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 10hy ABSENT H ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 10hy(1)H(1)................... 9.0000 VARY VARY 2 10hy(1)H(2)................... 17.0000 VARY VARY 3 10hy(1)H(3)................... 20.0000 VARY VARY NUMBER OF METALS = 0 NUMBER OF LIGANDS = 1 NUMBER OF COMPLEXES = 3 NUMBER OF CONSTANT TO BE VARIED = 3 NUMBER OF SETS OF MOLAR ABSORPTIVITIES TO BE FOUND = 4 THE FOLLOWING#MOL. ABS. OF THE COMPONENT(S) WILL BE VARIED. I.E... 10hy 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 275.1 TO 355.7 AT 2.1 INTERVALS ABSORBANCE MATRIX FOR 19 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 0.6035 0.6433 0.6885 0.7287 0.7288 0.6636 0.5531 0.4388 0.3496 0.2864 0.2456 0.2247 0.2179 0.2176 0.2203 0.2248 0.2322 0.2431 0.2585 0.2764 0.2977 0.3236 0.3506 0.3770 0.4020 0.4219 0.4411 0.4576 0.4743 0.4891 0.5037 0.5129 0.5153 0.5114 0.4992 0.4824 0.4574 0.4291 0.4008 2 0.5954 0.6294 0.6709 0.7087 0.7099 0.6499 0.5441 0.4337 0.3483 0.2862 0.2462 0.2254 0.2178 0.2172 0.2197 0.2240 0.2324 0.2441 0.2589 0.2774 0.2977 0.3219 0.3488 0.3741 0.3973 0.4194 0.4374 0.4539 0.4696 0.4834 0.4966 0.5054 0.5079 0.5050 0.4955 0.4807 0.4584 0.4319 0.4080 3 0.5867 0.6130 0.6495 0.6840 0.6857 0.6303 0.5308 0.4267 0.3440 0.2847 0.2467 0.2260 0.2178 0.2171 0.2192 0.2239 0.2335 0.2450 0.2599 0.2773 0.2970 0.3203 0.3451 0.3702 0.3938 0.4148 0.4336 0.4501 0.4637 0.4758 0.4872 0.4956 0.5004 0.4976 0.4898 0.4787 0.4585 0.4366 0.4143 4 0.5726 0.5884 0.6179 0.6480 0.6496 0.5995 0.5091 0.4129 0.3361 0.2811 0.2459 0.2267 0.2184 0.2172 0.2188 0.2250 0.2337 0.2459 0.2619 0.2787 0.2972 0.3182 0.3404 0.3651 0.3883 0.4095 0.4283 0.4437 0.4558 0.4656 0.4769 0.4835 0.4895 0.4903 0.4840 0.4760 0.4602 0.4425 0.4255 5 0.5560 0.5607 0.5822 0.6074 0.6084 0.5642 0.4822 0.3947 0.3256 0.2757 0.2436 0.2264 0.2186 0.2170 0.2199 0.2252 0.2337 0.2486 0.2627 0.2790 0.2959 0.3140 0.3355 0.3582 0.3812 0.4033 0.4221 0.4361 0.4458 0.4544 0.4633 0.4705 0.4766 0.4802 0.4773 0.4728 0.4619 0.4497 0.4384 6 0.5501 0.5492 0.5670 0.5901 0.5910 0.5482 0.4708 0.3861 0.3208 0.2736 0.2428 0.2259 0.2186 0.2173 0.2195 0.2258 0.2353 0.2487 0.2642 0.2801 0.2955 0.3136 0.3341 0.3562 0.3790 0.4006 0.4193 0.4321 0.4429 0.4503 0.4585 0.4647 0.4709 0.4748 0.4749 0.4718 0.4633 0.4530 0.4436 7 0.5434 0.5389 0.5532 0.5743 0.5743 0.5341 0.4589 0.3790 0.3158 0.2707 0.2420 0.2260 0.2187 0.2178 0.2203 0.2258 0.2362 0.2491 0.2647 0.2807 0.2954 0.3123 0.3330 0.3542 0.3766 0.3986 0.4169 0.4311 0.4394 0.4455 0.4534 0.4606 0.4677 0.4712 0.4725 0.4721 0.4650 0.4565 0.4496 8 0.5266 0.5095 0.5141 0.5294 0.5293 0.4927 0.4283 0.3574 0.3018 0.2625 0.2385 0.2245 0.2182 0.2173 0.2197 0.2261 0.2369 0.2509 0.2663 0.2812 0.2949 0.3096 0.3269 0.3463 0.3691 0.3905 0.4097 0.4227 0.4290 0.4331 0.4393 0.4463 0.4532 0.4602 0.4644 0.4686 0.4658 0.4633 0.4627 9 0.5150 0.4901 0.4891 0.5005 0.4983 0.4664 0.4070 0.3431 0.2936 0.2583 0.2363 0.2245 0.2189 0.2179 0.2201 0.2268 0.2377 0.2523 0.2674 0.2816 0.2943 0.3078 0.3236 0.3433 0.3646 0.3875 0.4062 0.4181 0.4223 0.4264 0.4296 0.4371 0.4458 0.4536 0.4605 0.4669 0.4684 0.4693 0.4726 10 0.5020 0.4676 0.4602 0.4668 0.4641 0.4350 0.3823 0.3261 0.2819 0.2522 0.2335 0.2237 0.2186 0.2174 0.2201 0.2272 0.2381 0.2533 0.2684 0.2817 0.2930 0.3046 0.3190 0.3380 0.3588 0.3818 0.3999 0.4110 0.4156 0.4165 0.4207 0.4260 0.4359 0.4459 0.4544 0.4643 0.4693 0.4745 0.4819 11 0.4874 0.4434 0.4289 0.4300 0.4266 0.4014 0.3554 0.3067 0.2697 0.2451 0.2305 0.2229 0.2181 0.2175 0.2202 0.2271 0.2386 0.2545 0.2697 0.2824 0.2918 0.3019 0.3153 0.3318 0.3532 0.3760 0.3942 0.4047 0.4074 0.4075 0.4093 0.4159 0.4252 0.4372 0.4491 0.4621 0.4710 0.4812 0.4934 12 0.4694 0.4144 0.3902 0.3855 0.3807 0.3587 0.3224 0.2836 0.2542 0.2360 0.2261 0.2205 0.2179 0.2174 0.2203 0.2273 0.2397 0.2549 0.2710 0.2829 0.2913 0.2984 0.3099 0.3256 0.3463 0.3683 0.3870 0.3963 0.3960 0.3942 0.3954 0.4015 0.4127 0.4262 0.4417 0.4594 0.4728 0.4885 0.5066 13 0.4205 0.3305 0.2815 0.2603 0.2498 0.2398 0.2273 