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 7eth ABSENT H ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 7eth(1)H(1)................... 9.0000 VARY VARY 2 7eth(1)H(2)................... 12.0000 VARY VARY NUMBER OF METALS = 0 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... 7eth 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 300.2 TO 380.4 AT 2.1 INTERVALS ABSORBANCE MATRIX FOR 20 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 0.1985 0.2015 0.2063 0.2133 0.2167 0.2200 0.2244 0.2317 0.2437 0.2579 0.2751 0.2932 0.3139 0.3367 0.3644 0.3935 0.4223 0.4481 0.4735 0.4942 0.5194 0.5488 0.5810 0.6103 0.6387 0.6605 0.6748 0.6825 0.6862 0.6895 0.6932 0.6974 0.6958 0.6858 0.6621 0.6243 0.5736 0.5126 0.4458 2 0.1993 0.2006 0.2050 0.2115 0.2167 0.2195 0.2241 0.2301 0.2430 0.2574 0.2737 0.2925 0.3134 0.3364 0.3649 0.3934 0.4211 0.4469 0.4725 0.4967 0.5211 0.5498 0.5811 0.6094 0.6378 0.6622 0.6789 0.6892 0.6948 0.6986 0.7008 0.7028 0.7003 0.6898 0.6688 0.6346 0.5877 0.5293 0.4628 3 0.2010 0.2017 0.2062 0.2128 0.2171 0.2212 0.2242 0.2314 0.2446 0.2583 0.2759 0.2936 0.3158 0.3378 0.3667 0.3950 0.4234 0.4498 0.4763 0.5002 0.5248 0.5519 0.5853 0.6114 0.6406 0.6659 0.6850 0.6979 0.7050 0.7085 0.7097 0.7100 0.7066 0.6966 0.6769 0.6464 0.6016 0.5442 0.4775 4 0.2001 0.2004 0.2034 0.2091 0.2135 0.2179 0.2223 0.2301 0.2418 0.2590 0.2771 0.2960 0.3177 0.3413 0.3692 0.3976 0.4277 0.4582 0.4864 0.5135 0.5394 0.5656 0.5954 0.6220 0.6543 0.6842 0.7132 0.7333 0.7458 0.7494 0.7473 0.7415 0.7328 0.7231 0.7096 0.6872 0.6512 0.5986 0.5321 5 0.1992 0.1991 0.2020 0.2085 0.2139 0.2179 0.2219 0.2295 0.2417 0.2585 0.2753 0.2948 0.3185 0.3415 0.3693 0.3990 0.4278 0.4568 0.4883 0.5145 0.5400 0.5689 0.5971 0.6234 0.6550 0.6865 0.7149 0.7357 0.7481 0.7528 0.7494 0.7442 0.7347 0.7248 0.7118 0.6899 0.6534 0.6006 0.5337 6 0.1985 0.1983 0.2023 0.2079 0.2127 0.2172 0.2222 0.2292 0.2420 0.2571 0.2763 0.2966 0.3180 0.3406 0.3698 0.4000 0.4290 0.4575 0.4875 0.5137 0.5421 0.5678 0.5969 0.6247 0.6570 0.6880 0.7170 0.7377 0.7498 0.7544 0.7514 0.7455 0.7371 0.7266 0.7140 0.6922 0.6565 0.6043 0.5377 7 0.1990 0.1991 0.2019 0.2092 0.2140 0.2177 0.2219 0.2298 0.2417 0.2582 0.2756 0.2955 0.3172 0.3417 0.3707 0.3997 0.4291 0.4593 0.4875 0.5147 0.5416 0.5696 0.5981 0.6260 0.6581 0.6894 0.7182 0.7394 0.7521 0.7570 0.7541 0.7480 0.7399 0.7289 0.7159 0.6950 0.6593 0.6065 0.5390 8 0.1993 0.1992 0.2017 0.2090 0.2136 0.2175 0.2218 0.2293 0.2426 0.2581 0.2760 0.2952 0.3190 0.3421 0.3693 0.3990 0.4297 0.4595 0.4885 0.5154 0.5428 0.5702 0.6005 0.6265 0.6579 0.6898 0.7185 0.7400 0.7538 0.7580 0.7564 0.7497 0.7414 0.7311 0.7184 0.6972 0.6623 0.6094 0.5422 9 0.1994 0.1996 0.2027 0.2099 0.2139 0.2184 0.2227 0.2291 0.2427 0.2582 0.2766 0.2961 0.3192 0.3429 0.3696 0.3986 0.4310 0.4590 0.4887 0.5168 0.5422 0.5715 0.6009 0.6270 0.6593 0.6913 0.7207 0.7424 0.7555 0.7607 0.7581 0.7523 0.7440 0.7333 0.7212 0.7009 0.6656 0.6139 0.5463 10 0.2002 0.2000 0.2028 0.2101 0.2145 0.2187 0.2231 0.2297 0.2427 0.2581 0.2759 0.2961 0.3193 0.3429 0.3702 0.4006 0.4299 0.4601 0.4897 0.5175 0.5426 0.5724 0.6001 0.6277 0.6589 0.6919 0.7206 0.7428 0.7568 0.7617 0.7597 0.7543 0.7454 0.7359 0.7233 0.7024 0.6686 0.6162 0.5491 11 0.2008 0.2004 0.2033 0.2093 0.2155 0.2181 0.2228 0.2292 0.2423 0.2584 0.2756 0.2960 0.3190 0.3425 0.3705 0.3998 0.4300 0.4598 0.4883 0.5173 0.5446 0.5713 0.6007 0.6285 0.6598 0.6924 0.7213 0.7447 0.7584 0.7635 0.7629 0.7562 0.7476 0.7376 0.7256 0.7056 0.6706 0.6191 0.5517 12 0.1999 0.1999 0.2030 0.2103 0.2149 0.2189 0.2232 0.2291 0.2415 0.2585 0.2780 0.2962 0.3183 0.3431 0.3706 0.3996 0.4314 0.4618 0.4895 0.5184 0.5432 0.5730 0.6009 0.6305 0.6617 0.6942 0.7236 0.7468 0.7616 0.7678 0.7666 0.7610 0.7532 0.7429 0.7305 0.7110 0.6775 0.6266 0.5607 13 0.2004 0.2004 0.2037 0.2096 0.2156 0.2189 0.2226 0.2285 0.2420 0.2586 0.2761 0.2957 0.3191 0.3431 0.3710 0.4002 0.4301 0.4627 0.4900 0.5196 0.5451 0.5729 0.6024 0.6300 0.6615 0.6949 0.7242 0.7478 0.7623 0.7695 0.7681 0.7627 0.7545 0.7449 0.7328 0.7131 0.6792 0.6289 0.5635 14 0.2017 0.2015 0.2035 0.2107 0.2162 0.2198 0.2243 0.2295 0.2423 0.2594 0.2775 0.2974 0.3197 0.3432 0.3719 0.4002 0.4323 0.4628 0.4920 0.5202 0.5458 0.5747 0.6028 0.6316 0.6632 0.6958 0.7265 0.7501 0.7656 0.7729 0.7715 0.7667 0.7579 0.7483 0.7365 0.7179 0.6845 0.6342 0.5672 15 0.2011 0.2014 0.2038 0.2113 0.2172 0.2203 0.2244 0.2299 0.2428 0.2584 0.2772 0.2974 0.3211 0.3435 0.3727 0.4017 0.4317 0.4636 0.4918 0.5198 0.5474 0.5751 0.6038 0.6319 0.6647 0.6965 0.7276 0.7516 0.7678 0.7753 0.7750 0.7698 0.7615 0.7512 0.7398 0.7209 0.6881 0.6384 0.5726 16 0.2014 0.2017 0.2038 0.2119 0.2171 0.2206 0.2237 0.2300 0.2425 0.2587 0.2761 0.2976 0.3198 0.3447 0.3728 0.4013 0.4317 0.4629 0.4920 0.5193 0.5471 0.5749 0.6056 0.6335 0.6649 0.6977 0.7284 0.7533 0.7695 0.7773 0.7778 0.7725 0.7643 0.7537 0.7430 0.7241 0.6921 0.6424 0.5765 17 0.2015 0.2009 0.2043 0.2116 0.2159 0.2202 0.2235 0.2294 0.2415 0.2581 0.2766 0.2969 0.3199 0.3437 0.3721 0.4016 0.4319 0.4630 0.4929 0.5201 0.5475 0.5776 0.6058 0.6327 0.6658 0.6980 0.7292 0.7548 0.7709 0.7791 0.7789 0.7747 0.7659 0.7563 0.7454 0.7269 0.6945 0.6450 0.5789 18 0.2014 0.2016 0.2043 0.2112 0.2167 0.2192 0.2228 0.2298 0.2421 0.2576 0.2771 0.2978 0.3201 0.3449 0.3726 0.4009 0.4316 0.4631 0.4929 0.5209 0.5488 0.5767 0.6054 0.6340 0.6660 0.6993 0.7306 0.7555 0.7727 0.7805 0.7804 0.7756 0.7678 0.7584 0.7473 0.7288 0.6965 0.6471 0.5810 19 0.2010 0.2004 0.2038 0.2109 0.2160 0.2195 0.2227 0.2289 0.2416 0.2584 0.2767 0.2957 0.3200 0.3428 0.3722 0.4011 0.4316 0.4620 0.4915 0.5216 0.5478 0.5753 0.6059 0.6341 0.6663 0.6998 0.7321 0.7569 0.7741 0.7821 0.7818 0.7774 0.7694 0.7597 0.7488 0.7306 0.6989 0.6495 0.5830 20 0.2013 0.2013 0.2043 0.2106 0.2160 0.2201 0.2221 0.2293 0.2408 0.2582 0.2770 0.2966 0.3196 0.3438 0.3729 0.4007 0.4336 0.4627 0.4938 0.5224 0.5488 0.5782 0.6066 0.6345 0.6678 0.7015 0.7329 0.7583 0.7750 0.7830 0.7829 0.7776 0.7702 0.7611 0.7501 0.7326 0.7009 0.6508 0.5842 TRACE= 10.896336 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 39 COLUMNS AND 20 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 10.893359 10.893359 0.002977 38 0.008852 2 0.002918 10.896276 0.000060 37 0.001271 3 0.000048 10.896325 0.000011 36 0.000562 4 0.000004 10.896329 0.000007 35 0.000451 5 0.000001 10.896330 0.000006 34 0.000426 6 0.000001 10.896331 0.000005 33 0.000397 7 0.000001 10.896332 0.000004 32 0.000370 8 0.000001 10.896333 0.000004 31 0.000348 9 0.000000 10.896333 0.000003 30 0.000332 10 0.000000 10.896333 0.000003 29 0.000321 11 0.000000 10.896333 0.000003 28 0.000312 12 0.000000 10.896333 0.000003 27 0.000306 13 0.000000 10.896333 0.000002 26 0.000303 14 0.000000 10.896333 0.000002 25 0.000299 15 0.000000 10.896333 0.000002 24 0.000295 16 0.000000 10.896333 0.000002 23 0.000292 17 0.000000 10.896333 0.000002 22 0.000289 18 0.000000 10.896333 0.000002 21 0.000286 19 0.000000 10.896333 0.000002 20 0.000283 20 0.000000 10.896333 0.000001 19 0.000279 21 0.000000 10.896333 0.000001 18 0.000276 22 0.000000 10.896333 0.000001 17 0.000272 23 0.000000 10.896333 0.000001 16 0.000269 24 0.000000 10.896333 0.000001 15 0.000265 25 0.000000 10.896333 0.000001 14 0.000262 26 0.000000 10.896333 0.000001 13 0.000258 27 0.000000 10.896333 0.000001 12 0.000255 28 0.000000 10.896333 0.000001 11 0.000251 29 0.000000 10.896333 0.000001 10 0.000248 30 0.000000 10.896333 0.000001 9 0.000244 31 0.000000 10.896333 0.000000 8 0.000238 32 0.000000 10.896333 0.000000 7 0.000232 33 0.000000 10.896333 0.000000 6 0.000225 34 0.000000 10.896333 0.000000 5 0.000222 35 0.000000 10.896333 0.000000 4 0.000218 36 0.000000 10.896333 0.000000 3 0.000216 37 0.000000 10.896333 0.000000 2 0.000212 38 0.000000 10.896333 0.000000 1 0.000205 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION N O C O R R E C T I O N S 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 3.9018D-05 0.0000D-01 9.741 1.000 0.00 0.00 0.00 0.00 0.00********** 2 0.0000D-01 0.0000D-01 3.9007D-05 0.0000D-01 9.562 1.000 0.00 0.00 0.00 0.00 0.00********** 3 0.0000D-01 0.0000D-01 3.8996D-05 0.0000D-01 9.406 1.000 0.00 0.00 0.00 0.00 0.00********** 4 0.0000D-01 0.0000D-01 3.8920D-05 0.0000D-01 6.122 1.000 0.00 0.00 0.00 0.00 0.02********** 5 0.0000D-01 0.0000D-01 3.8910D-05 0.0000D-01 4.602 1.000 0.00 0.00 0.00 0.00 0.64********** 6 0.0000D-01 0.0000D-01 3.8908D-05 0.0000D-01 4.169 1.000 0.00 0.00 0.00 0.00 1.74********** 7 0.0000D-01 0.0000D-01 3.8905D-05 0.0000D-01 3.974 1.000 0.00 0.00 0.00 0.00 2.73********** 8 0.0000D-01 0.0000D-01 3.8903D-05 0.0000D-01 3.841 1.000 0.00 0.00 0.00 0.00 3.71********** 9 0.0000D-01 0.0000D-01 3.8901D-05 0.0000D-01 3.681 1.000 0.00 0.00 0.00 0.00 5.36********** 10 0.0000D-01 0.0000D-01 3.8899D-05 0.0000D-01 3.607 1.000 0.00 0.00 0.00 0.00 6.35********** 11 0.0000D-01 0.0000D-01 3.8895D-05 0.0000D-01 3.460 1.000 0.00 0.00 0.00 0.00 8.91********** 12 0.0000D-01 0.0000D-01 3.8888D-05 0.0000D-01 3.270 1.000 0.00 0.00 0.00 0.00 13.81********** 13 0.0000D-01 0.0000D-01 3.8885D-05 0.0000D-01 3.199 1.000 0.00 0.00 0.00 0.00 16.26********** 14 0.0000D-01 0.0000D-01 3.8881D-05 0.0000D-01 3.127 1.000 0.00 0.00 0.00 0.00 19.20********** 15 0.0000D-01 0.0000D-01 3.8877D-05 0.0000D-01 3.042 1.000 0.00 0.00 0.00 0.00 23.35********** 16 0.0000D-01 0.0000D-01 3.8870D-05 0.0000D-01 2.959 1.000 0.00 0.00 0.00 0.00 28.27********** 17 0.0000D-01 0.0000D-01 3.8863D-05 0.0000D-01 2.876 1.000 0.00 0.00 0.00 0.00 34.23********** 18 0.0000D-01 0.0000D-01 3.8856D-05 0.0000D-01 2.808 1.000 0.00 0.00 0.00 0.00 40.04********** 19 0.0000D-01 0.0000D-01 3.8849D-05 0.0000D-01 2.744 1.000 0.00 0.00 0.00 0.00 46.41********** 20 0.0000D-01 0.0000D-01 3.8842D-05 0.0000D-01 2.697 1.000 0.00 0.00 0.00 0.00 51.73********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.829848D-02 -0.643746D-02 CC = -0.643746D-02 0.626747D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.970767D-03 DE = 0.114987D-01 CK= 0.211583D-03 DE = -0.115685D-01 BC(INVERT) = 0.592971D+03 0.609054D+03 BC(INVERT) = 0.609054D+03 0.785127D+03 OVERSHIFT, VARIABLE CONSTANT NO. 1 X(I)= 7.045E-01 OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 7.574E-01 CORRELATION MATRIX 0.100000D+01 0.892625D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 1.3923D-03 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 9.2932D-04 1 9.3523 0.0226 SHIFT= 0.3523 2 12.3787 0.0260 SHIFT= 0.3787 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.104784D-01 -0.694149D-02 CC = -0.694149D-02 0.656634D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.570667D-03 DE = 0.119573D-01 CK= 0.798457D-04 DE = -0.118043D-01 BC(INVERT) = 0.318438D+03 0.336631D+03 BC(INVERT) = 0.336631D+03 0.508155D+03 CORRELATION MATRIX 0.100000D+01 0.836842D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 8.1121D-04 1 9.5609 0.0145 SHIFT= 0.2086 2 12.6114 0.0183 SHIFT= 0.2327 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.113765D-01 -0.739937D-02 CC = -0.739937D-02 0.688234D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.312881D-04 DE = 0.123617D-01 CK= 0.163990D-05 DE = -0.120131D-01 BC(INVERT) = 0.292292D+03 0.314250D+03 BC(INVERT) = 0.314250D+03 0.483157D+03 CORRELATION MATRIX 0.100000D+01 0.836224D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 8.1097D-04 1 9.5522 0.0139 SHIFT= -0.0086 2 12.6023 0.0178 SHIFT= -0.0090 3 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.113597D-01 -0.738582D-02 CC = -0.738582D-02 0.687373D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.434188D-06 DE = 0.123496D-01 CK= -0.544420D-08 DE = -0.120089D-01 BC(INVERT) = 0.292085D+03 0.313845D+03 BC(INVERT) = 0.313845D+03 0.482708D+03 