 300.11 *1 LS * 2.4718D-04 302.24 *1 LS + + + + + + + + + * 7.6463D-05 304.37 * *T * 7.6173D-04 306.50 * LS * 2.8884D-04 308.63 * LS * 9.0817D-04 310.76 * S * 5.5155D-04 312.89 * S * 9.8038D-05 315.02 * S *-6.0845D-04 317.15 *LS *-1.6247D-04 319.28 *S *-2.7174D-04 321.41 *S * 7.6322D-05 323.54 *S + + + + + + + + + *-1.0110D-04 325.67 *S *-2.9638D-04 327.80 *S *-7.4244D-04 329.93 *S *-1.7665D-03 332.06 * *-7.0317D-04 334.19 * *-5.5614D-05 336.32 * *-1.0107D-03 338.45 * * 3.9232D-04 340.58 * *-1.6628D-04 342.71 * *-1.4070D-04 344.84 * + + + + + + + + + *-1.6959D-03 346.97 * *-9.2541D-04 349.10 * *-5.7847D-04 351.23 * *-1.2253D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 6.7699D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 270.290 0.000 0.000 82.226 0.000 17.774 272.420 0.000 0.000 82.526 0.000 17.474 274.550 0.000 0.000 82.781 0.000 17.219 276.680 0.000 0.000 82.895 0.000 17.105 278.810 0.000 0.000 83.030 0.000 16.970 280.940 0.000 0.000 83.061 0.000 16.939 283.070 0.000 0.000 83.064 0.000 16.936 285.200 0.000 0.000 83.071 0.000 16.929 287.330 0.000 0.000 82.988 0.000 17.012 289.460 0.000 0.000 83.009 0.000 16.991 291.590 0.000 0.000 83.051 0.000 16.949 293.720 0.000 0.000 83.093 0.000 16.907 295.850 0.000 0.000 83.329 0.000 16.671 297.980 0.000 0.000 83.531 0.000 16.469 300.110 0.000 0.000 83.939 0.000 16.061 302.240 0.000 0.000 84.439 0.000 15.561 304.370 0.000 0.000 84.989 0.000 15.011 306.500 0.000 0.000 85.281 0.000 14.719 308.630 0.000 0.000 85.559 0.000 14.441 310.760 0.000 0.000 85.985 0.000 14.015 312.890 0.000 0.000 85.925 0.000 14.075 315.020 0.000 0.000 85.625 0.000 14.375 317.150 0.000 0.000 85.224 0.000 14.776 319.280 0.000 0.000 85.170 0.000 14.830 321.410 0.000 0.000 83.718 0.000 16.282 323.540 0.000 0.000 82.537 0.000 17.463 325.670 0.000 0.000 81.286 0.000 18.714 327.800 0.000 0.000 80.441 0.000 19.559 329.930 0.000 0.000 79.809 0.000 20.191 332.060 0.000 0.000 79.047 0.000 20.953 334.190 0.000 0.000 78.666 0.000 21.334 336.320 0.000 0.000 78.244 0.000 21.756 338.450 0.000 0.000 77.194 0.000 22.806 340.580 0.000 0.000 77.646 0.000 22.354 342.710 0.000 0.000 74.770 0.000 25.230 344.840 0.000 0.000 75.937 0.000 24.063 346.970 0.000 0.000 77.071 0.000 22.929 349.100 0.000 0.000 72.297 0.000 27.703 351.230 0.000 0.000 71.612 0.000 28.388 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 270.29 * 1 L S *-2.4826D-04 272.42 * 1 L S * 2.1638D-04 274.55 * 1 L S * 3.9425D-04 276.68 * 1 L S * 1.0977D-03 278.81 * 1 L S * 1.3683D-03 280.94 * 1 + L+ S + + + + + + + * 1.1636D-03 283.07 * 1 L S * 1.1115D-03 285.20 * 1 L S * 1.0002D-03 287.33 * 1 L S * 8.7063D-04 289.46 * 1 L S * 6.3539D-05 291.59 * 1 L S *-2.8919D-04 