0.2162 0.2097 0.2101 0.2135 0.2163 0.2170 0.2178 0.2212 0.2293 0.2426 0.2597 0.2761 0.2845 0.2879 0.2902 0.2945 0.3077 0.3263 0.3495 0.3669 0.3732 0.3682 0.3601 0.3564 0.3623 0.3762 0.3971 0.4221 0.4512 0.4800 0.5104 0.5462 14 0.4120 0.3179 0.2657 0.2414 0.2311 0.2226 0.2131 0.2060 0.2033 0.2063 0.2121 0.2161 0.2171 0.2181 0.2216 0.2304 0.2438 0.2610 0.2765 0.2854 0.2884 0.2879 0.2927 0.3049 0.3251 0.3469 0.3645 0.3695 0.3651 0.3550 0.3514 0.3570 0.3720 0.3929 0.4196 0.4504 0.4803 0.5148 0.5529 15 0.4086 0.3118 0.2577 0.2323 0.2212 0.2137 0.2064 0.2008 0.2003 0.2046 0.2109 0.2156 0.2174 0.2184 0.2223 0.2309 0.2445 0.2615 0.2766 0.2856 0.2879 0.2882 0.2928 0.3044 0.3232 0.3461 0.3628 0.3688 0.3612 0.3519 0.3486 0.3539 0.3688 0.3905 0.4169 0.4491 0.4814 0.5160 0.5559 16 0.4056 0.3073 0.2520 0.2259 0.2148 0.2082 0.2012 0.1976 0.1985 0.2037 0.2106 0.2157 0.2172 0.2180 0.2225 0.2311 0.2451 0.2628 0.2778 0.2860 0.2883 0.2888 0.2931 0.3039 0.3235 0.3445 0.3616 0.3668 0.3604 0.3507 0.3472 0.3522 0.3671 0.3897 0.4167 0.4503 0.4825 0.5191 0.5581 17 0.4031 0.3046 0.2496 0.2235 0.2115 0.2051 0.1993 0.1968 0.1974 0.2030 0.2107 0.2155 0.2176 0.2187 0.2230 0.2320 0.2466 0.2635 0.2780 0.2864 0.2886 0.2889 0.2934 0.3041 0.3230 0.3454 0.3614 0.3668 0.3594 0.3499 0.3459 0.3517 0.3667 0.3884 0.4175 0.4469 0.4804 0.5160 0.5574 18 0.4000 0.3024 0.2469 0.2200 0.2075 0.2017 0.1978 0.1969 0.2002 0.2072 0.2146 0.2202 0.2220 0.2243 0.2290 0.2391 0.2539 0.2697 0.2842 0.2904 0.2922 0.2925 0.2970 0.3100 0.3273 0.3481 0.3615 0.3640 0.3571 0.3475 0.3435 0.3502 0.3655 0.3884 0.4170 0.4499 0.4827 0.5219 0.5641 19 0.3846 0.2972 0.2500 0.2255 0.2126 0.2060 0.2027 0.2052 0.2104 0.2152 0.2203 0.2241 0.2263 0.2311 0.2401 0.2531 0.2692 0.2832 0.2926 0.2969 0.2988 0.3027 0.3128 0.3285 0.3445 0.3588 0.3639 0.3593 0.3507 0.3438 0.3433 0.3530 0.3702 0.3936 0.4216 0.4551 0.4890 0.5298 0.5749 TRACE= 5.514744 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 39 COLUMNS AND 19 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 5.395730 5.395730 0.119015 38 0.055964 2 0.118753 5.514483 0.000261 37 0.002657 3 0.000180 5.514663 0.000081 36 0.001499 4 0.000075 5.514738 0.000006 35 0.000413 5 0.000002 5.514740 0.000004 34 0.000333 6 0.000001 5.514741 0.000003 33 0.000296 7 0.000000 5.514742 0.000002 32 0.000275 8 0.000000 5.514742 0.000002 31 0.000261 9 0.000000 5.514743 0.000002 30 0.000246 10 0.000000 5.514743 0.000002 29 0.000232 11 0.000000 5.514743 0.000001 28 0.000225 12 0.000000 5.514743 0.000001 27 0.000218 13 0.000000 5.514743 0.000001 26 0.000213 14 0.000000 5.514743 0.000001 25 0.000208 15 0.000000 5.514743 0.000001 24 0.000203 16 0.000000 5.514743 0.000001 23 0.000199 17 0.000000 5.514743 0.000001 22 0.000196 18 0.000000 5.514743 0.000001 21 0.000192 19 0.000000 5.514743 0.000001 20 0.000188 20 0.000000 5.514743 0.000001 19 0.000185 21 0.000000 5.514743 0.000001 18 0.000182 22 0.000000 5.514743 0.000001 17 0.000180 23 0.000000 5.514743 0.000001 16 0.000178 24 0.000000 5.514743 0.000000 15 0.000177 25 0.000000 5.514743 0.000000 14 0.000175 26 0.000000 5.514743 0.000000 13 0.000174 27 0.000000 5.514743 0.000000 12 0.000172 28 0.000000 5.514743 0.000000 11 0.000170 29 0.000000 5.514743 0.000000 10 0.000168 30 0.000000 5.514743 0.000000 9 0.000166 31 0.000000 5.514743 0.000000 8 0.000163 32 0.000000 5.514743 0.000000 7 0.000160 33 0.000000 5.514743 0.000000 6 0.000157 34 0.000000 5.514743 0.000000 5 0.000155 35 0.000000 5.514743 0.000000 4 0.000151 36 0.000000 5.514743 0.000000 3 0.000147 37 0.000000 5.514743 0.000000 2 0.000143 38 0.000000 5.514743 0.000000 1 0.000140 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 16 38 -0.001 17 36 0.002 38 0.001 18 1 -0.002 2 -0.002 12 -0.001 13 -0.001 14 -0.002 19 -0.001 37 0.002 TRACE= 5.514605 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 39 COLUMNS AND 19 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 5.395573 5.395573 0.119032 38 0.055968 2 0.118772 5.514345 0.000260 37 0.002652 3 0.000181 5.514526 0.000079 36 0.001484 