CORRELATION MATRIX 0.100000D+01 0.835831D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 8.1097D-04 1 9.5523 0.0139 SHIFT= 0.0001 2 12.6025 0.0178 SHIFT= 0.0001 4 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 4 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 20 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 0.1985 0.2015 0.2063 0.2133 0.2167 0.2200 0.2244 0.2317 0.2437 0.2579 0.2751 0.2932 0.3139 0.3367 0.3644 0.3935 0.4223 0.4481 0.4735 0.4942 0.5194 0.5488 0.5810 0.6103 0.6387 0.6605 0.6748 0.6825 0.6862 0.6895 0.6932 0.6974 0.6958 0.6858 0.6621 0.6243 0.5736 0.5126 0.4458 2 0.1993 0.2006 0.2050 0.2115 0.2167 0.2195 0.2241 0.2301 0.2430 0.2574 0.2737 0.2925 0.3134 0.3364 0.3649 0.3934 0.4211 0.4469 0.4725 0.4967 0.5211 0.5498 0.5811 0.6094 0.6378 0.6622 0.6789 0.6892 0.6948 0.6986 0.7008 0.7028 0.7003 0.6898 0.6688 0.6346 0.5877 0.5293 0.4628 3 0.2010 0.2017 0.2062 0.2128 0.2171 0.2212 0.2242 0.2314 0.2446 0.2583 0.2759 0.2936 0.3158 0.3378 0.3667 0.3950 0.4234 0.4498 0.4763 0.5002 0.5248 0.5519 0.5853 0.6114 0.6406 0.6659 0.6850 0.6979 0.7050 0.7085 0.7097 0.7100 0.7066 0.6966 0.6769 0.6464 0.6016 0.5442 0.4775 4 0.2001 0.2004 0.2034 0.2091 0.2135 0.2179 0.2223 0.2301 0.2418 0.2590 0.2771 0.2960 0.3177 0.3413 0.3692 0.3976 0.4277 0.4582 0.4864 0.5135 0.5394 0.5656 0.5954 0.6220 0.6543 0.6842 0.7132 0.7333 0.7458 0.7494 0.7473 0.7415 0.7328 0.7231 0.7096 0.6872 0.6512 0.5986 0.5321 5 0.1992 0.1991 0.2020 0.2085 0.2139 0.2179 0.2219 0.2295 0.2417 0.2585 0.2753 0.2948 0.3185 0.3415 0.3693 0.3990 0.4278 0.4568 0.4883 0.5145 0.5400 0.5689 0.5971 0.6234 0.6550 0.6865 0.7149 0.7357 0.7481 0.7528 0.7494 0.7442 0.7347 0.7248 0.7118 0.6899 0.6534 0.6006 0.5337 6 0.1985 0.1983 0.2023 0.2079 0.2127 0.2172 0.2222 0.2292 0.2420 0.2571 0.2763 0.2966 0.3180 0.3406 0.3698 0.4000 0.4290 0.4575 0.4875 0.5137 0.5421 0.5678 0.5969 0.6247 0.6570 0.6880 0.7170 0.7377 0.7498 0.7544 0.7514 0.7455 0.7371 0.7266 0.7140 0.6922 0.6565 0.6043 0.5377 7 0.1990 0.1991 0.2019 0.2092 0.2140 0.2177 0.2219 0.2298 0.2417 0.2582 0.2756 0.2955 0.3172 0.3417 0.3707 0.3997 0.4291 0.4593 0.4875 0.5147 0.5416 0.5696 0.5981 0.6260 0.6581 0.6894 0.7182 0.7394 0.7521 0.7570 0.7541 0.7480 0.7399 0.7289 0.7159 0.6950 0.6593 0.6065 0.5390 8 0.1993 0.1992 0.2017 0.2090 0.2136 0.2175 0.2218 0.2293 0.2426 0.2581 0.2760 0.2952 0.3190 0.3421 0.3693 0.3990 0.4297 0.4595 0.4885 0.5154 0.5428 0.5702 0.6005 0.6265 0.6579 0.6898 0.7185 0.7400 0.7538 0.7580 0.7564 0.7497 0.7414 0.7311 0.7184 0.6972 0.6623 0.6094 0.5422 9 0.1994 0.1996 0.2027 0.2099 0.2139 0.2184 0.2227 0.2291 0.2427 0.2582 0.2766 0.2961 0.3192 0.3429 0.3696 0.3986 0.4310 0.4590 0.4887 0.5168 0.5422 0.5715 0.6009 0.6270 0.6593 0.6913 0.7207 0.7424 0.7555 0.7607 0.7581 0.7523 0.7440 0.7333 0.7212 0.7009 0.6656 0.6139 0.5463 10 0.2002 0.2000 0.2028 0.2101 0.2145 0.2187 0.2231 0.2297 0.2427 0.2581 0.2759 0.2961 0.3193 0.3429 0.3702 0.4006 0.4299 0.4601 0.4897 0.5175 0.5426 0.5724 0.6001 0.6277 0.6589 0.6919 0.7206 0.7428 0.7568 0.7617 0.7597 0.7543 0.7454 0.7359 0.7233 0.7024 0.6686 0.6162 0.5491 11 0.2008 0.2004 0.2033 0.2093 0.2155 0.2181 0.2228 0.2292 0.2423 0.2584 0.2756 0.2960 0.3190 0.3425 0.3705 0.3998 0.4300 0.4598 0.4883 0.5173 0.5446 0.5713 0.6007 0.6285 0.6598 0.6924 0.7213 0.7447 0.7584 0.7635 0.7629 0.7562 0.7476 0.7376 0.7256 0.7056 0.6706 0.6191 0.5517 12 0.1999 0.1999 0.2030 0.2103 0.2149 0.2189 0.2232 0.2291 0.2415 0.2585 0.2780 0.2962 0.3183 0.3431 0.3706 0.3996 0.4314 0.4618 0.4895 0.5184 0.5432 0.5730 0.6009 0.6305 0.6617 0.6942 0.7236 0.7468 0.7616 0.7678 0.7666 0.7610 0.7532 0.7429 0.7305 0.7110 0.6775 0.6266 0.5607 13 0.2004 0.2004 0.2037 0.2096 0.2156 0.2189 0.2226 0.2285 0.2420 0.2586 0.2761 0.2957 0.3191 0.3431 0.3710 0.4002 0.4301 0.4627 0.4900 0.5196 0.5451 0.5729 0.6024 0.6300 0.6615 0.6949 0.7242 0.7478 0.7623 0.7695 0.7681 0.7627 0.7545 0.7449 0.7328 0.7131 0.6792 0.6289 0.5635 14 0.2017 0.2015 0.2035 0.2107 0.2162 0.2198 0.2243 0.2295 0.2423 0.2594 0.2775 0.2974 0.3197 0.3432 0.3719 0.4002 0.4323 0.4628 0.4920 0.5202 0.5458 0.5747 0.6028 0.6316 0.6632 0.6958 0.7265 0.7501 0.7656 0.7729 0.7715 0.7667 0.7579 0.7483 0.7365 0.7179 0.6845 0.6342 0.5672 15 0.2011 0.2014 0.2038 0.2113 0.2172 0.2203 0.2244 0.2299 0.2428 0.2584 0.2772 0.2974 0.3211 0.3435 0.3727 0.4017 0.4317 0.4636 0.4918 0.5198 0.5474 0.5751 0.6038 0.6319 0.6647 0.6965 0.7276 0.7516 0.7678 0.7753 0.7750 0.7698 0.7615 0.7512 0.7398 0.7209 0.6881 0.6384 0.5726 16 0.2014 0.2017 0.2038 0.2119 0.2171 0.2206 0.2237 0.2300 0.2425 0.2587 0.2761 0.2976 0.3198 0.3447 0.3728 0.4013 0.4317 0.4629 0.4920 0.5193 0.5471 0.5749 0.6056 0.6335 0.6649 0.6977 0.7284 0.7533 0.7695 0.7773 0.7778 0.7725 0.7643 0.7537 0.7430 0.7241 0.6921 0.6424 0.5765 17 0.2015 0.2009 0.2043 0.2116 0.2159 0.2202 0.2235 0.2294 0.2415 0.2581 0.2766 0.2969 0.3199 0.3437 0.3721 0.4016 0.4319 0.4630 0.4929 0.5201 0.5475 0.5776 0.6058 0.6327 0.6658 0.6980 0.7292 0.7548 0.7709 0.7791 0.7789 0.7747 0.7659 0.7563 0.7454 0.7269 0.6945 0.6450 0.5789 18 0.2014 0.2016 0.2043 0.2112 0.2167 0.2192 0.2228 0.2298 0.2421 0.2576 0.2771 0.2978 0.3201 0.3449 0.3726 0.4009 0.4316 0.4631 0.4929 0.5209 0.5488 0.5767 0.6054 0.6340 0.6660 0.6993 0.7306 0.7555 0.7727 0.7805 0.7804 0.7756 0.7678 0.7584 0.7473 0.7288 0.6965 0.6471 0.5810 19 0.2010 0.2004 0.2038 0.2109 0.2160 0.2195 0.2227 0.2289 0.2416 0.2584 0.2767 0.2957 0.3200 0.3428 0.3722 0.4011 0.4316 0.4620 0.4915 0.5216 0.5478 0.5753 0.6059 0.6341 0.6663 0.6998 0.7321 0.7569 0.7741 0.7821 0.7818 0.7774 0.7694 0.7597 0.7488 0.7306 0.6989 0.6495 0.5830 20 0.2013 0.2013 0.2043 0.2106 0.2160 0.2201 0.2221 0.2293 0.2408 0.2582 0.2770 0.2966 0.3196 0.3438 0.3729 0.4007 0.4336 0.4627 0.4938 0.5224 0.5488 0.5782 0.6066 0.6345 0.6678 0.7015 0.7329 0.7583 0.7750 0.7830 0.7829 0.7776 0.7702 0.7611 0.7501 0.7326 0.7009 0.6508 0.5842 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 20 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 0.0009 0.0000 0.0001 -0.0001 0.0006 0.0006 0.0001 -0.0004 0.0002 -0.0002 -0.0004 -0.0006 -0.0003 -0.0006 0.0001 -0.0005 -0.0012 -0.0016 -0.0018 -0.0005 -0.0011 -0.0018 -0.0012 -0.0022 -0.0025 -0.0019 -0.0018 -0.0013 -0.0008 -0.0007 -0.0009 -0.0014 -0.0011 -0.0012 -0.0007 0.0004 0.0014 0.0022 0.0024 2 0.0002 0.0006 0.0008 0.0010 0.0001 0.0006 0.0001 0.0009 0.0007 0.0004 0.0012 0.0007 0.0010 0.0007 0.0004 0.0006 0.0013 0.0016 0.0018 0.0005 0.0010 0.0008 0.0016 0.0013 0.0017 0.0010 0.0012 0.0012 0.0010 0.0008 0.0009 0.0011 0.0010 0.0013 0.0008 0.0008 0.0002 -0.0004 -0.0005 3 -0.0016 -0.0008 -0.0011 -0.0010 -0.0010 -0.0016 -0.0003 -0.0006 -0.0011 -0.0003 -0.0008 0.0000 -0.0008 0.0000 -0.0006 -0.0001 0.0001 0.0004 0.0003 0.0000 0.0005 0.0017 -0.0001 0.0017 0.0016 0.0015 0.0012 0.0004 -0.0001 0.0000 0.0003 0.0007 0.0004 0.0002 -0.0001 -0.0016 -0.0023 -0.0028 -0.0029 4 -0.0009 -0.0013 -0.0012 -0.0005 -0.0001 -0.0003 0.0000 -0.0006 0.0005 -0.0007 -0.0011 -0.0005 0.0003 0.0001 0.0000 0.0011 0.0008 -0.0004 0.0006 0.0004 0.0008 0.0020 0.0013 0.0015 0.0008 0.0021 0.0013 0.0017 0.0014 0.0017 0.0009 0.0006 0.0005 -0.0001 0.0003 0.0008 0.0006 0.0003 -0.0003 5 0.0001 0.0001 0.0002 0.0003 -0.0004 -0.0002 0.0003 -0.0001 0.0005 -0.0003 0.0007 0.0007 -0.0004 -0.0001 0.0000 -0.0002 0.0007 0.0012 -0.0013 -0.0004 0.0004 -0.0010 -0.0002 0.0004 0.0005 0.0002 0.0002 0.0001 0.0000 -0.0006 0.0000 -0.0008 0.0000 -0.0005 -0.0005 -0.0003 0.0002 0.0002 0.0001 6 0.0009 0.0010 0.0001 0.0010 0.0010 0.0006 0.0002 0.0003 0.0002 0.0011 -0.0002 -0.0009 0.0003 0.0011 -0.0003 -0.0010 -0.0002 0.0009 0.0000 0.0009 -0.0011 0.0007 0.0007 -0.0002 -0.0008 -0.0004 -0.0008 -0.0004 0.0001 -0.0001 0.0003 0.0002 0.0000 0.0002 -0.0001 0.0002 0.0002 -0.0001 -0.0005 7 0.0006 0.0004 0.0006 -0.0001 -0.0001 0.0003 0.0005 -0.0003 0.0005 0.0001 0.0006 0.0003 0.0011 0.0001 -0.0010 -0.0006 0.0000 -0.0006 0.0003 0.0004 -0.0002 -0.0005 0.0001 -0.0008 -0.0012 -0.0010 -0.0010 -0.0009 -0.0008 -0.0011 -0.0005 -0.0004 -0.0009 -0.0001 0.0001 -0.0002 -0.0001 0.0004 0.0010 8 0.0003 0.0004 0.0009 0.0002 0.0005 0.0006 0.0006 0.0002 -0.0004 0.0002 0.0002 0.0006 -0.0005 -0.0002 0.0007 0.0003 -0.0005 -0.0005 -0.0004 0.0001 -0.0010 -0.0006 -0.0019 -0.0008 -0.0004 -0.0007 -0.0005 -0.0005 -0.0011 -0.0004 -0.0012 -0.0003 -0.0006 -0.0005 -0.0005 -0.0004 -0.0006 0.0001 0.0004 9 0.0004 0.0002 0.0000 -0.0004 0.0004 -0.0001 -0.0002 0.0003 -0.0006 0.0001 -0.0003 -0.0001 -0.0005 -0.0007 0.0006 0.0009 -0.0014 0.0004 -0.0001 -0.0007 0.0003 -0.0011 -0.0015 -0.0004 -0.0008 -0.0010 -0.0013 -0.0011 -0.0007 -0.0008 -0.0003 -0.0002 -0.0005 0.0001 -0.0003 -0.0007 -0.0003 -0.0006 0.0002 10 -0.0003 -0.0001 0.0000 -0.0006 0.0000 -0.0003 -0.0005 -0.0002 -0.0006 0.0002 0.0004 -0.0001 -0.0006 -0.0006 0.0001 -0.0010 -0.0002 -0.0003 -0.0009 -0.0010 0.0002 -0.0017 -0.0003 -0.0006 0.0000 -0.0011 -0.0005 -0.0006 -0.0009 -0.0004 -0.0004 -0.0007 -0.0003 -0.0009 -0.0008 -0.0005 -0.0014 -0.0008 -0.0004 11 -0.0006 -0.0002 -0.0002 0.0005 -0.0007 0.0006 0.0000 0.0003 -0.0002 -0.0001 0.0009 0.0002 0.0000 0.0000 0.0002 0.0001 0.0002 0.0005 0.0012 -0.0001 -0.0009 0.0004 0.0000 -0.0003 0.0003 -0.0002 0.0005 -0.0004 0.0000 0.0007 -0.0003 0.0007 0.0009 0.0009 0.0006 0.0004 0.0011 0.0012 0.0019 12 0.0006 0.0005 0.0003 -0.0001 0.0004 0.0001 -0.0003 0.0004 0.0005 -0.0002 -0.0014 0.0002 0.0010 -0.0001 0.0007 0.0007 -0.0006 -0.0007 0.0008 0.0000 0.0017 0.0001 0.0012 -0.0007 0.0002 0.0000 0.0007 0.0007 0.0008 0.0010 0.0009 0.0011 0.0006 0.0009 0.0014 0.0013 0.0010 0.0010 0.0003 13 0.0003 0.0002 -0.0003 0.0007 0.0000 0.0003 0.0003 0.0009 0.0001 -0.0002 0.0005 0.0009 0.0003 0.0001 0.0004 0.0002 0.0009 -0.0012 0.0007 -0.0008 0.0003 0.0008 0.0004 0.0004 0.0011 0.0002 0.0011 0.0010 0.0016 0.0010 0.0014 0.0015 0.0014 0.0011 0.0014 0.0017 0.0021 0.0017 0.0006 14 -0.0009 -0.0008 0.0001 -0.0001 -0.0005 -0.0005 -0.0013 -0.0001 -0.0002 -0.0010 -0.0008 -0.0008 -0.0001 0.0002 -0.0003 0.0004 -0.0010 -0.0010 -0.0009 -0.0009 0.0001 -0.0005 0.0005 -0.0004 0.0000 0.0001 -0.0001 0.0000 0.0000 -0.0004 0.0001 -0.0004 0.0002 -0.0001 0.0001 -0.0005 -0.0004 -0.0005 0.0001 15 -0.0001 -0.0006 -0.0001 -0.0006 -0.0012 -0.0008 -0.0013 -0.0005 -0.0008 -0.0001 -0.0004 -0.0007 -0.0014 0.0001 -0.0008 -0.0009 -0.0001 -0.0013 -0.0003 0.0000 -0.0008 -0.0001 0.0003 0.0001 -0.0006 0.0004 0.0000 0.0002 -0.0003 -0.0006 -0.0009 -0.0008 -0.0007 -0.0003 -0.0003 -0.0003 -0.0004 -0.0010 -0.0016 16 -0.0003 -0.0007 0.0001 -0.0009 -0.0009 -0.0009 -0.0005 -0.0006 -0.0006 -0.0003 0.0007 -0.0008 0.0000 -0.0010 -0.0006 -0.0004 0.0002 -0.0003 0.0000 0.0011 0.0000 0.0007 -0.0009 -0.0007 0.0000 0.0002 0.0004 0.0000 -0.0001 -0.0004 -0.0014 -0.0011 -0.0010 -0.0002 -0.0008 -0.0005 -0.0011 -0.0014 -0.0018 17 -0.0003 0.0002 -0.0003 -0.0005 0.0005 -0.0003 -0.0002 -0.0001 0.0003 0.0002 0.0003 0.0000 0.0001 0.0001 0.0003 -0.0006 0.0003 0.0000 -0.0006 0.0008 0.0002 -0.0013 -0.0005 0.0008 -0.0001 0.0009 0.0007 0.0000 0.0003 -0.0001 -0.0001 -0.0009 -0.0001 -0.0002 -0.0005 -0.0004 -0.0003 -0.0005 -0.0006 18 0.0000 -0.0003 -0.0002 0.0001 -0.0002 0.0008 0.0005 -0.0005 -0.0002 0.0007 -0.0002 -0.0008 0.0000 -0.0009 -0.0001 0.0003 0.0007 0.0002 -0.0002 0.0004 -0.0007 0.0001 0.0004 0.0001 0.0003 0.0002 0.0002 0.0004 -0.0001 0.0002 0.0002 0.0001 -0.0001 -0.0004 -0.0003 -0.0001 0.0003 0.0001 0.0001 19 0.0004 0.0009 0.0004 0.0004 0.0007 0.0006 0.0007 0.0004 0.0002 0.0000 0.0003 0.0013 0.0001 0.0013 0.0004 0.0001 0.0009 0.0015 0.0014 0.0000 0.0006 0.0019 0.0003 0.0004 0.0005 0.0004 -0.0005 0.0001 -0.0002 0.0001 0.0004 0.0000 0.0000 0.0001 0.0001 0.0003 0.0001 0.0002 0.0006 20 0.0002 0.0001 -0.0001 0.0008 0.0008 0.0001 0.0012 0.0000 0.0010 0.0001 -0.0001 0.0004 0.0005 