293.72 * 1 L S * 3.5558D-04 295.85 * 1 L S * 4.3489D-04 297.98 * 1 L S * 5.8341D-04 300.11 *1 L S * 6.4925D-04 302.24 *1 LS + + + + + + + + + * 1.0427D-03 304.37 *1 LS * 7.8789D-04 306.50 * S * 8.8362D-04 308.63 * LS * 9.4684D-04 310.76 * LS * 9.3515D-04 312.89 * S * 1.7128D-03 315.02 *LS * 1.6404D-04 317.15 *S * 1.0391D-03 319.28 *S * 5.3514D-04 321.41 *S * 4.0553D-04 323.54 *S + + + + + + + + + * 5.1401D-04 325.67 *S * 1.0530D-03 327.80 *S * 5.9540D-04 329.93 *E *-1.0723D-03 332.06 * * 1.9142D-04 334.19 * *-4.7196D-04 336.32 * * 3.2755D-04 338.45 * *-6.4696D-04 340.58 * *-4.8552D-04 342.71 * *-2.3130D-04 344.84 * + + + + + + + + + * 4.0249D-05 346.97 * * 2.4584D-04 349.10 * * 1.4686D-04 351.23 * *-6.2250D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 7.6137D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 270.290 0.000 0.000 76.664 0.000 23.336 272.420 0.000 0.000 77.031 0.000 22.969 274.550 0.000 0.000 77.344 0.000 22.656 276.680 0.000 0.000 77.485 0.000 22.515 278.810 0.000 0.000 77.651 0.000 22.349 280.940 0.000 0.000 77.689 0.000 22.311 283.070 0.000 0.000 77.693 0.000 22.307 285.200 0.000 0.000 77.702 0.000 22.298 287.330 0.000 0.000 77.599 0.000 22.401 289.460 0.000 0.000 77.625 0.000 22.375 291.590 0.000 0.000 77.676 0.000 22.324 293.720 0.000 0.000 77.728 0.000 22.272 295.850 0.000 0.000 78.019 0.000 21.981 297.980 0.000 0.000 78.269 0.000 21.731 300.110 0.000 0.000 78.775 0.000 21.225 302.240 0.000 0.000 79.396 0.000 20.604 304.370 0.000 0.000 80.082 0.000 19.918 306.500 0.000 0.000 80.447 0.000 19.553 308.630 0.000 0.000 80.796 0.000 19.204 310.760 0.000 0.000 81.332 0.000 18.668 312.890 0.000 0.000 81.256 0.000 18.744 315.020 0.000 0.000 80.878 0.000 19.122 317.150 0.000 0.000 80.376 0.000 19.624 319.280 0.000 0.000 80.308 0.000 19.692 321.410 0.000 0.000 78.500 0.000 21.500 323.540 0.000 0.000 77.044 0.000 22.956 325.670 0.000 0.000 75.517 0.000 24.483 327.800 0.000 0.000 74.493 0.000 25.507 329.930 0.000 0.000 73.731 0.000 26.269 332.060 0.000 0.000 72.818 0.000 27.182 334.190 0.000 0.000 72.364 0.000 27.636 336.320 0.000 0.000 71.861 0.000 28.139 338.450 0.000 0.000 70.619 0.000 29.381 340.580 0.000 0.000 71.153 0.000 28.847 342.710 0.000 0.000 67.788 0.000 32.212 344.840 0.000 0.000 69.145 0.000 30.855 346.970 0.000 0.000 70.475 0.000 29.525 349.100 0.000 0.000 64.951 0.000 35.049 351.230 0.000 0.000 64.175 0.000 35.825 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 270.29 * L 1 S * 1.2285D-05 272.42 * L 1 S *-1.6552D-04 274.55 * L 1 S * 4.9010D-04 276.68 * L 1 S *-1.5851D-04 278.81 * L 1 S * 1.0250D-04 280.94 * +1 +S + + + + + + + * 1.5907D-04 283.07 * L1 S *-4.1820D-04 285.20 * L1 S *-5.3183D-04 287.33 * L1 