4 0.000075 5.514601 0.000004 35 0.000354 5 0.000001 5.514602 0.000003 34 0.000317 6 0.000000 5.514602 0.000003 33 0.000298 7 0.000000 5.514603 0.000002 32 0.000276 8 0.000000 5.514603 0.000002 31 0.000258 9 0.000000 5.514604 0.000002 30 0.000241 10 0.000000 5.514604 0.000002 29 0.000235 11 0.000000 5.514604 0.000001 28 0.000229 12 0.000000 5.514604 0.000001 27 0.000223 13 0.000000 5.514604 0.000001 26 0.000217 14 0.000000 5.514604 0.000001 25 0.000213 15 0.000000 5.514604 0.000001 24 0.000209 16 0.000000 5.514604 0.000001 23 0.000205 17 0.000000 5.514604 0.000001 22 0.000201 18 0.000000 5.514604 0.000001 21 0.000197 19 0.000000 5.514604 0.000001 20 0.000195 20 0.000000 5.514604 0.000001 19 0.000193 21 0.000000 5.514604 0.000001 18 0.000190 22 0.000000 5.514604 0.000001 17 0.000188 23 0.000000 5.514604 0.000001 16 0.000186 24 0.000000 5.514604 0.000001 15 0.000184 25 0.000000 5.514604 0.000000 14 0.000181 26 0.000000 5.514604 0.000000 13 0.000178 27 0.000000 5.514604 0.000000 12 0.000175 28 0.000000 5.514604 0.000000 11 0.000173 29 0.000000 5.514604 0.000000 10 0.000171 30 0.000000 5.514604 0.000000 9 0.000169 31 0.000000 5.514604 0.000000 8 0.000167 32 0.000000 5.514604 0.000000 7 0.000165 33 0.000000 5.514604 0.000000 6 0.000163 34 0.000000 5.514604 0.000000 5 0.000160 35 0.000000 5.514604 0.000000 4 0.000155 36 0.000000 5.514604 0.000000 3 0.000152 37 0.000000 5.514604 0.000000 2 0.000148 38 0.000000 5.514604 0.000000 1 0.000147 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 3.8011D-05 0.0000D-01 10.614 1.000 0.00 0.00 0.00 0.00 0.00********** 2 0.0000D-01 0.0000D-01 3.7990D-05 0.0000D-01 10.148 1.000 0.00 0.00 0.00 0.00 0.00********** 3 0.0000D-01 0.0000D-01 3.7962D-05 0.0000D-01 9.863 1.000 0.00 0.00 0.00 0.00 0.00********** 4 0.0000D-01 0.0000D-01 3.7952D-05 0.0000D-01 9.588 1.000 0.00 0.00 0.00 0.00 0.00********** 5 0.0000D-01 0.0000D-01 3.7948D-05 0.0000D-01 9.370 1.000 0.00 0.00 0.00 0.00 0.00********** 6 0.0000D-01 0.0000D-01 3.7945D-05 0.0000D-01 9.290 1.000 0.00 0.00 0.00 0.00 0.00********** 7 0.0000D-01 0.0000D-01 3.7941D-05 0.0000D-01 9.221 1.000 0.00 0.00 0.00 0.00 0.00********** 8 0.0000D-01 0.0000D-01 3.7934D-05 0.0000D-01 9.048 1.000 0.00 0.00 0.00 0.00 0.00********** 9 0.0000D-01 0.0000D-01 3.7931D-05 0.0000D-01 8.939 1.000 0.00 0.00 0.00 0.00 0.00********** 10 0.0000D-01 0.0000D-01 3.7927D-05 0.0000D-01 8.820 1.000 0.00 0.00 0.00 0.00 0.00********** 11 0.0000D-01 0.0000D-01 3.7923D-05 0.0000D-01 8.686 1.000 0.00 0.00 0.00 0.00 0.00********** 12 0.0000D-01 0.0000D-01 3.7920D-05 0.0000D-01 8.516 1.000 0.00 0.00 0.00 0.00 0.00********** 13 0.0000D-01 0.0000D-01 3.7909D-05 0.0000D-01 7.757 1.000 0.00 0.00 0.00 0.00 0.00********** 14 0.0000D-01 0.0000D-01 3.7906D-05 0.0000D-01 7.505 1.000 0.00 0.00 0.00 0.00 0.00********** 15 0.0000D-01 0.0000D-01 3.7902D-05 0.0000D-01 7.296 1.000 0.00 0.00 0.00 0.00 0.00********** 16 0.0000D-01 0.0000D-01 3.7899D-05 0.0000D-01 7.104 1.000 0.00 0.00 0.00 0.00 0.00********** 17 0.0000D-01 0.0000D-01 3.7892D-05 0.0000D-01 6.944 1.000 0.00 0.00 0.00 0.00 0.00********** 18 0.0000D-01 0.0000D-01 3.7864D-05 0.0000D-01 3.839 1.000 0.00 0.00 0.00 0.00 3.83********** 19 0.0000D-01 0.0000D-01 3.7857D-05 0.0000D-01 3.212 1.000 0.00 0.00 0.00 0.00 16.21********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.255193D+00 -0.531404D-01 -0.957134D-03 CC = -0.531404D-01 0.122094D-01 0.666919D-04 CC = -0.957134D-03 0.666919D-04 0.245980D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.909076D-02 DE = -0.556325D-02 CK= 0.232977D-02 DE = 0.245152D-02 CK= 0.739545D-04 DE = -0.959060D-03 BC(INVERT) = 0.452622D+02 0.196329D+03 0.122890D+03 BC(INVERT) = 0.196329D+03 0.933618D+03 0.510807D+03 BC(INVERT) = 0.122890D+03 0.510807D+03 0.440506D+04 CORRELATION MATRIX 0.100000D+01 0.955061D+00 0.100000D+01 0.275216D+00 0.251882D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 1.3657D-03 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.0789D-03 1 9.0550 0.0073 SHIFT= 0.0550 2 17.4281 0.0330 SHIFT= 