0.0004 -0.0001 0.0006 -0.0010 0.0010 -0.0008 -0.0005 -0.0001 -0.0008 -0.0001 0.0004 -0.0006 -0.0010 -0.0008 -0.0007 -0.0003 0.0001 0.0004 0.0010 0.0004 -0.0001 0.0001 -0.0003 -0.0003 0.0006 0.0011 ***************************************************************************************************************************** STATISTICAL ANALYSIS OF RESIDUALS - - - EACH SPECTRUM HAS 37 DEGREES OF FREEDOM SOLN. ARITH. MEAN MEAN DEVIAT. STAND. DEV. VARIANCE SKEWNESS CURTOSIS ERROR SQ.SUM RFACTOR 1 -5.00754D-04 9.72964D-04 1.23274D-03 1.51966D-06 -5.95577D-01 2.31133D+00 5.62274D-05 2.42837D-03 2 8.16795D-04 8.62925D-04 9.86212D-04 9.72614D-07 1.21417D+00 1.64222D+00 3.59867D-05 1.92883D-03 3 -2.61919D-04 8.35750D-04 1.16270D-03 1.35187D-06 -9.81196D-01 3.22518D+00 5.00192D-05 2.24999D-03 4 3.72534D-04 7.78560D-04 9.75539D-04 9.51675D-07 1.06853D+00 2.38735D+00 3.52120D-05 1.81595D-03 5 2.99940D-06 3.67094D-04 4.94894D-04 2.44920D-07 -2.08056D-01 3.37465D+00 9.06203D-06 9.18987D-04 6 1.31916D-04 4.98838D-04 6.40092D-04 4.09718D-07 4.94005D-01 2.14123D+00 1.51596D-05 1.18596D-03 7 -1.28665D-04 5.06846D-04 6.30267D-04 3.97237D-07 -6.27508D-01 2.08893D+00 1.46978D-05 1.16485D-03 8 -2.08219D-04 5.27913D-04 6.40429D-04 4.10150D-07 -1.15013D+00 3.15964D+00 1.51755D-05 1.18132D-03 9 -3.21550D-04 5.34950D-04 6.72275D-04 4.51953D-07 -1.24152D+00 2.48108D+00 1.67223D-05 1.23655D-03 10 -4.71531D-04 5.24474D-04 6.63155D-04 4.39774D-07 -1.50044D+00 2.72938D+00 1.62716D-05 1.21772D-03 11 2.54562D-04 4.68267D-04 6.35276D-04 4.03576D-07 1.41098D+00 3.50659D+00 1.49323D-05 1.16434D-03 12 4.39137D-04 6.45309D-04 7.91960D-04 6.27201D-07 9.88584D-01 2.10040D+00 2.32064D-05 1.44466D-03 13 6.45170D-04 7.72249D-04 9.63694D-04 9.28706D-07 1.28417D+00 2.19125D+00 3.43621D-05 1.75509D-03 14 -3.24129D-04 4.14865D-04 5.54239D-04 3.07181D-07 -1.47351D+00 2.58452D+00 1.13657D-05 1.00536D-03 15 -4.99039D-04 5.53431D-04 7.13013D-04 5.08388D-07 -1.48236D+00 2.52261D+00 1.88103D-05 1.28957D-03 16 -4.32137D-04 6.11430D-04 7.68935D-04 5.91261D-07 -1.16080D+00 2.30130D+00 2.18767D-05 1.38735D-03 17 -6.81077D-05 3.71362D-04 4.79990D-04 2.30391D-07 -4.79923D-01 2.89974D+00 8.52445D-06 8.64499D-04 18 2.36467D-05 3.07849D-04 3.98397D-04 1.58720D-07 -6.08089D-02 2.77626D+00 5.87265D-06 7.16384D-04 19 4.42555D-04 4.82763D-04 6.83768D-04 4.67539D-07 1.79730D+00 3.88517D+00 1.72989D-05 1.22818D-03 20 8.67767D-05 4.88192D-04 6.13740D-04 3.76677D-07 4.31608D-01 2.10942D+00 1.39370D-05 1.10050D-03 ***************************************************************************************************************************** 780 2.15631D-09 5.76302D-04 8.10969D-04 6.57671D-07 -3.85600D-02 3.07558D+00 4.34721D-04 1.37650D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 0.0000E-01 0.0000E-01 2.3681E-05 0.0000E-01 SOLN. 2 0.0000E-01 0.0000E-01 1.9720E-05 0.0000E-01 SOLN. 3 0.0000E-01 0.0000E-01 1.6244E-05 0.0000E-01 SOLN. 4 0.0000E-01 0.0000E-01 1.4431E-08 0.0000E-01 SOLN. 5 0.0000E-01 0.0000E-01 4.2431E-10 0.0000E-01 SOLN. 6 0.0000E-01 0.0000E-01 1.4957E-10 0.0000E-01 SOLN. 7 0.0000E-01 0.0000E-01 9.1785E-11 0.0000E-01 SOLN. 8 0.0000E-01 0.0000E-01 6.5086E-11 0.0000E-01 SOLN. 9 0.0000E-01 0.0000E-01 4.2395E-11 0.0000E-01 SOLN. 10 0.0000E-01 0.0000E-01 3.4535E-11 0.0000E-01 SOLN. 11 0.0000E-01 0.0000E-01 2.2636E-11 0.0000E-01 SOLN. 12 0.0000E-01 0.0000E-01 1.2665E-11 0.0000E-01 SOLN. 13 0.0000E-01 0.0000E-01 1.0081E-11 0.0000E-01 SOLN. 14 0.0000E-01 0.0000E-01 7.9452E-12 0.0000E-01 SOLN. 15 0.0000E-01 0.0000E-01 5.9463E-12 0.0000E-01 SOLN. 16 0.0000E-01 0.0000E-01 4.4392E-12 0.0000E-01 SOLN. 17 0.0000E-01 0.0000E-01 3.2843E-12 0.0000E-01 SOLN. 18 0.0000E-01 0.0000E-01 2.5490E-12 0.0000E-01 SOLN. 19 0.0000E-01 0.0000E-01 1.9976E-12 0.0000E-01 SOLN. 20 0.0000E-01 0.0000E-01 1.6650E-12 0.0000E-01 NSPECIES 1 2 SOLN. 1 1.5337E-05 3.1250E-12 SOLN. 2 1.9287E-05 5.9343E-12 SOLN. 3 2.2752E-05 1.0026E-11 SOLN. 4 3.8873E-05 3.2943E-08 SOLN. 5 3.7847E-05 1.0620E-06 SOLN. 6 3.6158E-05 2.7498E-06 SOLN. 7 3.4763E-05 4.1422E-06 SOLN. 8 3.3484E-05 5.4193E-06 SOLN. 9 3.1526E-05 7.3752E-06 SOLN. 10 3.0452E-05 8.4473E-06 SOLN. 11 2.8000E-05 1.0896E-05 SOLN. 12 2.4264E-05 1.4624E-05 SOLN. 13 2.2743E-05 1.6142E-05 SOLN. 14 2.1157E-05 1.7724E-05 SOLN. 15 1.9257E-05 1.9620E-05 SOLN. 16 1.7404E-05 2.1466E-05 SOLN. 17 1.5588E-05 2.3275E-05 SOLN. 18 1.4149E-05 2.4707E-05 SOLN. 19 1.2849E-05 2.6000E-05 SOLN. 20 1.1934E-05 2.6908E-05 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES 7eth(1)H(1) HEADING 2#REFERS TO THE SPECIES 7eth(1)H(2) HEADING 3#REFERS TO THE SPECIES 7eth WAVELENGTH 1 2 3 300.18 5.1184D+03 5.2184D+03 5.1082D+03 302.30 5.1174D+03 5.2158D+03 5.1979D+03 304.42 5.1958D+03 5.2833D+03 5.3509D+03 306.54 5.3611D+03 5.4791D+03 5.5301D+03 308.66 5.4834D+03 5.6250D+03 5.6270D+03 310.78 5.5906D+03 5.7020D+03 5.6923D+03 312.90 5.7108D+03 5.7671D+03 5.7834D+03 315.02 5.8977D+03 5.9048D+03 5.9497D+03 317.14 6.2250D+03 6.2236D+03 6.2678D+03 319.26 6.6362D+03 6.6559D+03 6.5847D+03 321.38 7.0926D+03 7.1451D+03 7.0030D+03 323.50 7.5937D+03 7.6712D+03 7.4388D+03 325.62 8.1722D+03 8.2734D+03 7.9490D+03 327.74 8.7718D+03 8.8997D+03 8.5138D+03 329.86 9.4865D+03 9.6441D+03 9.2495D+03 331.98 1.0246D+04 1.0369D+04 9.9608D+03 334.10 1.1008D+04 1.1195D+04 1.0656D+04 336.22 1.1764D+04 1.2015D+04 1.1236D+04 338.34 1.2511D+04 1.2774D+04 1.1819D+04 340.46 1.3205D+04 1.3536D+04 1.2298D+04 342.58 1.3878D+04 1.4235D+04 1.2900D+04 344.70 1.4584D+04 1.4992D+04 1.3655D+04 346.82 1.5331D+04 1.5739D+04 1.4554D+04 348.94 1.6019D+04 1.6490D+04 1.5303D+04 351.06 1.6831D+04 1.7329D+04 1.5965D+04 353.18 1.7632D+04 1.8216D+04 1.6390D+04 355.30 1.8358D+04 1.9065D+04 1.6529D+04 357.42 1.8886D+04 1.9779D+04 1.6536D+04 359.54 1.9198D+04 2.0278D+04 1.6509D+04 361.66 1.9299D+04 2.0545D+04 1.6588D+04 363.78 1.9224D+04 2.0585D+04 1.6783D+04 365.90 1.9066D+04 2.0477D+04 1.7045D+04 368.02 1.8841D+04 2.0282D+04 1.7134D+04 370.14 1.8576D+04 2.0041D+04 1.6879D+04 372.26 1.8238D+04 1.9789D+04 1.6120D+04 374.38 1.7676D+04 1.9375D+04 1.4932D+04 376.50 1.6747D+04 1.8611D+04 1.3434D+04 378.62 1.5388D+04 1.7384D+04 1.1774D+04 380.74 1.3664D+04 1.5693D+04 1.0077D+04 1Titrace Sylva Bordovska STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 3 300.18 7.5414D+00 1.2521D+01 2.0447D+01 302.30 7.2102D+00 1.1971D+01 1.9549D+01 304.42 6.0743D+00 1.0085D+01 1.6469D+01 306.54 7.1598D+00 1.1887D+01 1.9412D+01 308.66 7.5018D+00 1.2455D+01 2.0340D+01 310.78 7.4058D+00 1.2296D+01 2.0079D+01 312.90 7.1499D+00 1.1871D+01 1.9385D+01 315.02 5.5525D+00 9.2187D+00 1.5054D+01 317.14 6.6202D+00 1.0991D+01 1.7949D+01 319.26 5.4585D+00 9.0627D+00 1.4800D+01 321.38 8.2066D+00 1.3625D+01 2.2250D+01 323.50 7.7389D+00 1.2849D+01 2.0982D+01 325.62 7.5211D+00 1.2487D+01 2.0392D+01 327.74 6.9477D+00 1.1535D+01 1.8837D+01 329.86 5.8030D+00 9.6346D+00 1.5734D+01 331.98 7.5204D+00 1.2486D+01 2.0390D+01 334.10 9.0648D+00 1.5050D+01 2.4577D+01 336.22 1.1121D+01 1.8464D+01 3.0152D+01 338.34 1.0912D+01 1.8118D+01 2.9587D+01 340.46 7.2972D+00 1.2115D+01 1.9785D+01 342.58 9.1047D+00 1.5116D+01 2.4685D+01 344.70 1.3579D+01 2.2545D+01 3.6816D+01 346.82 1.0686D+01 1.7742D+01 2.8974D+01 348.94 1.0959D+01 1.8194D+01 2.9712D+01 351.06 1.1502D+01 1.9096D+01 3.1185D+01 353.18 1.1497D+01 1.9089D+01 3.1172D+01 355.30 1.0548D+01 1.7512D+01 2.8598D+01 357.42 9.2204D+00 1.5308D+01 2.4999D+01 359.54 8.7188D+00 1.4476D+01 2.3639D+01 361.66 8.4841D+00 1.4086D+01 2.3003D+01 363.78 8.8500D+00 1.4693D+01 2.3995D+01 365.90 9.8319D+00 1.6324D+01 2.6657D+01 368.02 8.2684D+00 1.3728D+01 2.2418D+01 370.14 7.7017D+00 1.2787D+01 2.0881D+01 372.26 7.6980D+00 1.2781D+01 2.0871D+01 374.38 8.9447D+00 1.4851D+01 2.4252D+01 376.50 1.1792D+01 1.9577D+01 3.1970D+01 378.62 1.3154D+01 2.1839D+01 3.5663D+01 380.74 1.4459D+01 2.4006D+01 3.9202D+01 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 7eth CHARACTER 1 IS USED TO REPRESENT THE SPECIES 7eth(1)H(1) CHARACTER 2 IS USED TO REPRESENT THE SPECIES 7eth(1)H(2) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 300.18 * 1 L S * 9.3597D-04 302.30 * 1 L S * 4.6996D-05 304.42 * 1 L S * 1.1403D-04 306.54 * 1 L S *-1.2602D-04 308.66 * 1 L S * 6.1342D-04 310.78 * 1 L+ S + + + + + + + + * 5.5971D-04 312.90 * 1 L S * 1.3032D-04 315.02 * 1 L S *-3.9709D-04 317.14 * 1 L S * 2.1435D-04 319.26 * 1 L S *-1.5552D-04 321.38 * 1 L S *-4.4929D-04 323.50 * 1 L S *-5.8739D-04 325.62 * 1 L TE *-2.9650D-04 327.74 * 1 L S *-5.9553D-04 329.86 * 1 L S * 9.1986D-05 331.98 * +1 L + S + + + + + + + *-4.5190D-04 334.10 * 1 L S *-1.1553D-03 336.22 * 1 L S *-1.5594D-03 338.34 * 1 L S *-1.7507D-03 340.46 * 1 L S *-4.6042D-04 342.58 * 1 L S *-1.1363D-03 344.70 * 1 L S *-1.8218D-03 346.82 * 1 L S *-1.2394D-03 348.94 * 1 L S *-2.2358D-03 351.06 * 1 L S *-2.5053D-03 353.18 * + 1+ L + + S + + + + + *-1.9264D-03 355.30 * 1 L S *-1.8019D-03 357.42 * 1 L TE *-1.2627D-03 359.54 * 1 L S *-7.9982D-04 361.66 * 1 L S *-6.7062D-04 363.78 * 1 L S *-9.2673D-04 365.90 * 1 L S *-1.3797D-03 368.02 * 1 L TE *-1.1386D-03 370.14 * 1 L S *-1.2497D-03 372.26 * 1 L S *-6.5774D-04 374.38 * + 1+ L + + S + + + + + * 4.4568D-04 376.50 * 1 L S * 1.3959D-03 378.62 * 1 L S * 2.2293D-03 380.74 * 1 L S * 2.4305D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 1.2327D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 300.180 0.000 0.000 60.645 0.000 39.355 0.000 302.300 0.000 0.000 61.064 0.000 38.936 0.000 304.420 0.000 0.000 61.392 0.000 38.608 0.000 306.540 0.000 0.000 61.430 0.000 38.570 0.000 308.660 0.000 0.000 61.307 0.000 38.693 0.000 310.780 0.000 0.000 61.121 0.000 38.879 0.000 312.900 0.000 0.000 60.993 0.000 39.007 0.000 315.020 0.000 0.000 60.902 0.000 39.098 0.000 317.140 0.000 0.000 60.856 0.000 39.144 0.000 319.260 0.000 0.000 60.506 0.000 39.494 0.000 321.380 0.000 0.000 60.389 0.000 39.611 0.000 323.500 0.000 0.000 60.199 0.000 39.801 0.000 325.620 0.000 0.000 60.030 0.000 39.970 0.000 327.740 0.000 0.000 59.978 0.000 40.022 0.000 329.860 0.000 0.000 60.087 0.000 39.913 0.000 331.980 0.000 0.000 60.018 0.000 39.982 0.000 334.100 0.000 0.000 59.914 0.000 40.086 0.000 336.220 0.000 0.000 59.591 0.000 40.408 0.000 338.340 0.000 0.000 59.328 0.000 40.672 0.000 340.460 0.000 0.000 58.982 0.000 41.018 0.000 342.580 0.000 0.000 58.935 0.000 41.065 0.000 344.700 0.000 0.000 59.110 0.000 40.890 0.000 346.820 0.000 0.000 59.446 0.000 40.554 0.000 348.940 0.000 0.000 59.597 0.000 40.403 0.000 351.060 0.000 0.000 59.424 0.000 40.576 0.000 353.180 0.000 0.000 58.937 0.000 41.063 0.000 355.300 0.000 0.000 58.162 0.000 41.838 0.000 357.420 0.000 0.000 57.482 0.000 42.518 0.000 359.540 0.000 0.000 57.041 0.000 42.959 0.000 361.660 0.000 0.000 57.029 0.000 42.971 0.000 363.780 0.000 0.000 57.410 0.000 42.590 0.000 365.900 0.000 0.000 57.989 0.000 42.011 0.000 368.020 0.000 0.000 58.404 0.000 41.596 0.000 370.140 0.000 0.000 58.385 0.000 41.615 0.000 372.260 0.000 0.000 57.712 0.000 42.288 0.000 374.380 0.000 0.000 56.603 0.000 43.397 0.000 376.500 0.000 0.000 55.329 0.000 44.671 0.000 378.620 0.000 0.000 54.158 0.000 45.842 0.000 380.740 0.000 0.000 53.244 0.000 46.756 0.000 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 300.18 * * S * 1.5594D-04 302.30 * * S * 6.1999D-04 304.42 * * S * 7.5165D-04 306.54 * * S * 9.7365D-04 308.66 * 1L S * 5.7479D-05 310.78 * 1L + S + + + + + + + + * 6.1973D-04 312.90 * * S * 7.5665D-05 315.02 * * S * 9.3686D-04 317.14 * 1L S * 6.7227D-04 319.26 * * S * 4.4266D-04 321.38 * * S * 1.1907D-03 323.50 * * S * 6.9518D-04 325.62 * * ET * 1.0001D-03 327.74 * * S * 6.7528D-04 329.86 * * S * 4.1896D-04 331.98 * + * + S + + + + + + + * 5.9232D-04 334.10 * * S * 1.3063D-03 