S *-3.4745D-04 289.46 * L1 S *-5.4072D-04 291.59 * L1 S *-7.7554D-04 293.72 * L1 S *-2.1961D-04 295.85 * * S *-4.1970D-04 297.98 * L1 TE *-6.8013D-04 300.11 * * S *-8.8974D-04 302.24 * * S + + + + + + + + + *-5.6955D-04 304.37 * * S *-2.8684D-04 306.50 * * S *-1.1442D-04 308.63 ** S *-8.8319D-04 310.76 **S *-8.6815D-04 312.89 **S *-6.9329D-04 315.02 *TE *-1.7484D-03 317.15 *S *-1.1560D-03 319.28 *S *-7.9045D-04 321.41 *S *-1.0719D-03 323.54 *S + + + + + + + + + *-7.8687D-04 325.67 *S *-1.1895D-03 327.80 *S *-1.9892D-03 329.93 * *-6.6067D-04 332.06 * * 1.4629D-04 334.19 * *-3.6297D-04 336.32 * *-6.6903D-04 338.45 * *-2.0127D-03 340.58 * *-9.5289D-04 342.71 * *-1.4788D-03 344.84 * + + + + + + + + + *-1.4173D-03 346.97 * *-1.5911D-03 349.10 * *-1.5488D-03 351.23 * *-1.7367D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 9.7347D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 270.290 0.000 0.000 44.956 0.000 55.044 272.420 0.000 0.000 45.466 0.000 54.534 274.550 0.000 0.000 45.907 0.000 54.093 276.680 0.000 0.000 46.108 0.000 53.892 278.810 0.000 0.000 46.346 0.000 53.654 280.940 0.000 0.000 46.400 0.000 53.600 283.070 0.000 0.000 46.405 0.000 53.595 285.200 0.000 0.000 46.418 0.000 53.582 287.330 0.000 0.000 46.271 0.000 53.729 289.460 0.000 0.000 46.308 0.000 53.692 291.590 0.000 0.000 46.381 0.000 53.619 293.720 0.000 0.000 46.456 0.000 53.544 295.850 0.000 0.000 46.876 0.000 53.124 297.980 0.000 0.000 47.241 0.000 52.759 300.110 0.000 0.000 47.989 0.000 52.011 302.240 0.000 0.000 48.927 0.000 51.073 304.370 0.000 0.000 49.988 0.000 50.012 306.500 0.000 0.000 50.564 0.000 49.436 308.630 0.000 0.000 51.123 0.000 48.877 310.760 0.000 0.000 51.994 0.000 48.006 312.890 0.000 0.000 51.870 0.000 48.130 315.020 0.000 0.000 51.256 0.000 48.744 317.150 0.000 0.000 50.451 0.000 49.549 319.280 0.000 0.000 50.345 0.000 49.655 321.410 0.000 0.000 47.581 0.000 52.419 323.540 0.000 0.000 45.485 0.000 54.515 325.670 0.000 0.000 43.401 0.000 56.599 327.800 0.000 0.000 42.064 0.000 57.936 329.930 0.000 0.000 41.100 0.000 58.900 332.060 0.000 0.000 39.976 0.000 60.024 334.190 0.000 0.000 39.429 0.000 60.571 336.320 0.000 0.000 38.834 0.000 61.166 338.450 0.000 0.000 37.404 0.000 62.596 340.580 0.000 0.000 38.012 0.000 61.988 342.710 0.000 0.000 34.347 0.000 65.653 344.840 0.000 0.000 35.779 0.000 64.221 346.970 0.000 0.000 37.241 0.000 62.759 349.100 0.000 0.000 31.540 0.000 68.460 351.230 0.000 0.000 30.812 0.000 69.188 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 270.29 * L 1 S *-1.3126D-04 272.42 * L 1 S *-4.3964D-04 274.55 * L 1 S * 6.9680D-04 276.68 * L 1 S *-2.5714D-04 278.81 * L 1 S * 6.9352D-04 280.94 * L + 1 +S + + + + + + + * 