0.4281 3 20.3987 0.0716 SHIFT= 0.3987 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.191106D+00 -0.698803D-01 -0.276910D-03 CC = -0.698803D-01 0.260557D-01 -0.775827D-04 CC = -0.276910D-03 -0.775827D-04 0.197348D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.594355D-02 DE = -0.336416D-02 CK= -0.194829D-02 DE = 0.215617D-02 CK= 0.100844D-04 DE = -0.821614D-03 BC(INVERT) = 0.400530D+03 0.107714D+04 0.985457D+03 BC(INVERT) = 0.107714D+04 0.293517D+04 0.266528D+04 BC(INVERT) = 0.985457D+03 0.266528D+04 0.749772D+04 OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 7.104E-01 OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)= 7.400E-01 CORRELATION MATRIX 0.100000D+01 0.993433D+00 0.100000D+01 0.568664D+00 0.568149D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 2.0966D-03 1 9.3469 0.0420 SHIFT= 0.2919 2 17.7833 0.1136 SHIFT= 0.3552 3 20.7687 0.1815 SHIFT= 0.3700 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.248752D+00 -0.132557D+00 -0.596067D-03 CC = -0.132557D+00 0.726495D-01 0.159970D-03 CC = -0.596067D-03 0.159970D-03 0.240754D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.235227D-01 DE = -0.355488D-02 CK= 0.127019D-01 DE = 0.309692D-02 CK= 0.695410D-04 DE = -0.953023D-03 BC(INVERT) = 0.153786D+03 0.280170D+03 0.194588D+03 BC(INVERT) = 0.280170D+03 0.524205D+03 0.345345D+03 BC(INVERT) = 0.194588D+03 0.345345D+03 0.440593D+04 CORRELATION MATRIX 0.100000D+01 0.986764D+00 0.100000D+01 0.236395D+00 0.227240D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 7.0902D-04 1 9.3017 0.0088 SHIFT= -0.0452 2 17.8754 0.0162 SHIFT= 0.0921 3 20.8844 0.0471 SHIFT= 0.1157 3 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.224918D+00 -0.134685D+00 -0.289259D-03 CC = -0.134685D+00 0.813231D-01 -0.370496D-04 CC = -0.289259D-03 -0.370496D-04 0.229047D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.382339D-04 DE = -0.307420D-02 CK= 0.137081D-03 DE = 0.287002D-02 CK= 0.528848D-05 DE = -0.933327D-03 BC(INVERT) = 0.758235D+03 0.125630D+04 0.116077D+04 BC(INVERT) = 0.125630D+04 0.209383D+04 0.192524D+04 BC(INVERT) = 0.116077D+04 0.192524D+04 0.614325D+04 CORRELATION MATRIX 0.100000D+01 0.997059D+00 0.100000D+01 0.537832D+00 0.536805D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 8.5674D-04 1 9.5091 0.0236 SHIFT= 0.2073 2 18.2206 0.0392 SHIFT= 0.3452 3 21.2251 0.0672 SHIFT= 0.3408 4 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.264003D+00 -0.202324D+00 -0.208197D-03 CC = -0.202324D+00 0.155709D+00 -0.515410D-04 CC = -0.208197D-03 -0.515410D-04 0.220350D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.734848D-02 DE = -0.310002D-02 CK= -0.556026D-02 DE = 0.331774D-02 CK= -0.474475D-05 DE = -0.902437D-03 BC(INVERT) = 0.130861D+04 0.170091D+04 0.163429D+04 BC(INVERT) = 0.170091D+04 0.221725D+04 0.212573D+04 BC(INVERT) = 0.163429D+04 0.212573D+04 0.657960D+04 CORRELATION MATRIX 0.100000D+01 0.998551D+00 0.100000D+01 0.556959D+00 0.556545D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 6.2137D-04 1 9.6601 0.0225 SHIFT= 0.1510 2 18.3811 0.0293 SHIFT= 0.1606 3 21.3838 0.0504 SHIFT= 0.1587 5 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.302922D+00 -0.246770D+00 -0.268850D-03 CC = -0.246770D+00 0.201694D+00 0.762036D-05 CC = -0.268850D-03 0.762036D-05 0.222006D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.739960D-03 DE = -0.329898D-02 CK= -0.629120D-03 DE = 0.363624D-02 CK= -0.437681D-06 DE = -0.915728D-03 BC(INVERT) = 0.142933D+04 0.174871D+04 0.167090D+04 BC(INVERT) = 0.174871D+04 0.214440D+04 0.204408D+04 BC(INVERT) = 0.167090D+04 0.204408D+04 0.645768D+04 CORRELATION MATRIX 0.100000D+01 0.998843D+00 0.100000D+01 0.549978D+00 0.549296D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 6.1532D-04 1 9.6168 0.0233 SHIFT= -0.0432 2 18.3251 0.0285 SHIFT= -0.0560 3 21.3314 0.0494 SHIFT= -0.0524 6 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.292384D+00 -0.232624D+00 -0.273397D-03 CC = -0.232624D+00 0.185759D+00 0.386336D-05 CC = -0.273397D-03 0.386336D-05 