336.22 * * S * 1.5833D-03 338.34 * * S * 1.8216D-03 340.46 * L1 S * 5.3215D-04 342.58 * L1 S * 9.5890D-04 344.70 * L1 S * 7.7542D-04 346.82 * * S * 1.5681D-03 348.94 * * S * 1.3063D-03 351.06 * * S * 1.6536D-03 353.18 * + + L1 + + S + + + + + * 1.0498D-03 355.30 * L 1 S * 1.1677D-03 357.42 * L 1 S * 1.1897D-03 359.54 * L 1 ET * 1.0124D-03 361.66 * L 1 S * 7.8449D-04 363.78 * L 1 S * 9.0564D-04 365.90 * L 1 S * 1.0775D-03 368.02 * L 1 S * 1.0085D-03 370.14 * L 1 S * 1.2982D-03 372.26 * L 1 S * 8.4372D-04 374.38 * + +L 1 + + S + + + + + * 8.0027D-04 376.50 * L 1 S * 2.3253D-04 378.62 * L 1 S *-3.7339D-04 380.74 * L 1 S *-5.2615D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 9.8621D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 300.180 0.000 0.000 50.506 0.000 49.494 0.000 302.300 0.000 0.000 50.946 0.000 49.054 0.000 304.420 0.000 0.000 51.291 0.000 48.709 0.000 306.540 0.000 0.000 51.331 0.000 48.669 0.000 308.660 0.000 0.000 51.202 0.000 48.798 0.000 310.780 0.000 0.000 51.006 0.000 48.994 0.000 312.900 0.000 0.000 50.872 0.000 49.128 0.000 315.020 0.000 0.000 50.775 0.000 49.225 0.000 317.140 0.000 0.000 50.727 0.000 49.273 0.000 319.260 0.000 0.000 50.361 0.000 49.639 0.000 321.380 0.000 0.000 50.238 0.000 49.762 0.000 323.500 0.000 0.000 50.040 0.000 49.960 0.000 325.620 0.000 0.000 49.863 0.000 50.137 0.000 327.740 0.000 0.000 49.809 0.000 50.191 0.000 329.860 0.000 0.000 49.923 0.000 50.077 0.000 331.980 0.000 0.000 49.851 0.000 50.149 0.000 334.100 0.000 0.000 49.743 0.000 50.257 0.000 336.220 0.000 0.000 49.408 0.000 50.592 0.000 338.340 0.000 0.000 49.134 0.000 50.866 0.000 340.460 0.000 0.000 48.777 0.000 51.223 0.000 342.580 0.000 0.000 48.729 0.000 51.271 0.000 344.700 0.000 0.000 48.909 0.000 51.091 0.000 346.820 0.000 0.000 49.257 0.000 50.743 0.000 348.940 0.000 0.000 49.414 0.000 50.586 0.000 351.060 0.000 0.000 49.234 0.000 50.766 0.000 353.180 0.000 0.000 48.730 0.000 51.270 0.000 355.300 0.000 0.000 47.933 0.000 52.067 0.000 357.420 0.000 0.000 47.237 0.000 52.763 0.000 359.540 0.000 0.000 46.789 0.000 53.211 0.000 361.660 0.000 0.000 46.776 0.000 53.224 0.000 363.780 0.000 0.000 47.164 0.000 52.836 0.000 365.900 0.000 0.000 47.756 0.000 52.244 0.000 368.020 0.000 0.000 48.181 0.000 51.819 0.000 370.140 0.000 0.000 48.162 0.000 51.838 0.000 372.260 0.000 0.000 47.472 0.000 52.528 0.000 374.380 0.000 0.000 46.345 0.000 53.655 0.000 376.500 0.000 0.000 45.062 0.000 54.938 0.000 378.620 0.000 0.000 43.894 0.000 56.106 0.000 380.740 0.000 0.000 42.991 0.000 57.009 0.000 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 300.18 * L 1 S *-1.5530D-03 302.30 * L 1 S *-8.2008D-04 304.42 * L 1 S *-1.0777D-03 306.54 * L 1 S *-9.9791D-04 308.66 * L 1 S *-9.6399D-04 310.78 * L 1+ S + + + + + + + + *-1.5681D-03 312.90 * L 1 S *-2.8182D-04 315.02 * L 1 S *-5.5799D-04 317.14 * L 1 S *-1.1291D-03 319.26 * L 1 S *-3.1009D-04 321.38 * L 1 S *-7.8964D-04 323.50 * L 1 S * 1.2767D-05 325.62 * L 1 S *-7.8224D-04 327.74 * L 1 S * 4.8264D-05 329.86 * L 1 S *-6.4274D-04 331.98 * +L 1 + S + + + + + + + *-6.1294D-05 334.10 * L 1 S * 9.7680D-05 336.22 * L 1 ET * 3.5152D-04 338.34 * L 1 S * 3.4025D-04 340.46 * L 1 S * 2.4796D-05 342.58 * L 1 S * 4.9172D-04 344.70 * L 1 S * 1.7128D-03 346.82 * L 1 S *-9.8043D-05 348.94 * L 1 S * 1.6723D-03 351.06 * L 1 ET * 1.6441D-03 353.18 * + L+ 1+ + S + + + + + * 1.5320D-03 355.30 * L 1 S * 1.2081D-03 357.42 * L 1 S * 3.9510D-04 359.54 * L 1 S *-6.4265D-05 361.66 * L 1 S * 2.3754D-05 363.78 * L 1 S * 2.5074D-04 365.90 * L 1 S * 7.0272D-04 368.02 * L 1 S * 4.3515D-04 370.14 * L 1 S * 2.4594D-04 372.26 * L 1 S *-6.5641D-05 374.38 * + L + 1+ + S + + + + + *-1.6220D-03 376.50 * L 1 TE *-2.3178D-03 378.62 * L 1 S *-2.7969D-03 380.74 * L 1 TE *-2.9043D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 1.1627D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 300.180 0.000 0.000 41.606 0.000 58.394 0.000 302.300 0.000 0.000 42.034 0.000 57.966 0.000 304.420 0.000 0.000 42.371 0.000 57.629 0.000 306.540 0.000 0.000 42.411 0.000 57.589 0.000 308.660 0.000 0.000 42.284 0.000 57.716 0.000 310.780 0.000 0.000 42.093 0.000 57.907 0.000 312.900 0.000 0.000 41.962 0.000 58.038 0.000 315.020 0.000 0.000 41.868 0.000 58.132 0.000 317.140 0.000 0.000 41.821 0.000 58.179 0.000 319.260 0.000 0.000 41.465 0.000 58.535 0.000 321.380 0.000 0.000 41.346 0.000 58.654 0.000 323.500 0.000 0.000 41.154 0.000 58.846 0.000 325.620 0.000 0.000 40.983 0.000 59.017 0.000 327.740 0.000 0.000 40.931 0.000 59.069 0.000 329.860 0.000 0.000 41.041 0.000 58.959 0.000 331.980 0.000 0.000 40.971 0.000 59.029 0.000 334.100 0.000 0.000 40.867 0.000 59.133 0.000 336.220 0.000 0.000 40.543 0.000 59.457 0.000 338.340 0.000 0.000 40.279 0.000 59.720 0.000 340.460 0.000 0.000 39.936 0.000 60.064 0.000 342.580 0.000 0.000 39.889 0.000 60.111 0.000 344.700 0.000 0.000 40.063 0.000 59.937 0.000 346.820 0.000 0.000 40.397 0.000 59.603 0.000 348.940 0.000 0.000 40.549 0.000 59.451 0.000 351.060 0.000 0.000 40.375 0.000 59.625 0.000 353.180 0.000 0.000 39.891 0.000 60.109 0.000 355.300 0.000 0.000 39.128 0.000 60.872 0.000 357.420 0.000 0.000 38.466 0.000 61.534 0.000 359.540 0.000 0.000 38.040 0.000 61.960 0.000 361.660 0.000 0.000 38.028 0.000 61.972 0.000 363.780 0.000 0.000 38.396 0.000 61.604 0.000 365.900 0.000 0.000 38.959 0.000 61.041 0.000 368.020 0.000 0.000 39.365 0.000 60.635 0.000 370.140 0.000 0.000 39.346 0.000 60.654 0.000 372.260 0.000 0.000 38.689 0.000 61.311 0.000 374.380 0.000 0.000 37.621 0.000 62.379 0.000 376.500 0.000 0.000 36.415 0.000 63.585 0.000 378.620 0.000 0.000 35.327 0.000 64.673 0.000 380.740 0.000 0.000 34.492 0.000 65.508 0.000 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 300.18 * S *-9.2400D-04 302.30 * S *-1.2731D-03 304.42 * S *-1.2070D-03 306.54 * S *-4.7975D-04 308.66 * S *-7.5583D-05 310.78 * + S + + + + + + + + *-3.1502D-04 312.90 * S *-4.9972D-05 315.02 * S *-5.6236D-04 317.14 * S * 4.6815D-04 319.26 * S *-6.7187D-04 321.38 * S *-1.0671D-03 323.50 * S *-4.9038D-04 325.62 * S * 3.4044D-04 327.74 * S * 1.2964D-04 329.86 * S * 1.7067D-05 331.98 * + + S+ + + + + + + * 1.1474D-03 334.10 * S * 7.6355D-04 336.22 * S *-3.8352D-04 338.34 * S * 5.6806D-04 340.46 * S * 4.3918D-04 342.58 * S * 7.5028D-04 344.70 * S * 2.0256D-03 346.82 * S * 1.2823D-03 348.94 * S * 1.4881D-03 351.06 * *T * 7.8001D-04 353.18 * + + + + + + + + + * 2.1040D-03 355.30 * S * 1.3266D-03 357.42 * S * 1.7096D-03 359.54 * S * 1.3806D-03 361.66 * E* * 1.7342D-03 363.78 * S * 9.2203D-04 365.90 * S * 5.7936D-04 368.02 * S * 5.2234D-04 370.14 * 1S *-1.0547D-04 372.26 * 1S * 2.7586D-04 374.38 * + + + + + + + + + * 7.8948D-04 376.50 * S * 6.1254D-04 378.62 * S * 2.9005D-04 380.74 * *E *-3.1239D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 9.7554D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 300.180 0.000 0.000 0.037 0.000 99.877 0.086 302.300 0.000 0.000 0.038 0.000 99.876 0.086 304.420 0.000 0.000 0.038 0.000 99.876 0.086 306.540 0.000 0.000 0.038 0.000 99.875 0.087 308.660 0.000 0.000 0.038 0.000 99.875 0.087 310.780 0.000 0.000 0.038 0.000 99.876 0.086 312.900 0.000 0.000 0.038 0.000 99.877 0.085 315.020 0.000 0.000 0.037 0.000 99.878 0.085 317.140 0.000 0.000 0.037 0.000 99.878 0.085 319.260 0.000 0.000 0.037 0.000 99.878 0.085 321.380 0.000 0.000 0.037 0.000 99.878 0.085 323.500 0.000 0.000 0.036 0.000 99.878 0.086 325.620 0.000 0.000 0.036 0.000 99.878 0.086 327.740 0.000 0.000 0.036 0.000 99.878 0.086 329.860 0.000 0.000 0.036 0.000 99.878 0.086 331.980 0.000 0.000 0.036 0.000 99.878 0.086 334.100 0.000 0.000 0.036 0.000 99.878 0.086 336.220 0.000 0.000 0.035 0.000 99.878 0.086 338.340 0.000 0.000 0.035 0.000 99.879 0.086 340.460 0.000 0.000 0.035 0.000 99.879 0.087 342.580 0.000 0.000 0.034 0.000 99.879 0.087 344.700 0.000 0.000 0.035 0.000 99.878 0.087 346.820 0.000 0.000 0.035 0.000 99.878 0.087 348.940 0.000 0.000 0.035 0.000 99.877 0.087 351.060 0.000 0.000 0.035 0.000 99.878 0.087 353.180 0.000 0.000 0.034 0.000 99.878 0.087 355.300 0.000 0.000 0.033 0.000 99.879 0.088 357.420 0.000 0.000 0.032 0.000 99.879 0.089 359.540 0.000 0.000 0.032 0.000 99.879 0.089 361.660 0.000 0.000 0.032 0.000 99.878 0.090 363.780 0.000 0.000 0.032 0.000 99.877 0.091 365.900 0.000 0.000 0.033 0.000 99.876 0.091 368.020 0.000 0.000 0.034 0.000 99.875 0.091 370.140 0.000 0.000 0.034 0.000 99.875 0.091 372.260 0.000 0.000 0.033 0.000 99.875 0.092 374.380 0.000 0.000 0.031 0.000 99.876 0.093 376.500 0.000 0.000 0.030 0.000 99.876 0.094 378.620 0.000 0.000 0.028 0.000 99.876 0.096 380.740 0.000 0.000 0.027 0.000 99.875 0.097 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 300.18 * S * 8.7982D-05 302.30 * S * 1.0100D-04 304.42 * S * 2.4594D-04 306.54 * 1S * 2.7060D-04 308.66 * S *-3.7790D-04 310.78 * + S + + + + + + + + *-2.4295D-04 312.90 * 1S * 3.2350D-04 315.02 * S *-6.4161D-05 317.14 * S * 5.1919D-04 319.26 * S *-2.5924D-04 321.38 * 1S * 7.1795D-04 323.50 * S * 7.3080D-04 325.62 * 1S *-3.8525D-04 327.74 * 1S *-7.3482D-05 329.86 * 1S *-1.4550D-05 331.98 * + + 1S+ + + + + + + *-1.6950D-04 334.10 * 1S * 7.0843D-04 336.22 * 1S * 1.2111D-03 338.34 * 1S *-1.2567D-03 340.46 *2 1S *-3.6544D-04 342.58 *2 1S * 3.9978D-04 344.70 *2 1S *-1.0110D-03 346.82 *2 1S *-1.5052D-04 348.94 *2 1S * 3.5333D-04 351.06 *2 1 S * 4.5419D-04 353.18 *2 + + + + 1 + + + + + * 2.1471D-04 355.30 *2 1 S * 1.9228D-04 357.42 *2 1S * 1.0778D-04 359.54 *2 1S * 1.2261D-05 361.66 *2 1 S *-5.5363D-04 363.78 *2 1S * 2.6277D-05 365.90 *2 1 S *-8.4618D-04 368.02 *2 1S *-2.6863D-05 370.14 *2 1 S *-4.6449D-04 372.26 *2 1 S *-5.3464D-04 374.38 *2 + + + + 1+ + + + + *-3.0337D-04 376.50 *2 1S * 1.8542D-04 378.62 *2 1 S * 2.2209D-04 380.74 *2 1 S * 1.3222D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 4.9489D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 300.180 0.000 0.000 0.001 0.000 97.218 2.781 302.300 0.000 0.000 0.001 0.000 97.218 2.781 304.420 0.000 0.000 0.001 0.000 97.225 2.774 306.540 0.000 0.000 0.001 0.000 97.211 2.788 308.660 0.000 0.000 0.001 0.000 97.201 2.798 310.780 0.000 0.000 0.001 0.000 97.216 2.782 312.900 0.000 0.000 0.001 0.000 97.243 2.756 315.020 0.000 0.000 0.001 0.000 97.266 2.733 317.140 0.000 0.000 0.001 0.000 97.270 2.729 319.260 0.000 0.000 0.001 0.000 97.262 2.737 321.380 0.000 0.000 0.001 0.000 97.250 2.749 323.500 0.000 0.000 0.001 0.000 97.242 2.757 325.620 0.000 0.000 0.001 0.000 97.237 2.762 327.740 0.000 0.000 0.001 0.000 97.231 2.768 329.860 0.000 0.000 0.001 0.000 97.225 2.774 331.980 0.000 0.000 0.001 0.000 97.237 2.762 334.100 0.000 0.000 0.001 0.000 97.224 2.775 336.220 0.000 0.000 0.001 0.000 97.213 2.786 338.340 0.000 0.000 0.001 0.000 97.214 2.785 340.460 0.000 0.000 0.001 0.000 97.203 2.796 342.580 0.000 0.000 0.001 0.000 97.201 2.798 344.700 0.000 0.000 0.001 0.000 97.195 2.804 346.820 0.000 0.000 0.001 0.000 97.199 2.800 348.940 0.000 0.000 0.001 0.000 97.191 2.808 351.060 0.000 0.000 0.001 0.000 97.191 2.808 353.180 0.000 0.000 0.001 0.000 97.182 2.817 355.300 0.000 0.000 0.001 0.000 97.167 2.832 357.420 0.000 0.000 0.001 0.000 97.144 2.855 359.540 0.000 0.000 0.001 0.000 97.120 2.879 361.660 0.000 0.000 0.001 0.000 97.098 2.901 363.780 0.000 0.000 0.001 0.000 97.082 2.917 365.900 0.000 0.000 0.001 0.000 97.073 2.926 368.020 0.000 0.000 0.001 0.000 97.067 2.932 370.140 0.000 0.000 0.001 0.000 97.060 2.939 372.260 0.000 0.000 0.001 0.000 97.044 2.955 374.380 0.000 0.000 0.001 0.000 97.015 2.984 376.500 0.000 0.000 0.001 0.000 96.975 3.024 378.620 0.000 0.000 0.001 0.000 96.926 3.073 380.740 0.000 0.000 0.001 0.000 96.877 3.122 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 