2.4582D-04 283.07 * L 1 S * 1.0075D-03 285.20 * L 1 S * 1.6565D-04 287.33 * L 1 S * 8.0968D-04 289.46 * L 1 S * 8.3341D-04 291.59 * L 1 S * 3.3084D-04 293.72 * L 1 S * 2.1391D-04 295.85 * L 1 S * 4.0798D-04 297.98 * L 1 S * 5.9234D-05 300.11 * L 1 S * 1.0839D-03 302.24 * L1 S + + + + + + + + + * 3.4245D-04 304.37 *L1 S * 6.1451D-04 306.50 *L1S * 5.6043D-04 308.63 ** S * 1.2295D-04 310.76 **S * 6.7450D-04 312.89 *1S * 6.4255D-04 315.02 *S * 1.2971D-03 317.15 *S * 7.3348D-04 319.28 *S *-1.0856D-04 321.41 *S * 5.5721D-04 323.54 *S + + + + + + + + + * 4.5215D-04 325.67 *T * 7.8416D-04 327.80 * * 1.2191D-03 329.93 * * 1.0560D-03 332.06 * *-1.3930D-04 334.19 * * 1.1406D-03 336.32 * * 8.3310D-04 338.45 * * 9.4878D-04 340.58 * * 5.5386D-04 342.71 * * 1.4547D-03 344.84 * + + + + + + + + + * 9.3185D-04 346.97 * * 7.3869D-04 349.10 * * 4.5905D-04 351.23 * * 8.4632D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 7.3503D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 270.290 0.000 0.000 36.349 0.000 63.651 272.420 0.000 0.000 36.827 0.000 63.173 274.550 0.000 0.000 37.242 0.000 62.758 276.680 0.000 0.000 37.430 0.000 62.570 278.810 0.000 0.000 37.655 0.000 62.345 280.940 0.000 0.000 37.706 0.000 62.294 283.070 0.000 0.000 37.711 0.000 62.289 285.200 0.000 0.000 37.723 0.000 62.277 287.330 0.000 0.000 37.584 0.000 62.416 289.460 0.000 0.000 37.619 0.000 62.381 291.590 0.000 0.000 37.688 0.000 62.312 293.720 0.000 0.000 37.759 0.000 62.241 295.850 0.000 0.000 38.156 0.000 61.844 297.980 0.000 0.000 38.503 0.000 61.497 300.110 0.000 0.000 39.215 0.000 60.785 302.240 0.000 0.000 40.114 0.000 59.886 304.370 0.000 0.000 41.138 0.000 58.862 306.500 0.000 0.000 41.697 0.000 58.303 308.630 0.000 0.000 42.241 0.000 57.759 310.760 0.000 0.000 43.095 0.000 56.905 312.890 0.000 0.000 42.973 0.000 57.027 315.020 0.000 0.000 42.371 0.000 57.629 317.150 0.000 0.000 41.587 0.000 58.413 319.280 0.000 0.000 41.484 0.000 58.516 321.410 0.000 0.000 38.826 0.000 61.174 323.540 0.000 0.000 36.845 0.000 63.155 325.670 0.000 0.000 34.903 0.000 65.097 327.800 0.000 0.000 33.673 0.000 66.327 329.930 0.000 0.000 32.791 0.000 67.209 332.060 0.000 0.000 31.772 0.000 68.228 334.190 0.000 0.000 31.279 0.000 68.721 336.320 0.000 0.000 30.744 0.000 69.256 338.450 0.000 0.000 29.469 0.000 70.531 340.580 0.000 0.000 30.009 0.000 69.991 342.710 0.000 0.000 26.783 0.000 73.217 344.840 0.000 0.000 28.034 0.000 71.966 346.970 0.000 0.000 29.324 0.000 70.676 349.100 0.000 0.000 24.365 0.000 75.635 351.230 0.000 0.000 23.745 0.000 76.255 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 270.29 * L 1 S * 2.8912D-04 272.42 * L 1 S *-1.5214D-04 274.55 * L 1 S *-6.7611D-05 276.68 * L 1 S * 3.8645D-06 278.81 * L 1 S *-1.5725D-04 280.94 * L + 1 + + + + + + + + * 9.7613D-05 283.07 * L 1 S *-2.3400D-04 285.20 * L 1 S *-3.3692D-05 287.33 * L 1 S * 7.7351D-05 289.46 * L 1 S * 2.8195D-04 291.59 * L 1 S * 9.3476D-04 293.72 * L 1 S * 5.2121D-04 295.85 * L 1 S * 2.7248D-04 297.98 * L 1 S * 1.6773D-04 300.11 * L 1 S *-4.9708D-04 302.24 *L 1 S + + + + + + + + + * 7.6831D-05 304.37 *L1 S * 2.2553D-04 306.50 *L1S *-7.3533D-05 308.63 *L1S * 7.1827D-04 310.76 *1S *-5.6381D-05 312.89 *1S * 2.2696D-04 315.02 *S * 5.6827D-04 317.15 *S * 5.2015D-04 319.28 *S * 8.1407D-04 321.41 *S * 1.2564D-03 323.54 *S + + + + + + + + + *-3.9269D-05 325.67 *T * 4.4228D-04 327.80 * * 1.0547D-03 329.93 * * 1.0247D-03 332.06 * * 4.4718D-04 334.19 * * 3.9703D-04 336.32 * * 1.7298D-03 338.45 * * 5.8339D-04 340.58 * * 1.0456D-03 342.71 * *-3.0596D-04 344.84 * + + + + + + + + + * 8.1810D-04 346.97 * * 5.7888D-04 349.10 * * 1.1577D-03 351.23 * * 1.5436D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 6.7304D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 270.290 0.000 0.000 29.111 0.000 70.889 272.420 0.000 0.000 29.538 0.000 70.462 274.550 0.000 0.000 29.909 0.000 70.091 276.680 0.000 0.000 30.079 0.000 69.921 278.810 0.000 0.000 30.280 0.000 69.720 280.940 0.000 0.000 30.327 0.000 69.673 283.070 0.000 0.000 30.331 0.000 69.669 285.200 0.000 0.000 30.342 0.000 69.658 287.330 0.000 0.000 30.217 0.000 69.783 289.460 0.000 0.000 30.249 0.000 69.751 291.590 0.000 0.000 30.310 0.000 69.690 293.720 0.000 0.000 30.374 0.000 69.626 295.850 0.000 0.000 30.732 0.000 69.268 297.980 0.000 0.000 31.045 0.000 68.955 300.110 0.000 0.000 31.690 0.000 68.310 302.240 0.000 0.000 32.509 0.000 67.491 304.370 0.000 0.000 33.447 0.000 66.553 306.500 0.000 0.000 33.962 0.000 66.038 308.630 0.000 0.000 34.465 0.000 65.535 310.760 0.000 0.000 35.258 0.000 64.742 312.890 0.000 0.000 35.144 0.000 64.856 315.020 0.000 0.000 34.585 0.000 65.415 317.150 0.000 0.000 33.861 0.000 66.139 319.280 0.000 0.000 33.765 0.000 66.235 321.410 0.000 0.000 31.338 0.000 68.662 323.540 0.000 0.000 29.554 0.000 70.446 325.670 0.000 0.000 27.827 0.000 72.173 327.800 0.000 0.000 26.744 0.000 73.256 329.930 0.000 0.000 25.973 0.000 74.027 332.060 0.000 0.000 25.086 0.000 74.914 334.190 0.000 0.000 24.659 0.000 75.341 336.320 0.000 0.000 24.198 0.000 75.802 338.450 0.000 0.000 23.103 0.000 76.897 340.580 0.000 0.000 23.566 0.000 76.434 342.710 0.000 0.000 20.827 0.000 79.173 344.840 0.000 0.000 21.883 0.000 78.117 346.970 0.000 0.000 22.980 0.000 77.020 349.100 0.000 0.000 18.808 0.000 81.192 351.230 0.000 0.000 18.295 0.000 81.705 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 270.29 * L 1 S * 