0.225159D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.224094D-03 DE = -0.325655D-02 CK= -0.184105D-03 DE = 0.355483D-02 CK= -0.144703D-06 DE = -0.925685D-03 BC(INVERT) = 0.132941D+04 0.166477D+04 0.158566D+04 BC(INVERT) = 0.166477D+04 0.209012D+04 0.198557D+04 BC(INVERT) = 0.158566D+04 0.198557D+04 0.633262D+04 CORRELATION MATRIX 0.100000D+01 0.998711D+00 0.100000D+01 0.546498D+00 0.545769D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 6.1476D-04 1 9.6080 0.0224 SHIFT= -0.0088 2 18.3131 0.0281 SHIFT= -0.0120 3 21.3203 0.0489 SHIFT= -0.0111 7 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.290303D+00 -0.229697D+00 -0.275311D-03 CC = -0.229697D+00 0.182429D+00 0.361590D-05 CC = -0.275311D-03 0.361590D-05 0.225984D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.211095D-04 DE = -0.324895D-02 CK= -0.185231D-04 DE = 0.353852D-02 CK= -0.650048D-08 DE = -0.928355D-03 BC(INVERT) = 0.130359D+04 0.164132D+04 0.156187D+04 BC(INVERT) = 0.164132D+04 0.207203D+04 0.196643D+04 BC(INVERT) = 0.156187D+04 0.196643D+04 0.629641D+04 CORRELATION MATRIX 0.100000D+01 0.998676D+00 0.100000D+01 0.545164D+00 0.544419D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 6.1469D-04 1 9.6051 0.0222 SHIFT= -0.0029 2 18.3094 0.0280 SHIFT= -0.0037 3 21.3168 0.0488 SHIFT= -0.0035 8 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.289607D+00 -0.228762D+00 -0.275489D-03 CC = -0.228762D+00 0.181388D+00 0.323719D-05 CC = -0.275489D-03 0.323719D-05 0.226195D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.472358D-05 DE = -0.324621D-02 CK= -0.406318D-05 DE = 0.353306D-02 CK= -0.352642D-08 DE = -0.929007D-03 BC(INVERT) = 0.129788D+04 0.163683D+04 0.155730D+04 BC(INVERT) = 0.163683D+04 0.206982D+04 0.196392D+04 BC(INVERT) = 0.155730D+04 0.196392D+04 0.628954D+04 CORRELATION MATRIX 0.100000D+01 0.998667D+00 0.100000D+01 0.545061D+00 0.544313D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 6.1468D-04 1 9.6046 0.0221 SHIFT= -0.0005 2 18.3087 0.0280 SHIFT= -0.0007 3 21.3162 0.0487 SHIFT= -0.0006 9 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 9 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 19 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 0.6035 0.6433 0.6885 0.7287 0.7288 0.6636 0.5531 0.4388 0.3496 0.2864 0.2456 0.2247 0.2179 0.2176 0.2203 0.2248 0.2322 0.2431 0.2585 0.2764 0.2977 0.3236 0.3506 0.3770 0.4020 0.4219 0.4411 0.4576 0.4743 0.4891 0.5037 0.5129 0.5153 0.5114 0.4992 0.4824 0.4574 0.4291 0.4008 2 0.5954 0.6294 0.6709 0.7087 0.7099 0.6499 0.5441 0.4337 0.3483 0.2862 0.2462 0.2254 0.2178 0.2172 0.2197 0.2240 0.2324 0.2441 0.2589 0.2774 0.2977 0.3219 0.3488 0.3741 0.3973 0.4194 0.4374 0.4539 0.4696 0.4834 0.4966 0.5054 0.5079 0.5050 0.4955 0.4807 0.4584 0.4319 0.4080 3 0.5867 0.6130 0.6495 0.6840 0.6857 0.6303 0.5308 0.4267 0.3440 0.2847 0.2467 0.2260 0.2178 0.2171 0.2192 0.2239 0.2335 0.2450 0.2599 0.2773 0.2970 0.3203 0.3451 0.3702 0.3938 0.4148 0.4336 0.4501 0.4637 0.4758 0.4872 0.4956 0.5004 0.4976 0.4898 0.4787 0.4585 0.4366 0.4143 4 0.5726 0.5884 0.6179 0.6480 0.6496 0.5995 0.5091 0.4129 0.3361 0.2811 0.2459 0.2267 0.2184 0.2172 0.2188 0.2250 0.2337 0.2459 0.2619 0.2787 0.2972 0.3182 0.3404 0.3651 0.3883 0.4095 0.4283 0.4437 0.4558 0.4656 0.4769 0.4835 0.4895 0.4903 0.4840 0.4760 0.4602 0.4425 0.4255 5 0.5560 0.5607 0.5822 0.6074 0.6084 0.5642 0.4822 0.3947 0.3256 0.2757 0.2436 0.2264 0.2186 0.2170 0.2199 0.2252 0.2337 0.2486 0.2627 0.2790 0.2959 0.3140 0.3355 0.3582 0.3812 0.4033 0.4221 0.4361 0.4458 0.4544 0.4633 0.4705 0.4766 0.4802 0.4773 0.4728 0.4619 0.4497 0.4384 6 0.5501 0.5492 0.5670 0.5901 0.5910 0.5482 0.4708 0.3861 0.3208 0.2736 0.2428 0.2259 0.2186 0.2173 0.2195 0.2258 0.2353 0.2487 0.2642 0.2801 0.2955 0.3136 0.3341 0.3562 0.3790 0.4006 0.4193 0.4321 0.4429 0.4503 0.4585 0.4647 0.4709 0.4748 0.4749 0.4718 0.4633 0.4530 0.4436 7 0.5434 0.5389 0.5532 0.5743 0.5743 0.5341 0.4589 0.3790 0.3158 0.2707 0.2420 0.2260 0.2187 0.2178 0.2203 0.2258 0.2362 0.2491 0.2647 0.2807 0.2954 0.3123 0.3330 0.3542 0.3766 0.3986 0.4169 