300.18 *2 1S * 8.8572D-04 302.30 *2 1S * 1.0411D-03 304.42 *2 1S * 6.1331D-05 306.54 *2 1S * 1.0181D-03 308.66 *2 1S * 1.0172D-03 310.78 *2 + 1S + + + + + + + + * 6.2998D-04 312.90 *2 1S * 1.5417D-04 315.02 *2 1S * 3.0920D-04 317.14 *2 1S * 1.9847D-04 319.26 *2 1S * 1.1348D-03 321.38 *2 1 S *-1.9368D-04 323.50 *2 1S *-9.2481D-04 325.62 *2 1 S * 2.7492D-04 327.74 *2 1ET * 1.0676D-03 329.86 *2 1 S *-2.8906D-04 331.98 * 2 + + 1 S+ + + + + + + *-1.0127D-03 334.10 * 2 1 S *-2.0470D-04 336.22 * 2 1 S * 9.1364D-04 338.34 * 2 1 S *-3.7778D-06 340.46 * 2 1 S * 9.3815D-04 342.58 * 2 1 S *-1.1262D-03 344.70 * 2 1 S * 7.2656D-04 346.82 * 2 1 S * 6.9287D-04 348.94 * 2 1 S *-1.6673D-04 351.06 * 2 1 S *-7.6998D-04 353.18 * 2 + + + + 1 + + + + + *-3.8734D-04 355.30 * 2 1 S *-7.7449D-04 357.42 * 2 1 S *-4.2334D-04 359.54 * 2 1 S * 1.4863D-04 361.66 * 2 1 S *-1.2825D-04 363.78 * 2 1 S * 3.0200D-04 365.90 * 2 1 S * 2.0806D-04 368.02 * 2 1 S *-2.1517D-05 370.14 * 2 1 S * 1.7022D-04 372.26 * 2 1 S *-1.2576D-04 374.38 * 2 + + + + 1 + + + + + * 1.6389D-04 376.50 * 2 1 S * 2.4327D-04 378.62 * 2 1 S *-9.2469D-05 380.74 * 2 1 S *-5.1021D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 6.4009D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 300.180 0.000 0.000 0.000 0.000 92.804 7.196 302.300 0.000 0.000 0.000 0.000 92.806 7.194 304.420 0.000 0.000 0.000 0.000 92.821 7.178 306.540 0.000 0.000 0.000 0.000 92.788 7.212 308.660 0.000 0.000 0.000 0.000 92.763 7.237 310.780 0.000 0.000 0.000 0.000 92.801 7.198 312.900 0.000 0.000 0.000 0.000 92.867 7.132 315.020 0.000 0.000 0.000 0.000 92.924 7.076 317.140 0.000 0.000 0.000 0.000 92.933 7.066 319.260 0.000 0.000 0.000 0.000 92.912 7.087 321.380 0.000 0.000 0.000 0.000 92.883 7.116 323.500 0.000 0.000 0.000 0.000 92.865 7.135 325.620 0.000 0.000 0.000 0.000 92.851 7.149 327.740 0.000 0.000 0.000 0.000 92.836 7.163 329.860 0.000 0.000 0.000 0.000 92.823 7.177 331.980 0.000 0.000 0.000 0.000 92.853 7.147 334.100 0.000 0.000 0.000 0.000 92.821 7.179 336.220 0.000 0.000 0.000 0.000 92.792 7.207 338.340 0.000 0.000 0.000 0.000 92.794 7.206 340.460 0.000 0.000 0.000 0.000 92.768 7.232 342.580 0.000 0.000 0.000 0.000 92.763 7.237 344.700 0.000 0.000 0.000 0.000 92.749 7.251 346.820 0.000 0.000 0.000 0.000 92.757 7.242 348.940 0.000 0.000 0.000 0.000 92.739 7.261 351.060 0.000 0.000 0.000 0.000 92.738 7.261 353.180 0.000 0.000 0.000 0.000 92.715 7.285 355.300 0.000 0.000 0.000 0.000 92.680 7.320 357.420 0.000 0.000 0.000 0.000 92.622 7.377 359.540 0.000 0.000 0.000 0.000 92.564 7.436 361.660 0.000 0.000 0.000 0.000 92.510 7.490 363.780 0.000 0.000 0.000 0.000 92.469 7.530 365.900 0.000 0.000 0.000 0.000 92.448 7.551 368.020 0.000 0.000 0.000 0.000 92.432 7.567 370.140 0.000 0.000 0.000 0.000 92.417 7.583 372.260 0.000 0.000 0.000 0.000 92.377 7.623 374.380 0.000 0.000 0.000 0.000 92.305 7.695 376.500 0.000 0.000 0.000 0.000 92.207 7.793 378.620 0.000 0.000 0.000 0.000 92.088 7.912 380.740 0.000 0.000 0.000 0.000 91.967 8.033 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 300.18 *2 1S * 5.8196D-04 302.30 *2 1S * 4.4209D-04 304.42 *2 1S * 6.0696D-04 306.54 *2 1 S *-1.1721D-04 308.66 *2 1 S *-6.4498D-05 310.78 *2 + 1S + + + + + + + + * 2.9407D-04 312.90 *2 1 S * 5.3928D-04 315.02 *2 1S *-3.1649D-04 317.14 *2 1 S * 4.8821D-04 319.26 * 2 1 S * 1.0398D-04 321.38 * 2 1 S * 5.6423D-04 323.50 * 2 1 S * 2.7674D-04 325.62 * 2 1 S * 1.1222D-03 327.74 * 2 1 S * 6.9821D-05 329.86 * 2 1 S *-1.0001D-03 331.98 * 2 + + 1 S+ + + + + + + *-6.0640D-04 334.10 * 2 1 S *-3.7039D-05 336.22 * 2 1 S *-6.1283D-04 338.34 * 2 1 S * 2.8625D-04 340.46 * 2 1 S * 4.3283D-04 342.58 * 2 1 S *-2.0690D-04 344.70 * 2 1 S *-4.9036D-04 346.82 * 2 1 S * 5.1581D-05 348.94 * 2 1 S *-7.8720D-04 351.06 * 2 1 S *-1.2272D-03 353.18 * 2 + + + + 1 + + + + + *-1.0340D-03 355.30 * 2 1 S *-9.8739D-04 357.42 * 2 1 S *-9.4178D-04 359.54 * 2 1 S *-7.6855D-04 361.66 * 2 1 S *-1.0503D-03 363.78 * 2 1 S *-5.0284D-04 365.90 * 2 1 S *-3.6692D-04 368.02 * 2 1 S *-8.7303D-04 370.14 * 2 1 S *-1.0625D-04 372.26 * 2 1 S * 1.3958D-04 374.38 * 2 + + + + 1 + + + + + *-2.2512D-04 376.50 * 2 1 S *-7.0024D-05 378.62 * 2 1 S * 4.0461D-04 380.74 * 2 1 S * 9.7011D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 6.3027D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 300.180 0.000 0.000 0.000 0.000 89.167 10.832 302.300 0.000 0.000 0.000 0.000 89.170 10.829 304.420 0.000 0.000 0.000 0.000 89.193 10.807 306.540 0.000 0.000 0.000 0.000 89.144 10.856 308.660 0.000 0.000 0.000 0.000 89.108 10.892 310.780 0.000 0.000 0.000 0.000 89.164 10.836 312.900 0.000 0.000 0.000 0.000 89.259 10.740 315.020 0.000 0.000 0.000 0.000 89.341 10.658 317.140 0.000 0.000 0.000 0.000 89.355 10.645 319.260 0.000 0.000 0.000 0.000 89.325 10.675 321.380 0.000 0.000 0.000 0.000 89.283 10.717 323.500 0.000 0.000 0.000 0.000 89.256 10.744 325.620 0.000 0.000 0.000 0.000 89.235 10.764 327.740 0.000 0.000 0.000 0.000 89.214 10.785 329.860 0.000 0.000 0.000 0.000 89.195 10.805 331.980 0.000 0.000 0.000 0.000 89.238 10.762 334.100 0.000 0.000 0.000 0.000 89.192 10.808 336.220 0.000 0.000 0.000 0.000 89.151 10.849 338.340 0.000 0.000 0.000 0.000 89.153 10.847 340.460 0.000 0.000 0.000 0.000 89.115 10.885 342.580 0.000 0.000 0.000 0.000 89.108 10.891 344.700 0.000 0.000 0.000 0.000 89.088 10.912 346.820 0.000 0.000 0.000 0.000 89.100 10.899 348.940 0.000 0.000 0.000 0.000 89.074 10.926 351.060 0.000 0.000 0.000 0.000 89.073 10.927 353.180 0.000 0.000 0.000 0.000 89.039 10.961 355.300 0.000 0.000 0.000 0.000 88.988 11.012 357.420 0.000 0.000 0.000 0.000 88.905 11.095 359.540 0.000 0.000 0.000 0.000 88.821 11.179 361.660 0.000 0.000 0.000 0.000 88.743 11.257 363.780 0.000 0.000 0.000 0.000 88.684 11.315 365.900 0.000 0.000 0.000 0.000 88.654 11.345 368.020 0.000 0.000 0.000 0.000 88.631 11.368 370.140 0.000 0.000 0.000 0.000 88.609 11.391 372.260 0.000 0.000 0.000 0.000 88.551 11.449 374.380 0.000 0.000 0.000 0.000 88.448 11.552 376.500 0.000 0.000 0.000 0.000 88.307 11.693 378.620 0.000 0.000 0.000 0.000 88.136 11.864 380.740 0.000 0.000 0.000 0.000 87.962 12.038 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 300.18 * 2 1 S * 3.2768D-04 302.30 * 2 1 S * 4.1580D-04 304.42 * 2 1 S * 8.9252D-04 306.54 * 2 1 S * 1.7992D-04 308.66 * 2 1 S * 5.2053D-04 310.78 * 2 + 1 S + + + + + + + + * 5.7234D-04 312.90 * 2 1 S * 6.3090D-04 315.02 * 2 1 S * 1.7400D-04 317.14 * 2 1 S *-3.9089D-04 319.26 * 2 1 S * 1.7992D-04 321.38 * 2 1 S * 1.9308D-04 323.50 * 2 1 S * 6.1335D-04 325.62 * 2 1 S *-5.4312D-04 327.74 * 2 1 S *-1.6865D-04 329.86 * 2 1 S * 6.5975D-04 331.98 * 2 + + 1 S+ + + + + + + * 2.9362D-04 334.10 * 2 1 S *-4.9392D-04 336.22 * 2 1 S *-4.9617D-04 338.34 * 2 1 S *-3.7309D-04 340.46 * 2 1 S * 9.0354D-05 342.58 * 2 1 S *-1.0069D-03 344.70 * 2 1 S *-5.9024D-04 346.82 * 2 1 TE *-1.8808D-03 348.94 * 2 1 S *-8.0504D-04 351.06 * 2 1 S *-3.6379D-04 353.18 * 2 + + + + 1 + + + + + *-6.9504D-04 355.30 * 2 1 S *-4.5279D-04 357.42 * 2 1 S *-4.6721D-04 359.54 * 2 1 S *-1.0772D-03 361.66 * 2 1 S *-4.2990D-04 363.78 * 2 1 S *-1.1515D-03 365.90 * 2 1 S *-3.4151D-04 368.02 * 2 1 S *-6.2354D-04 370.14 * 2 1 S *-5.0857D-04 372.26 * 2 1 S *-4.7479D-04 374.38 * 2 + + + + 1 +S + + + + *-3.7384D-04 376.50 * 2 1 S *-6.4605D-04 378.62 * 2 1 S * 1.1468D-04 380.74 * 2 1 S * 3.7558D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 6.4043D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 300.180 0.000 0.000 0.000 0.000 85.836 14.164 302.300 0.000 0.000 0.000 0.000 85.840 14.160 304.420 0.000 0.000 0.000 0.000 85.868 14.132 306.540 0.000 0.000 0.000 0.000 85.807 14.193 308.660 0.000 0.000 0.000 0.000 85.761 14.239 310.780 0.000 0.000 0.000 0.000 85.831 14.169 312.900 0.000 0.000 0.000 0.000 85.952 14.048 315.020 0.000 0.000 0.000 0.000 86.055 13.945 317.140 0.000 0.000 0.000 0.000 86.072 13.928 319.260 0.000 0.000 0.000 0.000 86.034 13.966 321.380 0.000 0.000 0.000 0.000 85.981 14.019 323.500 0.000 0.000 0.000 0.000 85.947 14.052 325.620 0.000 0.000 0.000 0.000 85.921 14.078 327.740 0.000 0.000 0.000 0.000 85.895 14.105 329.860 0.000 0.000 0.000 0.000 85.871 14.129 331.980 0.000 0.000 0.000 0.000 85.925 14.075 334.100 0.000 0.000 0.000 0.000 85.866 14.133 336.220 0.000 0.000 0.000 0.000 85.815 14.185 338.340 0.000 0.000 0.000 0.000 85.818 14.182 340.460 0.000 0.000 0.000 0.000 85.770 14.230 342.580 0.000 0.000 0.000 0.000 85.762 14.238 344.700 0.000 0.000 0.000 0.000 85.736 14.264 346.820 0.000 0.000 0.000 0.000 85.751 14.248 348.940 0.000 0.000 0.000 0.000 85.718 14.282 351.060 0.000 0.000 0.000 0.000 85.717 14.283 353.180 0.000 0.000 0.000 0.000 85.674 14.326 355.300 0.000 0.000 0.000 0.000 85.610 14.390 357.420 0.000 0.000 0.000 0.000 85.506 14.494 359.540 0.000 0.000 0.000 0.000 85.400 14.600 361.660 0.000 0.000 0.000 0.000 85.303 14.697 363.780 0.000 0.000 0.000 0.000 85.229 14.771 365.900 0.000 0.000 0.000 0.000 85.191 14.809 368.020 0.000 0.000 0.000 0.000 85.162 14.837 370.140 0.000 0.000 0.000 0.000 85.134 14.866 372.260 0.000 0.000 0.000 0.000 85.062 14.938 374.380 0.000 0.000 0.000 0.000 84.933 15.067 376.500 0.000 0.000 0.000 0.000 84.756 15.244 378.620 0.000 0.000 0.000 0.000 84.542 15.458 380.740 0.000 0.000 0.000 0.000 84.325 15.675 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 300.18 * 2 1 S * 4.3528D-04 302.30 * 2 1 S * 1.7231D-04 304.42 * 2 1 S * 4.2461D-05 306.54 * 2 1 S *-4.2987D-04 308.66 * 2 1 S * 4.2065D-04 310.78 * 2 + 1 S + + + + + + + + *-1.3778D-04 312.90 * 2 1 S *-1.5226D-04 315.02 * 2 1 S * 3.4036D-04 317.14 * 2 1 S *-5.7590D-04 319.26 * 2 1 S * 1.2427D-04 321.38 * 2 1 S *-2.9641D-04 323.50 * 2 1 S *-9.9447D-05 325.62 * 2 1 S *-5.1381D-04 327.74 * 2 1 S *-7.4530D-04 329.86 * 2 1 S * 6.2252D-04 331.98 * 2 + + 1 S+ + + + + + + * 9.1565D-04 334.10 * 2 1 S *-1.3719D-03 336.22 * 2 1 S * 4.4853D-04 338.34 * 2 1 S *-9.3578D-05 340.46 * 2 1 S *-6.6438D-04 342.58 * 2 1 S * 3.0999D-04 344.70 * 2 1 S *-1.1425D-03 346.82 * 2 1 TE *-1.4809D-03 348.94 * 2 1 S *-3.5962D-04 351.06 * 2 1 S *-8.3458D-04 353.18 * 2+ + + + + + + + + *-1.0376D-03 355.30 * 2 1 S *-1.2963D-03 357.42 * 2 1 S *-1.0822D-03 359.54 * 2 1 S *-6.9974D-04 361.66 * 2 1 S *-7.7405D-04 363.78 * 2 1 S *-2.6227D-04 365.90 * 2 1 S *-1.8722D-04 368.02 * 2 1 S *-4.6017D-04 370.14 * 2 1 S * 9.7801D-05 372.26 * 2 1 S *-3.0944D-04 374.38 * + + + + +S + + + + *-7.4971D-04 376.50 * 2 1 S *-3.3526D-04 378.62 * 2 1 TE *-6.0951D-04 380.74 * 2 1 S * 2.3147D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 6.7227D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 300.180 0.000 0.000 0.000 0.000 80.742 19.258 302.300 0.000 0.000 0.000 0.000 80.747 19.253 304.420 0.000 0.000 0.000 0.000 80.783 19.217 306.540 0.000 0.000 0.000 0.000 80.704 19.296 308.660 0.000 0.000 0.000 0.000 80.646 19.354 310.780 0.000 0.000 0.000 0.000 80.736 19.264 312.900 0.000 0.000 0.000 0.000 80.890 19.110 315.020 0.000 0.000 0.000 0.000 81.022 18.978 317.140 0.000 0.000 0.000 0.000 81.044 18.956 319.260 0.000 0.000 0.000 0.000 80.995 19.005 321.380 0.000 0.000 0.000 0.000 80.927 19.073 323.500 0.000 0.000 0.000 0.000 80.885 19.115 325.620 0.000 0.000 0.000 0.000 80.851 19.149 327.740 0.000 0.000 0.000 0.000 80.818 19.182 329.860 0.000 0.000 0.000 0.000 80.787 19.213 331.980 0.000 0.000 0.000 0.000 80.856 19.144 334.100 0.000 0.000 0.000 0.000 80.781 19.219 336.220 0.000 0.000 0.000 0.000 80.715 19.285 338.340 0.000 0.000 0.000 0.000 80.719 19.281 340.460 0.000 0.000 0.000 0.000 80.658 19.342 342.580 0.000 0.000 0.000 0.000 80.647 19.353 344.700 0.000 0.000 0.000 0.000 80.614 19.386 346.820 0.000 0.000 0.000 0.000 80.634 19.366 348.940 0.000 0.000 0.000 