2.6503D-04 272.42 * L 1 S * 7.1645D-04 274.55 * L 1 S *-1.0903D-03 276.68 * L 1 S *-1.4225D-04 278.81 * L 1 S *-1.1092D-03 280.94 * L + 1 S+ + + + + + + + *-7.4748D-04 283.07 * L 1 S *-5.6861D-04 285.20 * L 1 S * 7.5804D-05 287.33 * L 1 S *-2.2595D-04 289.46 * L 1 S *-5.2904D-04 291.59 * L 1 S * 3.1909D-05 293.72 * L 1 S *-2.3485D-04 295.85 *L 1 S * 1.4016D-06 297.98 *L 1 S * 3.6211D-04 300.11 *L 1 S * 1.0662D-04 302.24 *L 1 S + + + + + + + + + *-1.0028D-04 304.37 *L 1S *-8.7630D-04 306.50 * 1S *-3.9543D-04 308.63 * S *-4.5399D-04 310.76 *1S *-1.2538D-04 312.89 **E *-5.1548D-04 315.02 *S * 9.5712D-05 317.15 *S *-4.0513D-04 319.28 *S * 8.4686D-05 321.41 *S *-5.4914D-04 323.54 *S + + + + + + + + + * 4.6223D-04 325.67 *S *-2.0971D-04 327.80 * *-2.9284D-04 329.93 * *-3.4725D-04 332.06 * *-7.4480D-05 334.19 * *-6.4645D-04 336.32 * *-1.3690D-03 338.45 * * 3.5636D-04 340.58 * *-3.0269D-04 342.71 * * 5.5477D-04 344.84 * + + + + + + + + + * 2.1363D-04 346.97 * * 4.6922D-04 349.10 * * 1.0098D-04 351.23 * *-2.8995D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 5.1065D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 270.290 0.000 0.000 21.716 0.000 78.284 272.420 0.000 0.000 22.069 0.000 77.931 274.550 0.000 0.000 22.376 0.000 77.624 276.680 0.000 0.000 22.516 0.000 77.484 278.810 0.000 0.000 22.684 0.000 77.316 280.940 0.000 0.000 22.722 0.000 77.278 283.070 0.000 0.000 22.726 0.000 77.274 285.200 0.000 0.000 22.735 0.000 77.265 287.330 0.000 0.000 22.631 0.000 77.369 289.460 0.000 0.000 22.657 0.000 77.343 291.590 0.000 0.000 22.709 0.000 77.291 293.720 0.000 0.000 22.761 0.000 77.239 295.850 0.000 0.000 23.060 0.000 76.940 297.980 0.000 0.000 23.321 0.000 76.679 300.110 0.000 0.000 23.861 0.000 76.139 302.240 0.000 0.000 24.550 0.000 75.450 304.370 0.000 0.000 25.345 0.000 74.655 306.500 0.000 0.000 25.783 0.000 74.217 308.630 0.000 0.000 26.213 0.000 73.787 310.760 0.000 0.000 26.894 0.000 73.106 312.890 0.000 0.000 26.797 0.000 73.203 315.020 0.000 0.000 26.316 0.000 73.684 317.150 0.000 0.000 25.697 0.000 74.303 319.280 0.000 0.000 25.616 0.000 74.384 321.410 0.000 0.000 23.566 0.000 76.434 323.540 0.000 0.000 22.082 0.000 77.918 325.670 0.000 0.000 20.664 0.000 79.336 327.800 0.000 0.000 19.783 0.000 80.217 329.930 0.000 0.000 19.160 0.000 80.840 332.060 0.000 0.000 18.448 0.000 81.552 334.190 0.000 0.000 18.107 0.000 81.893 336.320 0.000 0.000 17.739 0.000 82.261 338.450 0.000 0.000 16.872 0.000 83.128 340.580 0.000 0.000 17.238 0.000 82.762 342.710 0.000 0.000 15.088 0.000 84.912 344.840 0.000 0.000 15.912 0.000 84.088 346.970 0.000 0.000 16.774 0.000 83.226 349.100 0.000 0.000 13.531 0.000 86.469 351.230 0.000 0.000 13.139 0.000 86.861