0.000 80.591 19.409 351.060 0.000 0.000 0.000 0.000 80.589 19.411 353.180 0.000 0.000 0.000 0.000 80.535 19.465 355.300 0.000 0.000 0.000 0.000 80.453 19.546 357.420 0.000 0.000 0.000 0.000 80.321 19.679 359.540 0.000 0.000 0.000 0.000 80.186 19.814 361.660 0.000 0.000 0.000 0.000 80.061 19.939 363.780 0.000 0.000 0.000 0.000 79.967 20.033 365.900 0.000 0.000 0.000 0.000 79.919 20.080 368.020 0.000 0.000 0.000 0.000 79.883 20.117 370.140 0.000 0.000 0.000 0.000 79.847 20.153 372.260 0.000 0.000 0.000 0.000 79.755 20.245 374.380 0.000 0.000 0.000 0.000 79.591 20.409 376.500 0.000 0.000 0.000 0.000 79.367 20.633 378.620 0.000 0.000 0.000 0.000 79.096 20.904 380.740 0.000 0.000 0.000 0.000 78.822 21.178 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 300.18 * 2 1 S *-2.8556D-04 302.30 * 2 1 S *-8.9221D-05 304.42 * 2 1 S * 9.0308D-06 306.54 * 2 1 S *-5.5498D-04 308.66 * 2 1 S * 5.8713D-07 310.78 * 2 + 1 S + + + + + + + + *-3.2642D-04 312.90 * 2 1 S *-4.6223D-04 315.02 * 2 1 S *-2.1668D-04 317.14 * 2 1 S *-5.6178D-04 319.26 * 2 1 S * 2.1510D-04 321.38 * 2 1 S * 4.4459D-04 323.50 * 2 1 S *-9.5795D-05 325.62 * 2 1 S *-5.6499D-04 327.74 * 2 1 S *-5.8310D-04 329.86 * 2 1 S * 1.0195D-04 331.98 * 2 + + 1 S+ + + + + + + *-1.0178D-03 334.10 * 2 1 S *-1.5925D-04 336.22 * 2 1 S *-3.3930D-04 338.34 * 2 1 S *-8.5409D-04 340.46 * 2 1 S *-1.0239D-03 342.58 * 2 1 S * 2.2153D-04 344.70 * 2 1 S *-1.6941D-03 346.82 * 2 1 TE *-3.0619D-04 348.94 * 2 1 TE *-6.1738D-04 351.06 * 2 1 S * 3.9604D-05 353.18 * +2 + + 1+ + + + + + *-1.0786D-03 355.30 * 2 1 S *-5.2387D-04 357.42 * 2 1 S *-5.9704D-04 359.54 * 2 1 S *-8.7815D-04 361.66 * 2 1 S *-4.2031D-04 363.78 * 2 1 S *-3.6435D-04 365.90 * 2 1 S *-7.1842D-04 368.02 * 2 1 S *-3.2532D-04 370.14 * 2 1 S *-9.2823D-04 372.26 * 2 1 TE *-7.9406D-04 374.38 * + 2 + + 1+ +S + + + + *-4.5395D-04 376.50 * 2 1 TE *-1.4036D-03 378.62 * 2 1 S *-7.5493D-04 380.74 * 2 1 S *-4.2839D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 6.6315D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 300.180 0.000 0.000 0.000 0.000 77.953 22.047 302.300 0.000 0.000 0.000 0.000 77.958 22.042 304.420 0.000 0.000 0.000 0.000 77.999 22.001 306.540 0.000 0.000 0.000 0.000 77.912 22.088 308.660 0.000 0.000 0.000 0.000 77.847 22.153 310.780 0.000 0.000 0.000 0.000 77.947 22.053 312.900 0.000 0.000 0.000 0.000 78.117 21.883 315.020 0.000 0.000 0.000 0.000 78.263 21.737 317.140 0.000 0.000 0.000 0.000 78.287 21.712 319.260 0.000 0.000 0.000 0.000 78.233 21.767 321.380 0.000 0.000 0.000 0.000 78.158 21.842 323.500 0.000 0.000 0.000 0.000 78.111 21.889 325.620 0.000 0.000 0.000 0.000 78.074 21.926 327.740 0.000 0.000 0.000 0.000 78.037 21.963 329.860 0.000 0.000 0.000 0.000 78.003 21.997 331.980 0.000 0.000 0.000 0.000 78.079 21.921 334.100 0.000 0.000 0.000 0.000 77.996 22.004 336.220 0.000 0.000 0.000 0.000 77.923 22.076 338.340 0.000 0.000 0.000 0.000 77.927 22.073 340.460 0.000 0.000 0.000 0.000 77.860 22.140 342.580 0.000 0.000 0.000 0.000 77.848 22.152 344.700 0.000 0.000 0.000 0.000 77.812 22.188 346.820 0.000 0.000 0.000 0.000 77.834 22.166 348.940 0.000 0.000 0.000 0.000 77.786 22.214 351.060 0.000 0.000 0.000 0.000 77.784 22.216 353.180 0.000 0.000 0.000 0.000 77.725 22.275 355.300 0.000 0.000 0.000 0.000 77.635 22.365 357.420 0.000 0.000 0.000 0.000 77.488 22.512 359.540 0.000 0.000 0.000 0.000 77.339 22.661 361.660 0.000 0.000 0.000 0.000 77.202 22.798 363.780 0.000 0.000 0.000 0.000 77.098 22.902 365.900 0.000 0.000 0.000 0.000 77.045 22.954 368.020 0.000 0.000 0.000 0.000 77.005 22.995 370.140 0.000 0.000 0.000 0.000 76.965 23.035 372.260 0.000 0.000 0.000 0.000 76.864 23.136 374.380 0.000 0.000 0.000 0.000 76.684 23.316 376.500 0.000 0.000 0.000 0.000 76.437 23.563 378.620 0.000 0.000 0.000 0.000 76.139 23.861 380.740 0.000 0.000 0.000 0.000 75.838 24.162 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 300.18 * 2 1 S *-5.8401D-04 302.30 * 2 1 S *-2.4354D-04 304.42 * 2 1 S *-2.0936D-04 306.54 * 2 1 S * 4.8167D-04 308.66 * 2 1 S *-6.9039D-04 310.78 * 2 +1 ET + + + + + + + + * 5.7035D-04 312.90 * 2 1 S *-3.9825D-05 315.02 * 2 1 S * 2.5978D-04 317.14 * 2 1 S *-1.5635D-04 319.26 * 2 1 S *-9.0325D-05 321.38 * 2 1 S * 8.7184D-04 323.50 * 2 1 S * 1.6870D-04 325.62 * 2 1 S *-2.6523D-05 327.74 * 2 1 S * 3.4726D-05 329.86 * 2 1 S * 1.7576D-04 331.98 * 2 + +1 S+ + + + + + + * 6.0512D-05 334.10 * 2 1 S * 1.7511D-04 336.22 * 2 1 S * 4.7896D-04 338.34 * 2 1 S * 1.2063D-03 340.46 * 2 1 S *-5.7425D-05 342.58 * 2 1 S *-8.9828D-04 344.70 * 2 1 S * 4.2444D-04 346.82 * 2 1 S * 2.7898D-05 348.94 * 2 1 S *-2.7046D-04 351.06 * 2 1 S * 3.3687D-04 353.18 * + 2 + + 1 + + + + + + *-1.9577D-04 355.30 * 2 1 S * 4.5566D-04 357.42 * 2 1 S *-3.9593D-04 359.54 * 2 1 S * 3.6921D-05 361.66 * 2 1 ET * 6.8148D-04 363.78 * 2 1 S *-3.0905D-04 365.90 * 2 1 S * 7.2674D-04 368.02 * 2 1 S * 9.0174D-04 370.14 * 2 1 S * 8.8441D-04 372.26 * 2 1 S * 6.3316D-04 374.38 * + 2 + + 1 + +S + + + + * 3.9052D-04 376.50 * 2 1 S * 1.0751D-03 378.62 * 2 1 S * 1.1810D-03 380.74 * 2 1 S * 1.8555D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 6.3528D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 300.180 0.000 0.000 0.000 0.000 71.595 28.405 302.300 0.000 0.000 0.000 0.000 71.601 28.399 304.420 0.000 0.000 0.000 0.000 71.649 28.351 306.540 0.000 0.000 0.000 0.000 71.546 28.454 308.660 0.000 0.000 0.000 0.000 71.470 28.530 310.780 0.000 0.000 0.000 0.000 71.587 28.413 312.900 0.000 0.000 0.000 0.000 71.789 28.211 315.020 0.000 0.000 0.000 0.000 71.962 28.038 317.140 0.000 0.000 0.000 0.000 71.991 28.009 319.260 0.000 0.000 0.000 0.000 71.927 28.073 321.380 0.000 0.000 0.000 0.000 71.838 28.162 323.500 0.000 0.000 0.000 0.000 71.782 28.218 325.620 0.000 0.000 0.000 0.000 71.738 28.262 327.740 0.000 0.000 0.000 0.000 71.694 28.306 329.860 0.000 0.000 0.000 0.000 71.653 28.347 331.980 0.000 0.000 0.000 0.000 71.744 28.256 334.100 0.000 0.000 0.000 0.000 71.646 28.354 336.220 0.000 0.000 0.000 0.000 71.560 28.440 338.340 0.000 0.000 0.000 0.000 71.565 28.435 340.460 0.000 0.000 0.000 0.000 71.485 28.515 342.580 0.000 0.000 0.000 0.000 71.471 28.529 344.700 0.000 0.000 0.000 0.000 71.428 28.572 346.820 0.000 0.000 0.000 0.000 71.454 28.546 348.940 0.000 0.000 0.000 0.000 71.398 28.602 351.060 0.000 0.000 0.000 0.000 71.395 28.605 353.180 0.000 0.000 0.000 0.000 71.325 28.675 355.300 0.000 0.000 0.000 0.000 71.218 28.782 357.420 0.000 0.000 0.000 0.000 71.045 28.955 359.540 0.000 0.000 0.000 0.000 70.870 29.130 361.660 0.000 0.000 0.000 0.000 70.708 29.292 363.780 0.000 0.000 0.000 0.000 70.587 29.413 365.900 0.000 0.000 0.000 0.000 70.524 29.475 368.020 0.000 0.000 0.000 0.000 70.477 29.523 370.140 0.000 0.000 0.000 0.000 70.430 29.570 372.260 0.000 0.000 0.000 0.000 70.312 29.688 374.380 0.000 0.000 0.000 0.000 70.100 29.900 376.500 0.000 0.000 0.000 0.000 69.811 30.189 378.620 0.000 0.000 0.000 0.000 69.463 30.537 380.740 0.000 0.000 0.000 0.000 69.111 30.889 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 300.18 * 2 1 S * 6.3816D-04 302.30 * 2 1 S * 5.0675D-04 304.42 * 2 1 S * 3.1357D-04 306.54 * 2 1 S *-9.4948D-05 308.66 * 2 1 S * 4.1715D-04 310.78 * 2 1+ S + + + + + + + + * 9.1633D-05 312.90 * 2 1 S *-2.6686D-04 315.02 * 2 1 S * 3.7226D-04 317.14 * 2 1 S * 5.4601D-04 319.26 * 2 1 S *-1.7331D-04 321.38 * 2 1 S *-1.3821D-03 323.50 * 2 1 S * 2.3709D-04 325.62 * 2 1 S * 9.5909D-04 327.74 * 2 1 S *-1.2322D-04 329.86 * 2 1 S * 6.5816D-04 331.98 * +2 1 + S+ + + + + + + * 6.5244D-04 334.10 * 2 1 S *-5.8676D-04 336.22 * 2 1 S *-6.7438D-04 338.34 * 2 1 S * 8.3008D-04 340.46 * 2 1 S *-1.5566D-05 342.58 * 2 1 S * 1.7289D-03 344.70 * 2 1 S * 1.2821D-04 346.82 * 2 1 S * 1.2146D-03 348.94 * 2 1 S *-7.0319D-04 351.06 * 2 1 S * 1.5065D-04 353.18 * + 2+ +1 + + + + + + * 2.3228D-05 355.30 * 2 1 S * 6.5324D-04 357.42 * 2 1 S * 7.4594D-04 359.54 * 2 1 S * 7.6654D-04 361.66 * 2 1 S * 9.6819D-04 363.78 * 2 1 S * 9.2850D-04 365.90 * 2 1 S * 1.0936D-03 368.02 * 2 1 S * 6.1704D-04 370.14 * 2 1 S * 9.1892D-04 372.26 * 2 1 S * 1.3849D-03 374.38 * + + +1 + + S + + + + * 1.2763D-03 376.50 * 2 1 S * 1.0336D-03 378.62 * 2 1 ET * 9.8214D-04 380.74 * 2 1 S * 3.0969D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 7.9196D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 300.180 0.000 0.000 0.000 0.000 61.939 38.061 302.300 0.000 0.000 0.000 0.000 61.946 38.054 304.420 0.000 0.000 0.000 0.000 62.002 37.998 306.540 0.000 0.000 0.000 0.000 61.882 38.118 308.660 0.000 0.000 0.000 0.000 61.794 38.206 310.780 0.000 0.000 0.000 0.000 61.930 38.070 312.900 0.000 0.000 0.000 0.000 62.164 37.836 315.020 0.000 0.000 0.000 0.000 62.366 37.634 317.140 0.000 0.000 0.000 0.000 62.399 37.601 319.260 0.000 0.000 0.000 0.000 62.325 37.675 321.380 0.000 0.000 0.000 0.000 62.221 37.779 323.500 0.000 0.000 0.000 0.000 62.156 37.844 325.620 0.000 0.000 0.000 0.000 62.105 37.895 327.740 0.000 0.000 0.000 0.000 62.054 37.946 329.860 0.000 0.000 0.000 0.000 62.007 37.993 331.980 0.000 0.000 0.000 0.000 62.112 37.888 334.100 0.000 0.000 0.000 0.000 61.998 38.002 336.220 0.000 0.000 0.000 0.000 61.899 38.101 338.340 0.000 0.000 0.000 0.000 61.904 38.096 340.460 0.000 0.000 0.000 0.000 61.811 38.189 342.580 0.000 0.000 0.000 0.000 61.795 38.205 344.700 0.000 0.000 0.000 0.000 61.745 38.255 346.820 0.000 0.000 0.000 0.000 61.775 38.225 348.940 0.000 0.000 0.000 0.000 61.711 38.289 351.060 0.000 0.000 0.000 0.000 61.708 38.292 353.180 0.000 0.000 0.000 0.000 61.627 38.373 355.300 0.000 0.000 0.000 0.000 61.503 38.497 357.420 0.000 0.000 0.000 0.000 61.304 38.696 359.540 0.000 0.000 0.000 0.000 61.101 38.899 361.660 0.000 0.000 0.000 0.000 60.916 39.084 363.780 0.000 0.000 0.000 0.000 60.776 39.224 365.900 0.000 0.000 0.000 0.000 60.705 39.295 368.020 0.000 0.000 0.000 0.000 60.650 39.350 370.140 0.000 0.000 0.000 0.000 60.597 39.403 372.260 0.000 0.000 0.000 0.000 60.461 39.539 374.380 0.000 0.000 0.000 0.000 60.218 39.782 376.500 0.000 0.000 0.000 0.000 59.888 40.112 378.620 0.000 0.000 0.000 0.000 59.492 40.508 380.740 0.000 0.000 0.000 0.000 59.094 40.906 1 COMPARISON SPECTRA NUMBER 13 RESIDUAL 300.18 * 2 1 S * 2.5456D-04 302.30 * 2 1 S * 1.7475D-04 304.42 * 2 1 S *-2.7931D-04 306.54 * 2 1 S * 7.3484D-04 308.66 * 2 1 S *-4.7674D-05 310.78 * 2 1+ S + + + + + + + + * 3.0964D-04 312.90 * 2 1 S * 3.2508D-04 315.02 * 2 1 S * 9.3399D-04 317.14 * 2 1 S * 7.0629D-05 319.26 * 2 1 S *-2.2617D-04 321.38 * 2 1 S * 5.0613D-04 323.50 * 2 1 S * 8.6839D-04 325.62 * 2 1 S * 2.6430D-04 327.74 * 2 1 S * 9.9437D-05 329.86 * 2 1 S * 4.1121D-04 331.98 * + 2 1 + S+ + + + + + + * 1.9746D-04 334.10 * 2 1 S * 9.4245D-04 336.22 * 2 1 S *-1.1734D-03 338.34 * 2 1 S * 7.3507D-04 340.46 * 2 1 S *-7.5145D-04 342.58 * 2 1 S * 3.0799D-04 344.70 * 2 1 S * 8.2631D-04 346.82 * 2 1 S * 3.7041D-04 348.94 * 2 1 S * 4.4936D-04 351.06 * 2 1 S * 1.0645D-03 353.18 * + +2 1+ + + + + + + * 1.8925D-04 355.30 * 2 1 S * 1.0904D-03 357.42 * 2 1 S * 1.0441D-03 359.54 * 2 1 ET * 1.6259D-03 361.66 * 2 1 S * 1.0023D-03 363.78 * 2 1 S * 1.4054D-03 365.90 * 2 1 ET * 1.4789D-03 368.02 * 2 1 S * 1.3858D-03 370.14 * 2 1 S * 1.1132D-03 372.26 * 2 1 S * 1.4142D-03 374.38 * + + 2 1+ + + S + + + + * 1.6776D-03 376.50 * 2 1 S * 2.0755D-03 378.62 * 2 1 S * 1.6780D-03 380.74 * 2 1 S * 6.1243D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 13 = 9.6369D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 300.180 0.000 0.000 0.000 0.000 58.017 41.983 302.300 0.000 0.000 0.000 0.000 58.025 41.975 304.420 0.000 0.000 0.000 0.000 58.082 41.918 306.540 0.000 0.000 0.000 0.000 57.958 42.042 308.660 0.000 0.000 0.000 0.000 57.868 42.132 310.780 0.000 0.000 0.000 0.000 58.008 41.992 312.900 0.000 0.000 0.000 0.000 58.249 41.751 315.020 0.000 0.000 0.000 0.000 58.458 41.542 317.140 0.000 0.000 0.000 0.000 58.493 41.507 319.260 0.000 0.000 0.000 0.000 58.416 41.584 321.380 0.000 0.000 0.000 0.000 58.309 41.691 323.500 0.000 0.000 0.000 0.000 58.241 41.759 325.620 0.000 0.000 0.000 0.000 58.189 41.811 327.740 0.000 0.000 0.000 0.000 58.136 41.864 329.860 0.000 0.000 0.000 0.000 58.087 41.913 331.980 0.000 0.000 0.000 0.000 58.196 41.804 334.100 0.000 0.000 0.000 0.000 58.078 41.922 336.220 0.000 0.000 0.000 0.000 57.975 42.025 338.340 0.000 0.000 0.000 0.000 57.981 42.019 340.460 0.000 0.000 0.000 0.000 57.885 42.115 342.580 0.000 0.000 0.000 0.000 57.869 42.131 344.700 0.000 0.000 0.000 0.000 57.817 42.183 346.820 0.000 0.000 0.000 0.000 57.848 42.152 348.940 0.000 0.000 0.000 0.000 57.781 42.219 351.060 0.000 0.000 0.000 0.000 57.779 42.221 353.180 0.000 0.000 0.000 0.000 57.695 42.305 355.300 0.000 0.000 0.000 0.000 57.567 42.433 357.420 0.000 0.000 0.000 0.000 57.361 42.639 359.540 0.000 0.000 0.000 0.000 57.153 42.847 361.660 0.000 0.000 0.000 0.000 56.962 43.038 363.780 0.000 0.000 0.000 0.000 56.818 43.182 365.900 0.000 0.000 0.000 0.000 56.744 43.256 368.020 0.000 0.000 0.000 0.000 56.688 43.312 370.140 0.000 0.000 0.000 0.000 56.633 43.367 372.260 0.000 0.000 0.000 0.000 56.494 43.506 374.380 0.000 0.000 0.000 0.000 56.244 43.756 376.500 0.000 0.000 0.000 0.000 55.906 44.094 378.620 0.000 0.000 0.000 0.000 55.500 44.500 380.740 0.000 0.000 0.000 0.000 55.091 44.909 1 COMPARISON SPECTRA NUMBER 14 RESIDUAL 300.18 * 21 S *-8.8353D-04 302.30 * 21 S *-8.2783D-04 304.42 * 2 1 S * 6.7507D-05 306.54 * 21 S *-1.2771D-04 308.66 * 21 S *-4.8230D-04 310.78 * 21 + S + + + + + + + + *-4.7710D-04 312.90 * 21 S *-1.2533D-03 315.02 * 2 1 S *-7.9769D-05 317.14 * 21 S *-2.4278D-04 319.26 * 2 1 TE *-9.9170D-04 321.38 * 2 1 S *-8.1913D-04 323.50 * 2 1 S *-7.9622D-04 325.62 * 2 1 S *-1.2088D-04 327.74 * 2 1 S * 1.6044D-04 329.86 * 2 1 S *-2.7247D-04 331.98 * + 2 1 + S+ + + + + + + * 3.5958D-04 334.10 * 2 1 S *-9.8314D-04 336.22 * 2 1 S *-9.6517D-04 338.34 * 2 1 S *-9.0879D-04 340.46 * 2 1 S *-9.1782D-04 342.58 * 2 1 S * 8.6289D-05 344.70 * 2 1 S *-4.5114D-04 346.82 * 2 1 S * 5.0771D-04 348.94 * 2 1 S *-3.9946D-04 351.06 * 2 1 S * 2.9647D-05 353.18 * + + 2 1 + + +S + + + + * 7.8164D-05 355.30 * 2 1 S *-1.4359D-04 357.42 * 2 1 S * 3.3228D-05 359.54 * 2 1 S * 2.2524D-06 361.66 * 2 1 S *-4.3898D-04 363.78 * 2 1 S * 1.1046D-04 365.90 * 2 1 S *-3.5446D-04 368.02 * 2 1 S * 2.0585D-04 370.14 * 2 1 S *-1.0461D-04 372.26 * 2 1 S * 6.5863D-05 374.38 * + + 2 1 + + + S + + + + *-4.8334D-04 376.50 * 21 S *-3.7403D-04 378.62 * 21 S *-5.1116D-04 380.74 * 21 S * 6.2366D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 14 = 5.5424D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 300.180 0.000 0.000 0.000 0.000 53.934 46.066 302.300 0.000 0.000 0.000 0.000 53.942 46.058 304.420 0.000 0.000 0.000 0.000 54.000 46.000 306.540 0.000 0.000 0.000 0.000 53.874 46.126 308.660 0.000 0.000 0.000 0.000 53.782 46.218 310.780 0.000 0.000 0.000 0.000 53.925 46.075 312.900 0.000 0.000 0.000 0.000 54.171 45.829 315.020 0.000 0.000 0.000 0.000 54.384 45.616 317.140 0.000 0.000 0.000 0.000 54.420 45.580 319.260 0.000 0.000 0.000 0.000 54.341 45.659 321.380 0.000 0.000 0.000 0.000 54.232 45.768 323.500 0.000 0.000 0.000 0.000 54.163 45.837 325.620 0.000 0.000 0.000 0.000 54.109 45.891 327.740 0.000 0.000 0.000 0.000 54.055 45.945 329.860 0.000 0.000 0.000 0.000 54.006 45.994 331.980 0.000 0.000 0.000 0.000 54.117 45.883 334.100 0.000 0.000 0.000 0.000 53.997 46.003 336.220 0.000 0.000 0.000 0.000 53.892 46.108 338.340 0.000 0.000 0.000 0.000 53.897 46.103 340.460 0.000 0.000 0.000 0.000 53.800 46.200 342.580 0.000 0.000 0.000 0.000 53.783 46.217 344.700 0.000 0.000 0.000 0.000 53.730 46.270 346.820 0.000 0.000 0.000 0.000 53.762 46.238 348.940 0.000 0.000 0.000 0.000 53.694 46.306 351.060 0.000 0.000 0.000 0.000 53.691 46.309 353.180 0.000 0.000 0.000 0.000 53.605 46.395 355.300 0.000 0.000 0.000 0.000 53.476 46.524 357.420 0.000 0.000 0.000 0.000 53.266 46.734 359.540 0.000 0.000 0.000 0.000 53.054 46.946 361.660 0.000 0.000 0.000 0.000 52.859 47.141 363.780 0.000 0.000 0.000 0.000 52.713 47.287 365.900 0.000 0.000 0.000 0.000 52.639 47.361 368.020 0.000 0.000 0.000 0.000 52.582 47.418 370.140 0.000 0.000 0.000 0.000 52.526 47.474 372.260 0.000 0.000 0.000 0.000 52.384 47.616 374.380 0.000 0.000 0.000 0.000 52.131 47.869 376.500 0.000 0.000 0.000 0.000 51.788 48.212 378.620 0.000 0.000 0.000 0.000 51.377 48.623 380.740 0.000 0.000 0.000 0.000 50.964 49.036 1 COMPARISON SPECTRA NUMBER 15 RESIDUAL 300.18 * * S *-1.2123D-04 302.30 * * S *-5.5452D-04 304.42 * * S *-1.1621D-04 306.54 * * S *-5.5521D-04 308.66 * 12 S *-1.2465D-03 310.78 * 12 + S + + + + + + + + *-7.5887D-04 312.90 * * S *-1.2770D-03 315.02 * * S *-4.6927D-04 317.14 * * S *-7.7361D-04 319.26 * * S *-5.5022D-05 321.38 * * S *-3.7890D-04 323.50 * 12 S *-6.8751D-04 325.62 * * S *-1.4473D-03 327.74 * * S * 6.5601D-05 329.86 * * S *-7.6269D-04 331.98 * + * + S+ + + + + + + *-9.2145D-04 334.10 * 12 S *-8.7052D-05 336.22 * 12 S *-1.2873D-03 338.34 * 12 S *-2.9093D-04 340.46 * 12 S * 3.0758D-05 342.58 * 12 S *-8.3211D-04 344.70 * 12 S *-7.0652D-05 346.82 * 12 S * 2.6521D-04 348.94 * 12 S * 1.1184D-04 351.06 * 12 S *-5.6197D-04 353.18 * + + 1 2 + + +S + + + + * 4.1842D-04 355.30 * 1 2 S *-4.4612D-05 357.42 * 1 2 S * 1.6881D-04 359.54 * 1 2 S *-2.9332D-04 361.66 * 1 2 S *-5.8922D-04 363.78 * 1 2 S *-8.9215D-04 365.90 * 1 2 S *-8.3180D-04 368.02 * 1 2 S *-7.0486D-04 370.14 * 1 2 S *-2.8442D-04 372.26 * 1 2 S *-2.8359D-04 374.38 * + + 1 2 + + + S + + + + *-3.3604D-04 376.50 * 1 2 S *-4.4561D-04 378.62 * 1 2 S *-9.5471D-04 380.74 * 1 2 S *-1.6076D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 15 = 7.1301D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 300.180 0.000 0.000 0.000 0.000 49.050 50.950 302.300 0.000 0.000 0.000 0.000 49.057 50.943 304.420 0.000 0.000 0.000 0.000 49.116 50.884 306.540 0.000 0.000 0.000 0.000 48.989 51.011 308.660 0.000 0.000 0.000 0.000 48.896 51.104 310.780 0.000 0.000 0.000 0.000 49.040 50.960 312.900 0.000 0.000 0.000 0.000 49.288 50.712 315.020 0.000 0.000 0.000 0.000 49.503 50.497 317.140 0.000 0.000 0.000 0.000 49.539 50.461 319.260 0.000 0.000 0.000 0.000 49.459 50.541 321.380 0.000 0.000 0.000 0.000 49.349 50.651 323.500 0.000 0.000 0.000 0.000 49.279 50.721 325.620 0.000 0.000 0.000 0.000 49.226 50.774 327.740 0.000 0.000 0.000 0.000 49.171 50.829 329.860 0.000 0.000 0.000 0.000 49.121 50.879 331.980 0.000 0.000 0.000 0.000 49.233 50.767 334.100 0.000 0.000 0.000 0.000 49.112 50.888 336.220 0.000 0.000 0.000 0.000 49.007 50.993 338.340 0.000 0.000 0.000 0.000 49.012 50.988 340.460 0.000 0.000 0.000 0.000 48.914 51.086 342.580 0.000 0.000 0.000 0.000 48.897 51.103 344.700 0.000 0.000 0.000 0.000 48.844 51.156 346.820 0.000 0.000 0.000 0.000 48.876 51.124 348.940 0.000 0.000 0.000 0.000 48.808 51.192 351.060 0.000 0.000 0.000 0.000 48.805 51.195 353.180 0.000 0.000 0.000 0.000 48.719 51.281 355.300 0.000 0.000 0.000 0.000 48.589 51.411 357.420 0.000 0.000 0.000 0.000 48.378 51.622 359.540 0.000 0.000 0.000 0.000 48.166 51.834 361.660 0.000 0.000 0.000 0.000 47.971 52.029 363.780 0.000 0.000 0.000 0.000 47.824 52.176 365.900 0.000 0.000 0.000 0.000 47.750 52.250 368.020 0.000 0.000 0.000 0.000 47.693 52.307 370.140 0.000 0.000 0.000 0.000 47.637 52.363 372.260 0.000 0.000 0.000 0.000 47.495 52.505 374.380 0.000 0.000 0.000 0.000 47.242 52.758 376.500 0.000 0.000 0.000 0.000 46.900 53.100 378.620 0.000 0.000 0.000 0.000 46.490 53.510 380.740 0.000 0.000 0.000 0.000 46.079 53.921 1 COMPARISON SPECTRA NUMBER 16 RESIDUAL 300.18 * 1 2 S *-2.8625D-04 302.30 * 1 2 S *-6.5344D-04 304.42 * 1 2 S * 7.1103D-05 306.54 * 1 2 S *-9.4082D-04 308.66 * 1 2 S *-8.8936D-04 310.78 * 12 + S + + + + + + + + *-9.1023D-04 312.90 * 1 2 S *-4.6792D-04 315.02 * 1 2 S *-5.8024D-04 317.14 * 1 2 S *-6.0866D-04 319.26 * 1 2 S *-2.9109D-04 321.38 * 1 2 S * 7.2630D-04 323.50 * 1 2 S *-7.8587D-04 325.62 * 1 2 S * 1.2965D-05 327.74 * 1 2 S *-9.6804D-04 329.86 * 1 2 S *-6.3375D-04 331.98 * + 1 2 + S+ + + + + + + *-3.7835D-04 334.10 * 1 2 S * 2.1928D-04 336.22 * 1 2 S *-2.6504D-04 338.34 * 1 2 S *-3.3041D-05 340.46 * 1 2 S * 1.1245D-03 342.58 * 1 2 S *-2.5086D-05 344.70 * 1 2 S * 6.9623D-04 346.82 * 1 2 S *-9.1360D-04 348.94 * 1 2 S *-7.4581D-04 351.06 * 1 2 S * 3.1254D-05 353.18 * + + 1 2 + + +S + + + + * 2.3933D-04 355.30 * 1 2 S * 3.7527D-04 357.42 * 1 2 S *-1.9922D-05 359.54 * 1 2 S *-1.3366D-04 361.66 * 1 2 TE *-4.4487D-04 363.78 * 1 2 TE *-1.3887D-03 365.90 * 1 2 S *-1.0500D-03 368.02 * 1 2 TE *-1.0441D-03 370.14 * 1 2 S *-2.4405D-04 372.26 * 1 2 S *-8.1795D-04 374.38 * + + 1 + + + S + + + + *-5.3401D-04 376.50 * 1 2 S *-1.0874D-03 378.62 * 1 2 S *-1.4032D-03 380.74 * 1 2 S *-1.8051D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 16 = 7.6894D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 300.180 0.000 0.000 0.000 0.000 44.296 55.704 302.300 0.000 0.000 0.000 0.000 44.304 55.696 304.420 0.000 0.000 0.000 0.000 44.362 55.638 306.540 0.000 0.000 0.000 0.000 44.237 55.763 308.660 0.000 0.000 0.000 0.000 44.145 55.855 310.780 0.000 0.000 0.000 0.000 44.287 55.713 312.900 0.000 0.000 0.000 0.000 44.532 55.468 315.020 0.000 0.000 0.000 0.000 44.744 55.256 317.140 0.000 0.000 0.000 0.000 44.780 55.220 319.260 0.000 0.000 0.000 0.000 44.701 55.299 321.380 0.000 0.000 0.000 0.000 44.592 55.408 323.500 0.000 0.000 0.000 0.000 44.524 55.476 325.620 0.000 0.000 0.000 0.000 44.470 55.530 327.740 0.000 0.000 0.000 0.000 44.417 55.583 329.860 0.000 0.000 0.000 0.000 44.368 55.632 331.980 0.000 0.000 0.000 0.000 44.478 55.522 334.100 0.000 0.000 0.000 0.000 44.358 55.642 336.220 0.000 0.000 0.000 0.000 44.254 55.746 338.340 0.000 0.000 0.000 0.000 44.260 55.740 340.460 0.000 0.000 0.000 0.000 44.163 55.837 342.580 0.000 0.000 0.000 0.000 44.146 55.854 344.700 0.000 0.000 0.000 0.000 44.094 55.906 346.820 0.000 0.000 0.000 0.000 44.125 55.875 348.940 0.000 0.000 0.000 0.000 44.058 55.942 351.060 0.000 0.000 0.000 0.000 44.055 55.945 353.180 0.000 0.000 0.000 0.000 43.970 56.030 355.300 0.000 0.000 0.000 0.000 43.842 56.158 357.420 0.000 0.000 0.000 0.000 43.634 56.366 359.540 0.000 0.000 0.000 0.000 43.425 56.575 361.660 0.000 0.000 0.000 0.000 43.233 56.767 363.780 0.000 0.000 0.000 0.000 43.089 56.911 365.900 0.000 0.000 0.000 0.000 43.016 56.984 368.020 0.000 0.000 0.000 0.000 42.960 57.040 370.140 0.000 0.000 0.000 0.000 42.905 57.095 372.260 0.000 0.000 0.000 0.000 42.766 57.234 374.380 0.000 0.000 0.000 0.000 42.518 57.482 376.500 0.000 0.000 0.000 0.000 42.182 57.818 378.620 0.000 0.000 0.000 0.000 41.782 58.218 380.740 0.000 0.000 0.000 0.000 41.380 58.620 1 COMPARISON SPECTRA NUMBER 17 RESIDUAL 300.18 * 1 2 S *-2.5904D-04 302.30 * 1 2 S * 2.1892D-04 304.42 * 1 2 S *-3.1989D-04 306.54 * 1 2 S *-5.0386D-04 308.66 * 1 2 S * 4.7243D-04 310.78 * 1 2+ S + + + + + + + + *-3.3978D-04 312.90 * 1 2 S *-2.4002D-04 315.02 * 1 2 S *-5.5544D-05 317.14 * 1 2 S * 3.4428D-04 319.26 * 1 2 S * 2.3203D-04 321.38 * 1 2 S * 2.5049D-04 323.50 * 1 2 S *-2.0176D-05 325.62 * 1 2 S * 6.0389D-05 327.74 * 1 2 S * 1.4348D-04 329.86 * 1 2 S * 2.8924D-04 331.98 * +1 2 + S+ + + + + + + *-5.6095D-04 334.10 * 1 2 S * 2.5055D-04 336.22 * 1 2 S * 2.0783D-05 338.34 * 1 2 S *-6.0507D-04 340.46 * 1 2 S * 7.7880D-04 342.58 * 1 2 S * 1.6851D-04 344.70 * 1 2 S *-1.2832D-03 346.82 * 1 2 S *-5.2874D-04 348.94 * 1 2 S * 8.1184D-04 351.06 * 1 2 S *-7.0179D-05 353.18 * + + +2 + +S + + + + * 8.6436D-04 355.30 * 1 2 S * 6.7069D-04 357.42 * 1 2 S *-1.7040D-05 359.54 * 1 2 S * 3.3667D-04 361.66 * 1 2 S *-6.9988D-05 363.78 * 1 2 S *-8.3021D-05 365.90 * 1 2 S *-8.6786D-04 368.02 * 1 2 S *-1.4806D-04 370.14 * 1 2 S *-2.4031D-04 372.26 * 1 2 S *-5.2010D-04 374.38 * + + + 2 + + S + + + + *-3.8126D-04 376.50 * 1 2 S *-2.8656D-04 378.62 * 1 2 S *-5.3502D-04 380.74 * 1 2 S *-6.3405D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 17 = 4.7999D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 300.180 0.000 0.000 0.000 0.000 39.646 60.354 302.300 0.000 0.000 0.000 0.000 39.653 60.347 304.420 0.000 0.000 0.000 0.000 39.709 60.291 306.540 0.000 0.000 0.000 0.000 39.588 60.412 308.660 0.000 0.000 0.000 0.000 39.499 60.501 310.780 0.000 0.000 0.000 0.000 39.637 60.363 312.900 0.000 0.000 0.000 0.000 39.874 60.126 315.020 0.000 0.000 0.000 0.000 40.080 59.920 317.140 0.000 0.000 0.000 0.000 40.115 59.885 319.260 0.000 0.000 0.000 0.000 40.038 59.962 321.380 0.000 0.000 0.000 0.000 39.932 60.068 323.500 0.000 0.000 0.000 0.000 39.866 60.134 325.620 0.000 0.000 0.000 0.000 39.814 60.186 327.740 0.000 0.000 0.000 0.000 39.762 60.238 329.860 0.000 0.000 0.000 0.000 39.715 60.285 331.980 0.000 0.000 0.000 0.000 39.822 60.178 334.100 0.000 0.000 0.000 0.000 39.706 60.294 336.220 0.000 0.000 0.000 0.000 39.604 60.396 338.340 0.000 0.000 0.000 0.000 39.610 60.390 340.460 0.000 0.000 0.000 0.000 39.516 60.484 342.580 0.000 0.000 0.000 0.000 39.500 60.500 344.700 0.000 0.000 0.000 0.000 39.449 60.551 346.820 0.000 0.000 0.000 0.000 39.480 60.520 348.940 0.000 0.000 0.000 0.000 39.414 60.586 351.060 0.000 0.000 0.000 0.000 39.412 60.588 353.180 0.000 0.000 0.000 0.000 39.329 60.671 355.300 0.000 0.000 0.000 0.000 39.205 60.795 357.420 0.000 0.000 0.000 0.000 39.004 60.996 359.540 0.000 0.000 0.000 0.000 38.802 61.198 361.660 0.000 0.000 0.000 0.000 38.617 61.383 363.780 0.000 0.000 0.000 0.000 38.478 61.522 365.900 0.000 0.000 0.000 0.000 38.407 61.593 368.020 0.000 0.000 0.000 0.000 38.353 61.647 370.140 0.000 0.000 0.000 0.000 38.300 61.700 372.260 0.000 0.000 0.000 0.000 38.166 61.834 374.380 0.000 0.000 0.000 0.000 37.927 62.073 376.500 0.000 0.000 0.000 0.000 37.604 62.396 378.620 0.000 0.000 0.000 0.000 37.218 62.782 380.740 0.000 0.000 0.000 0.000 36.833 63.167 1 COMPARISON SPECTRA NUMBER 18 RESIDUAL 300.18 * 1 2 S *-1.2425D-05 302.30 * 1 2 S *-3.4572D-04 304.42 * 1 2 S *-2.2076D-04 306.54 * 1 2 S * 6.8740D-05 308.66 * 1 2 S *-1.8104D-04 310.78 * 1 + S + + + + + + + + * 7.8479D-04 312.90 * 1 2 S * 4.8177D-04 315.02 * 1 2 S *-4.8743D-04 317.14 * 1 2 S *-2.4315D-04 319.26 * 1 2 S * 7.4185D-04 321.38 * 1 2 S *-2.4799D-04 323.50 * 1 2 S *-8.3354D-04 325.62 * 1 2 S *-4.0163D-05 327.74 * 1 2 S *-8.8205D-04 329.86 * 1 2 S *-1.2297D-04 331.98 * + 2 + S+ + + + + + + * 2.6600D-04 334.10 * 1 2 S * 7.3657D-04 336.22 * 1 2 S * 1.9840D-04 338.34 * 1 2 S *-2.4818D-04 340.46 * 1 2 S * 4.2255D-04 342.58 * 1 2 S *-6.8047D-04 344.70 * 1 2 S * 6.6107D-05 346.82 * 1 2 S * 4.3047D-04 348.94 * 1 2 S * 1.1596D-04 351.06 * 1 2 S * 2.9013D-04 353.18 * + 1 + + 2 + +S + + + + * 2.3860D-04 355.30 * 1 2 S * 1.7895D-04 357.42 * 1 2 S * 4.3541D-04 359.54 * 1 2 S *-9.5794D-05 361.66 * 1 2 S * 2.0273D-04 363.78 * 1 2 S * 2.2090D-04 365.90 * 1 2 S * 1.4071D-04 368.02 * 1 2 S *-1.1771D-04 370.14 * 1 2 S *-4.0261D-04 372.26 * 1 2 S *-3.2354D-04 374.38 * + 1 + + 2 + + S + + + + *-5.6411D-05 376.50 * 1 2 S * 2.9016D-04 378.62 * 1 2 S * 9.0103D-05 380.74 * 1 2 S * 6.3265D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 18 = 3.9840D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 300.180 0.000 0.000 0.000 0.000 35.966 64.034 302.300 0.000 0.000 0.000 0.000 35.973 64.027 304.420 0.000 0.000 0.000 0.000 36.027 63.973 306.540 0.000 0.000 0.000 0.000 35.911 64.089 308.660 0.000 0.000 0.000 0.000 35.825 64.175 310.780 0.000 0.000 0.000 0.000 35.957 64.042 312.900 0.000 0.000 0.000 0.000 36.186 63.814 315.020 0.000 0.000 0.000 0.000 36.385 63.615 317.140 0.000 0.000 0.000 0.000 36.418 63.582 319.260 0.000 0.000 0.000 0.000 36.344 63.656 321.380 0.000 0.000 0.000 0.000 36.242 63.758 323.500 0.000 0.000 0.000 0.000 36.178 63.822 325.620 0.000 0.000 0.000 0.000 36.129 63.871 327.740 0.000 0.000 0.000 0.000 36.079 63.921 329.860 0.000 0.000 0.000 0.000 36.033 63.967 331.980 0.000 0.000 0.000 0.000 36.136 63.864 334.100 0.000 0.000 0.000 0.000 36.024 63.976 336.220 0.000 0.000 0.000 0.000 35.927 64.073 338.340 0.000 0.000 0.000 0.000 35.932 64.068 340.460 0.000 0.000 0.000 0.000 35.842 64.158 342.580 0.000 0.000 0.000 0.000 35.826 64.174 344.700 0.000 0.000 0.000 0.000 35.777 64.223 346.820 0.000 0.000 0.000 0.000 35.807 64.193 348.940 0.000 0.000 0.000 0.000 35.744 64.256 351.060 0.000 0.000 0.000 0.000 35.741 64.259 353.180 0.000 0.000 0.000 0.000 35.662 64.338 355.300 0.000 0.000 0.000 0.000 35.543 64.457 357.420 0.000 0.000 0.000 0.000 35.350 64.650 359.540 0.000 0.000 0.000 0.000 35.155 64.845 361.660 0.000 0.000 0.000 0.000 34.978 65.022 363.780 0.000 0.000 0.000 0.000 34.844 65.156 365.900 0.000 0.000 0.000 0.000 34.776 65.224 368.020 0.000 0.000 0.000 0.000 34.725 65.275 370.140 0.000 0.000 0.000 0.000 34.674 65.326 372.260 0.000 0.000 0.000 0.000 34.545 65.455 374.380 0.000 0.000 0.000 0.000 34.316 65.684 376.500 0.000 0.000 0.000 0.000 34.007 65.993 378.620 0.000 0.000 0.000 0.000 33.639 66.361 380.740 0.000 0.000 0.000 0.000 33.271 66.729 1 COMPARISON SPECTRA NUMBER 19 RESIDUAL 300.18 * 1 2 S * 4.0221D-04 302.30 * 1 2 S * 9.1888D-04 304.42 * 1 2 S * 3.5113D-04 306.54 * 1 2 S * 4.0885D-04 308.66 * 1 2 S * 7.4172D-04 310.78 * 1 + S + + + + + + + + * 5.5977D-04 312.90 * 1 2 S * 6.5166D-04 315.02 * 1 2 S * 4.4862D-04 317.14 * 1 2 S * 1.6955D-04 319.26 * 1 2 S *-3.5143D-05 321.38 * 1 2 S * 2.5514D-04 323.50 * 1 2 S * 1.2932D-03 325.62 * 1 2 S * 1.4711D-04 327.74 * 1 2 S * 1.2875D-03 329.86 * 1 2 S * 4.4177D-04 331.98 * 1+ 2+ S+ + + + + + + * 1.0361D-04 334.10 * 1 2 S * 8.8943D-04 336.22 * 1 2 S * 1.5430D-03 338.34 * 1 2 S * 1.4119D-03 340.46 * 1 2 S *-8.9677D-06 342.58 * 1 2 S * 6.2058D-04 344.70 * 1 2 S * 1.9235D-03 346.82 * 1 2 S * 3.1364D-04 348.94 * 1 2 S * 4.2519D-04 351.06 * 1 2 S * 4.8493D-04 353.18 * + 1 + + 2 + +S + + + + * 3.6330D-04 355.30 * 1 2 S *-5.2449D-04 357.42 * 1 2 S * 6.6185D-05 359.54 * 1 2 S *-1.9294D-04 361.66 * 1 2 S * 7.8723D-05 363.78 * 1 2 S * 4.1496D-04 365.90 * 1 2 S *-2.2529D-05 368.02 * 1 2 S * 1.3725D-05 370.14 * 1 2 S * 5.1738D-05 372.26 * 1 2 S * 6.3761D-05 374.38 * + 1 + + 2 + + S + + + + * 3.0062D-04 376.50 * 1 2 S * 1.1909D-04 378.62 * 1 2 S * 2.2600D-04 380.74 * 1 2 S * 5.5272D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 19 = 6.8377D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 300.180 0.000 0.000 0.000 0.000 32.647 67.353 302.300 0.000 0.000 0.000 0.000 32.654 67.346 304.420 0.000 0.000 0.000 0.000 32.705 67.295 306.540 0.000 0.000 0.000 0.000 32.594 67.406 308.660 0.000 0.000 0.000 0.000 32.512 67.488 310.780 0.000 0.000 0.000 0.000 32.639 67.361 312.900 0.000 0.000 0.000 0.000 32.857 67.143 315.020 0.000 0.000 0.000 0.000 33.047 66.953 317.140 0.000 0.000 0.000 0.000 33.079 66.921 319.260 0.000 0.000 0.000 0.000 33.008 66.992 321.380 0.000 0.000 0.000 0.000 32.911 67.089 323.500 0.000 0.000 0.000 0.000 32.850 67.150 325.620 0.000 0.000 0.000 0.000 32.802 67.198 327.740 0.000 0.000 0.000 0.000 32.754 67.246 329.860 0.000 0.000 0.000 0.000 32.710 67.290 331.980 0.000 0.000 0.000 0.000 32.809 67.191 334.100 0.000 0.000 0.000 0.000 32.702 67.298 336.220 0.000 0.000 0.000 0.000 32.609 67.391 338.340 0.000 0.000 0.000 0.000 32.614 67.386 340.460 0.000 0.000 0.000 0.000 32.528 67.472 342.580 0.000 0.000 0.000 0.000 32.513 67.487 344.700 0.000 0.000 0.000 0.000 32.467 67.533 346.820 0.000 0.000 0.000 0.000 32.495 67.505 348.940 0.000 0.000 0.000 0.000 32.435 67.565 351.060 0.000 0.000 0.000 0.000 32.432 67.568 353.180 0.000 0.000 0.000 0.000 32.357 67.643 355.300 0.000 0.000 0.000 0.000 32.243 67.757 357.420 0.000 0.000 0.000 0.000 32.059 67.941 359.540 0.000 0.000 0.000 0.000 31.874 68.126 361.660 0.000 0.000 0.000 0.000 31.704 68.296 363.780 0.000 0.000 0.000 0.000 31.577 68.423 365.900 0.000 0.000 0.000 0.000 31.513 68.487 368.020 0.000 0.000 0.000 0.000 31.464 68.536 370.140 0.000 0.000 0.000 0.000 31.415 68.585 372.260 0.000 0.000 0.000 0.000 31.293 68.707 374.380 0.000 0.000 0.000 0.000 31.076 68.924 376.500 0.000 0.000 0.000 0.000 30.782 69.218 378.620 0.000 0.000 0.000 0.000 30.432 69.568 380.740 0.000 0.000 0.000 0.000 30.084 69.916 1 COMPARISON SPECTRA NUMBER 20 RESIDUAL 300.18 * 1 2 S * 2.0442D-04 302.30 * 1 2 S * 1.4966D-04 304.42 * 1 2 S *-9.6576D-05 306.54 * 1 2 S * 7.9264D-04 308.66 * 1 2 S * 7.5907D-04 310.78 * 1 +2 S + + + + + + + + * 8.4964D-05 312.90 * 1 2 S * 1.1800D-03 315.02 * 1 2 S * 1.1972D-05 317.14 * 1 2 S * 9.9182D-04 319.26 * 1 2 S * 8.5333D-05 321.38 * 1 2 S *-9.5867D-05 323.50 * 1 2 S * 4.2529D-04 325.62 * 1 2 S * 5.3955D-04 327.74 * 1 2 S * 3.5795D-04 329.86 * 1 2 S *-1.4999D-04 331.98 * 1 + + S+ + + + + + + * 5.9172D-04 334.10 * 1 2 S *-1.0105D-03 336.22 * 1 2 ET * 1.0084D-03 338.34 * 1 2 S *-7.8230D-04 340.46 * 1 2 S *-5.4871D-04 342.58 * 1 2 S *-1.3282D-04 344.70 * 1 2 S *-7.5078D-04 346.82 * 1 2 S *-1.2713D-04 348.94 * 1 2 S * 3.5609D-04 351.06 * 1 2 S *-6.2751D-04 353.18 * + 1 + + 2 + +S + + + + *-9.6146D-04 355.30 * 1 2 S *-7.7070D-04 357.42 * 1 2 S *-6.8951D-04 359.54 * 1 2 S *-3.1936D-04 361.66 * 1 2 S * 9.3806D-05 363.78 * 1 2 S * 3.9363D-04 365.90 * 1 2 S * 9.5862D-04 368.02 * 1 2 S * 3.9322D-04 370.14 * 1 2 S *-1.4239D-04 372.26 * 1 2 S * 8.5698D-05 374.38 * + 1 + + 2 + + S + + + + *-3.2545D-04 376.50 * 1 2 S *-2.9655D-04 378.62 * 1 2 S * 6.1436D-04 380.74 * 1 2 S * 1.1338D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 20 = 6.1374D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 300.180 0.000 0.000 0.000 0.000 30.313 69.687 302.300 0.000 0.000 0.000 0.000 30.320 69.680 304.420 0.000 0.000 0.000 0.000 30.370 69.630 306.540 0.000 0.000 0.000 0.000 30.262 69.738 308.660 0.000 0.000 0.000 0.000 30.184 69.816 310.780 0.000 0.000 0.000 0.000 30.305 69.695 312.900 0.000 0.000 0.000 0.000 30.515 69.485 315.020 0.000 0.000 0.000 0.000 30.698 69.302 317.140 0.000 0.000 0.000 0.000 30.728 69.272 319.260 0.000 0.000 0.000 0.000 30.661 69.339 321.380 0.000 0.000 0.000 0.000 30.567 69.433 323.500 0.000 0.000 0.000 0.000 30.508 69.492 325.620 0.000 0.000 0.000 0.000 30.463 69.537 327.740 0.000 0.000 0.000 0.000 30.416 69.584 329.860 0.000 0.000 0.000 0.000 30.374 69.626 331.980 0.000 0.000 0.000 0.000 30.469 69.531 334.100 0.000 0.000 0.000 0.000 30.366 69.634 336.220 0.000 0.000 0.000 0.000 30.277 69.723 338.340 0.000 0.000 0.000 0.000 30.282 69.718 340.460 0.000 0.000 0.000 0.000 30.199 69.801 342.580 0.000 0.000 0.000 0.000 30.185 69.815 344.700 0.000 0.000 0.000 0.000 30.140 69.860 346.820 0.000 0.000 0.000 0.000 30.167 69.833 348.940 0.000 0.000 0.000 0.000 30.109 69.891 351.060 0.000 0.000 0.000 0.000 30.107 69.893 353.180 0.000 0.000 0.000 0.000 30.035 69.965 355.300 0.000 0.000 0.000 0.000 29.925 70.075 357.420 0.000 0.000 0.000 0.000 29.749 70.251 359.540 0.000 0.000 0.000 0.000 29.571 70.429 361.660 0.000 0.000 0.000 0.000 29.409 70.591 363.780 0.000 0.000 0.000 0.000 29.287 70.713 365.900 0.000 0.000 0.000 0.000 29.225 70.775 368.020 0.000 0.000 0.000 0.000 29.178 70.822 370.140 0.000 0.000 0.000 0.000 29.132 70.868 372.260 0.000 0.000 0.000 0.000 29.015 70.985 374.380 0.000 0.000 0.000 0.000 28.806 71.194 376.500 0.000 0.000 0.000 0.000 28.525 71.475 378.620 0.000 0.000 0.000 0.000 28.191 71.809 380.740 0.000 0.000 0.000 0.000 27.858 72.142