0.4311 0.4394 0.4455 0.4534 0.4606 0.4677 0.4712 0.4725 0.4721 0.4650 0.4565 0.4496 8 0.5266 0.5095 0.5141 0.5294 0.5293 0.4927 0.4283 0.3574 0.3018 0.2625 0.2385 0.2245 0.2182 0.2173 0.2197 0.2261 0.2369 0.2509 0.2663 0.2812 0.2949 0.3096 0.3269 0.3463 0.3691 0.3905 0.4097 0.4227 0.4290 0.4331 0.4393 0.4463 0.4532 0.4602 0.4644 0.4686 0.4658 0.4633 0.4627 9 0.5150 0.4901 0.4891 0.5005 0.4983 0.4664 0.4070 0.3431 0.2936 0.2583 0.2363 0.2245 0.2189 0.2179 0.2201 0.2268 0.2377 0.2523 0.2674 0.2816 0.2943 0.3078 0.3236 0.3433 0.3646 0.3875 0.4062 0.4181 0.4223 0.4264 0.4296 0.4371 0.4458 0.4536 0.4605 0.4669 0.4684 0.4693 0.4726 10 0.5020 0.4676 0.4602 0.4668 0.4641 0.4350 0.3823 0.3261 0.2819 0.2522 0.2335 0.2237 0.2186 0.2174 0.2201 0.2272 0.2381 0.2533 0.2684 0.2817 0.2930 0.3046 0.3190 0.3380 0.3588 0.3818 0.3999 0.4110 0.4156 0.4165 0.4207 0.4260 0.4359 0.4459 0.4544 0.4643 0.4693 0.4745 0.4819 11 0.4874 0.4434 0.4289 0.4300 0.4266 0.4014 0.3554 0.3067 0.2697 0.2451 0.2305 0.2229 0.2181 0.2175 0.2202 0.2271 0.2386 0.2545 0.2697 0.2824 0.2918 0.3019 0.3153 0.3318 0.3532 0.3760 0.3942 0.4047 0.4074 0.4075 0.4093 0.4159 0.4252 0.4372 0.4491 0.4621 0.4710 0.4812 0.4934 12 0.4694 0.4144 0.3902 0.3855 0.3807 0.3587 0.3224 0.2836 0.2542 0.2360 0.2261 0.2205 0.2179 0.2174 0.2203 0.2273 0.2397 0.2549 0.2710 0.2829 0.2913 0.2984 0.3099 0.3256 0.3463 0.3683 0.3870 0.3963 0.3960 0.3942 0.3954 0.4015 0.4127 0.4262 0.4417 0.4594 0.4728 0.4885 0.5066 13 0.4205 0.3305 0.2815 0.2603 0.2498 0.2398 0.2273 0.2162 0.2097 0.2101 0.2135 0.2163 0.2170 0.2178 0.2212 0.2293 0.2426 0.2597 0.2761 0.2845 0.2879 0.2902 0.2945 0.3077 0.3263 0.3495 0.3669 0.3732 0.3682 0.3601 0.3564 0.3623 0.3762 0.3971 0.4221 0.4512 0.4800 0.5104 0.5462 14 0.4120 0.3179 0.2657 0.2414 0.2311 0.2226 0.2131 0.2060 0.2033 0.2063 0.2121 0.2161 0.2171 0.2181 0.2216 0.2304 0.2438 0.2610 0.2765 0.2854 0.2884 0.2879 0.2927 0.3049 0.3251 0.3469 0.3645 0.3695 0.3651 0.3550 0.3514 0.3570 0.3720 0.3929 0.4196 0.4504 0.4803 0.5148 0.5529 15 0.4086 0.3118 0.2577 0.2323 0.2212 0.2137 0.2064 0.2008 0.2003 0.2046 0.2109 0.2156 0.2174 0.2184 0.2223 0.2309 0.2445 0.2615 0.2766 0.2856 0.2879 0.2882 0.2928 0.3044 0.3232 0.3461 0.3628 0.3688 0.3612 0.3519 0.3486 0.3539 0.3688 0.3905 0.4169 0.4491 0.4814 0.5160 0.5559 16 0.4056 0.3073 0.2520 0.2259 0.2148 0.2082 0.2012 0.1976 0.1985 0.2037 0.2106 0.2157 0.2172 0.2180 0.2225 0.2311 0.2451 0.2628 0.2778 0.2860 0.2883 0.2888 0.2931 0.3039 0.3235 0.3445 0.3616 0.3668 0.3604 0.3507 0.3472 0.3522 0.3671 0.3897 0.4167 0.4503 0.4825 0.5178 0.5581 17 0.4031 0.3046 0.2496 0.2235 0.2115 0.2051 0.1993 0.1968 0.1974 0.2030 0.2107 0.2155 0.2176 0.2187 0.2230 0.2320 0.2466 0.2635 0.2780 0.2864 0.2886 0.2889 0.2934 0.3041 0.3230 0.3454 0.3614 0.3668 0.3594 0.3499 0.3459 0.3517 0.3667 0.3884 0.4175 0.4485 0.4804 0.5174 0.5574 18 0.3978 0.3008 0.2469 0.2200 0.2075 0.2017 0.1978 0.1969 0.2002 0.2072 0.2146 0.2187 0.2206 0.2227 0.2290 0.2391 0.2539 0.2697 0.2828 0.2904 0.2922 0.2925 0.2970 0.3100 0.3273 0.3481 0.3615 0.3640 0.3571 0.3475 0.3435 0.3502 0.3655 0.3884 0.4170 0.4499 0.4842 0.5219 0.5641 19 0.3846 0.2972 0.2500 0.2255 0.2126 0.2060 0.2027 0.2052 0.2104 0.2152 0.2203 0.2241 0.2263 0.2311 0.2401 0.2531 0.2692 0.2832 0.2926 0.2969 0.2988 0.3027 0.3128 0.3285 0.3445 0.3588 0.3639 0.3593 0.3507 0.3438 0.3433 0.3530 0.3702 0.3936 0.4216 0.4551 0.4890 0.5298 0.5749 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 19 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 0.0000 0.0000 0.0005 0.0004 0.0008 0.0017 0.0014 0.0013 0.0012 0.0006 0.0004 0.0002 -0.0002 -0.0001 -0.0002 -0.0003 0.0002 0.0002 -0.0001 0.0002 0.0003 0.0001 0.0004 0.0004 -0.0003 0.0004 -0.0003 0.0001 0.0000 -0.0002 -0.0003 -0.0005 -0.0002 -0.0005 -0.0002 -0.0001 0.0000 -0.0002 0.0003 2 0.0003 0.0000 -0.0001 -0.0001 -0.0003 -0.0007 -0.0004 0.0001 -0.0006 -0.0002 0.0001 0.0001 0.0001 0.0002 0.0001 0.0004 0.0003 0.0000 0.0002 -0.0003 -0.0001 0.0002 -0.0005 0.0000 0.0009 -0.0004 0.0003 0.0001 -0.0001 -0.0004 -0.0002 -0.0004 0.0004 0.0003 -0.0004 -0.0001 -0.0004 0.0004 -0.0007 3 -0.0005 -0.0004 -0.0004 -0.0002 -0.0005 -0.0012 -0.0010 -0.0014 -0.0007 -0.0005 -0.0005 -0.0001 0.0003 0.0001 0.0003 0.0005 -0.0006 -0.0001 0.0001 0.0003 0.0001 -0.0001 0.0000 -0.0001 0.0000 0.0002 0.0001 -0.0004 0.0000 0.0002 0.0010 0.0007 -0.0001 0.0011 0.0007 0.0000 0.0003 -0.0003 0.0003 4 -0.0004 -0.0004 -0.0009 -0.0008 -0.0009 -0.0011 -0.0013 -0.0015 -0.0006 -0.0004 -0.0005 -0.0004 -0.0001 0.0000 0.0006 -0.0004 0.0000 0.0004 -0.0003 -0.0001 -0.0006 -0.0006 0.0003 -0.0006 -0.0006 -0.0002 -0.0001 -0.0003 -0.0002 0.0003 -0.0006 0.0004 -0.0006 -0.0009 0.0002 0.0002 0.0003 0.0003 0.0005 5 0.0008 0.0005 -0.0001 -0.0001 -0.0001 -0.0006 -0.0002 -0.0003 -0.0003 0.0000 0.0001 -0.0002 0.0000 0.0003 -0.0005 -0.0001 0.0009 -0.0007 0.0005 0.0004 0.0001 0.0007 0.0004 0.0003 0.0001 -0.0001 -0.0001 0.0004 0.0009 0.0005 0.0003 0.0004 0.0003 -0.0008 0.0002 0.0007 0.0005 0.0003 0.0000 6 0.0000 0.0006 0.0002 0.0000 -0.0001 0.0002 -0.0003 0.0005 -0.0002 -0.0004 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0005 -0.0003 -0.0002 -0.0004 -0.0003 0.0001 -0.0002 -0.0002 -0.0002 -0.0004 -0.0001 0.0001 0.0013 -0.0002 -0.0001 -0.0002 0.0006 0.0008 0.0004 -0.0003 0.0006 0.0000 0.0000 0.0002 7 0.0005 0.0002 0.0001 -0.0001 0.0003 -0.0001 0.0006 0.0003 0.0001 0.0000 -0.0002 -0.0001 -0.0001 -0.0005 -0.0007 -0.0003 -0.0008 0.0000 -0.0003 -0.0006 -0.0001 0.0000 -0.0010 -0.0007 -0.0006 -0.0005 0.0000 -0.0005 -0.0002 0.0003 -0.0002 -0.0004 -0.0008 0.0001 -0.0005 -0.0008 -0.0010 -0.0007 -0.0008 8 0.0001 0.0004 0.0012 0.0010 0.0005 0.0016 0.0006 0.0008 0.0010 0.0010 0.0003 0.0006 0.0003 0.0001 0.0000 0.0000 -0.0004 -0.0001 -0.0002 -0.0003 -0.0004 -0.0004 0.0000 0.0008 0.0001 0.0009 0.0003 0.0000 0.0003 0.0007 0.0003 -0.0001 0.0009 0.0006 0.0004 -0.0001 0.0003 0.0002 -0.0003 9 0.0000 0.0000 0.0005 0.0002 0.0010 0.0005 0.0005 0.0003 -0.0002 0.0000 0.0001 -0.0001 -0.0004 -0.0005 -0.0002 -0.0003 -0.0004 -0.0004 -0.0002 -0.0001 -0.0004 -0.0007 -0.0002 -0.0005 -0.0001 -0.0006 -0.0008 -0.0008 0.0003 -0.0007 0.0009 -0.0002 -0.0003 0.0001 -0.0004 -0.0003 -0.0007 -0.0006 -0.0009 10 -0.0001 0.0003 0.0005 0.0006 0.0008 0.0009 0.0010 0.0003 0.0004 -0.0001 0.0002 -0.0001 -0.0002 0.0002 0.0000 -0.0002 0.0001 -0.0001 0.0001 0.0003 0.0002 0.0002 0.0006 -0.0001 0.0005 -0.0001 0.0003 0.0003 -0.0005 0.0001 -0.0005 0.0005 -0.0001 -0.0002 0.0004 0.0002 0.0000 0.0001 0.0002 11 -0.0004 -0.0004 -0.0007 -0.0001 -0.0004 -0.0005 0.0001 0.0003 0.0001 -0.0001 -0.0001 -0.0005 0.0002 0.0001 0.0002 0.0005 0.0006 0.0000 0.0002 0.0002 0.0007 0.0003 0.0000 0.0007 0.0004 0.0000 0.0000 -0.0002 -0.0007 -0.0011 -0.0005 -0.0011 -0.0001 -0.0003 -0.0003 0.0000 0.0002 0.0000 0.0004 12 -0.0003 -0.0014 -0.0009 -0.0007 -0.0012 -0.0003 -0.0005 -0.0003 0.0001 0.0001 0.0002 0.0006 0.0002 0.0004 0.0005 0.0010 0.0007 0.0013 0.0006 0.0005 0.0002 0.0007 0.0002 0.0004 0.0004 0.0008 0.0001 0.0000 0.0005 -0.0001 -0.0004 -0.0006 -0.0005 0.0001 0.0000 -0.0002 0.0006 0.0007 0.0012 13 -0.0016 -0.0015 -0.0014 -0.0020 -0.0016 -0.0013 -0.0013 -0.0010 -0.0001 0.0002 0.0004 0.0005 0.0005 0.0004 0.0008 0.0011 0.0014 0.0012 0.0001 0.0009 0.0009 0.0001 0.0012 0.0003 0.0010 0.0002 0.0001 0.0000 -0.0003 -0.0004 0.0002 -0.0001 0.0001 -0.0003 -0.0001 0.0001 -0.0001 0.0011 0.0011 14 0.0000 -0.0002 -0.0004 -0.0002 -0.0007 -0.0004 -0.0001 -0.0001 0.0001 0.0003 0.0001 0.0000 0.0002 0.0001 0.0005 0.0003 0.0006 0.0006 0.0004 0.0003 0.0000 0.0012 0.0010 0.0006 -0.0004 0.0002 -0.0003 0.0005 -0.0010 0.0000 0.0000 0.0000 -0.0006 -0.0001 -0.0003 -0.0002 0.0004 -0.0003 -0.0003 15 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0003 0.0000 0.0002 0.0004 0.0001 -0.0001 -0.0002 0.0000 0.0000 0.0002 0.0004 0.0005 0.0001 0.0003 0.0003 -0.0001 -0.0002 0.0001 -0.0004 0.0000 -0.0004 0.0009 0.0006 0.0001 0.0003 0.0001 0.0001 0.0010 0.0005 -0.0003 -0.0001 -0.0006 16 0.0008 0.0010 0.0011 0.0012 0.0009 0.0005 0.0009 0.0005 -0.0001 -0.0001 0.0001 -0.0002 0.0000 0.0002 -0.0002 -0.0002 -0.0002 -0.0008 -0.0005 -0.0002 -0.0003 -0.0007 -0.0010 -0.0004 -0.0010 0.0004 0.0003 0.0006 0.0005 0.0004 -0.0002 0.0004 0.0003 -0.0003 0.0003 -0.0011 -0.0011 -0.0009 -0.0012 17 0.0020 0.0017 0.0010 0.0007 0.0011 0.0008 0.0006 -0.0003 -0.0001 0.0000 -0.0002 -0.0001 -0.0004 -0.0005 -0.0008 -0.0011 -0.0017 -0.0014 -0.0006 -0.0007 -0.0006 -0.0011 -0.0017 -0.0011 -0.0010 -0.0010 0.0000 -0.0001 0.0007 0.0004 0.0002 -0.0001 -0.0003 0.0002 -0.0010 0.0005 0.0010 -0.0001 0.0003 18 -0.0014 -0.0006 -0.0004 0.0000 0.0003 -0.0001 -0.0005 0.0000 -0.0003 -0.0011 -0.0013 -0.0006 -0.0004 -0.0002 -0.0008 -0.0007 -0.0007 -0.0005 -0.0003 -0.0009 -0.0008 -0.0001 0.0010 0.0007 0.0012 0.0003 -0.0001 -0.0007 -0.0012 -0.0007 0.0002 0.0003 0.0007 0.0006 0.0003 0.0006 -0.0002 0.0002 0.0004 19 0.0005 0.0002 0.0001 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0001 0.0004 0.0004 0.0002 0.0001 0.0001 0.0003 0.0002 0.0003 0.0002 0.0001 0.0003 0.0003 0.0000 -0.0003 -0.0002 -0.0004 -0.0001 0.0000 0.0002 0.0004 0.0002 -0.0001 -0.0001 -0.0002 -0.0002 -0.0001 -0.0002 0.0001 -0.0001 -0.0001 ***************************************************************************************************************************** STATISTICAL ANALYSIS OF RESIDUALS - - - EACH SPECTRUM HAS 36 DEGREES OF FREEDOM SOLN. ARITH. MEAN MEAN DEVIAT. STAND. DEV. VARIANCE SKEWNESS CURTOSIS ERROR SQ.SUM RFACTOR 1 1.88415D-04 3.87021D-04 5.73577D-04 3.28991D-07 1.90452D+00 4.90416D+00 1.18437D-05 1.23512D-03 2 -3.79501D-05 2.66706D-04 3.48301D-04 1.21313D-07 -2.08577D-01 2.75253D+00 4.36728D-06 7.59421D-04 3 -6.48381D-05 4.01305D-04 5.47990D-04 3.00293D-07 -5.02091D-01 3.07646D+00 1.08106D-05 1.21420D-03 4 -3.08458D-04 4.89707D-04 6.18645D-04 3.82722D-07 -1.34136D+00 2.62547D+00 1.37780D-05 1.40315D-03 5 1.41049D-04 3.46912D-04 4.45878D-04 1.98807D-07 7.13570D-01 2.22711D+00 7.15707D-06 1.03979D-03 6 3.04364D-05 2.66754D-04 3.82020D-04 1.45939D-07 1.45856D+00 4.63088D+00 5.25381D-06 9.01159D-04 7 -2.59416D-04 3.95004D-04 5.12317D-04 2.62468D-07 -1.20074D+00 2.11159D+00 9.44886D-06 1.22085D-03 8 3.29690D-04 4.51390D-04 6.05775D-04 3.66963D-07 1.50679D+00 2.85268D+00 1.32107D-05 1.48966D-03 9 -1.68312D-04 4.05365D-04 5.03604D-04 2.53617D-07 -3.48062D-01 2.05737D+00 9.13022D-06 1.26230D-03 10 1.77062D-04 2.91763D-04 3.94901D-04 1.55947D-07 1.34480D+00 3.04398D+00 5.61408D-06 1.01367D-03 11 -5.74429D-05 3.32469D-04 4.49715D-04 2.02244D-07 -8.53436D-01 3.08367D+00 7.28078D-06 1.18342D-03 12 1.26931D-04 5.02768D-04 6.42393D-04 4.12669D-07 2.27699D-01 2.43359D+00 1.48561D-05 1.74355D-03 13 1.89592D-05 6.89741D-04 9.21992D-04 8.50069D-07 -5.06417D-01 2.26761D+00 3.06025D-05 2.71359D-03 14 4.87140D-05 3.40435D-04 4.56789D-04 2.08657D-07 5.83250D-01 3.10135D+00 7.51164D-06 1.35825D-03 15 9.66527D-05 2.44748D-04 3.47940D-04 1.21062D-07 1.24350D+00 3.80635D+00 4.35823D-06 1.04027D-03 16 -4.86662D-06 5.48112D-04 6.83407D-04 4.67045D-07 -1.14829D-01 2.01299D+00 1.68136D-05 2.04857D-03 17 -1.23458D-04 6.96616D-04 9.04229D-04 8.17631D-07 -1.56285D-01 2.39808D+00 2.94347D-05 2.71573D-03 18 -2.00569D-04 5.43020D-04 6.78575D-04 4.60464D-07 -6.57938D-01 2.13983D+00 1.65767D-05 2.02876D-03 19 6.70587D-05 1.81433D-04 2.26702D-04 5.13939D-08 6.58889D-01 2.13800D+00 1.85018D-06 6.66190D-04 ***************************************************************************************************************************** 741 -1.79397D-08 4.09540D-04 6.14681D-04 3.77833D-07 -9.30882D-02 3.04497D+00 2.19899D-04 1.42071D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 0.0000E-01 0.0000E-01 3.4585E-05 0.0000E-01 SOLN. 2 0.0000E-01 0.0000E-01 2.9303E-05 0.0000E-01 SOLN. 3 0.0000E-01 0.0000E-01 2.3878E-05 0.0000E-01 SOLN. 4 0.0000E-01 0.0000E-01 1.7452E-05 0.0000E-01 SOLN. 5 0.0000E-01 0.0000E-01 1.2294E-05 0.0000E-01 SOLN. 6 0.0000E-01 0.0000E-01 1.0543E-05 0.0000E-01 SOLN. 7 0.0000E-01 0.0000E-01 9.1325E-06 0.0000E-01 SOLN. 8 0.0000E-01 0.0000E-01 6.0846E-06 0.0000E-01 SOLN. 9 0.0000E-01 0.0000E-01 4.5557E-06 0.0000E-01 SOLN. 10 0.0000E-01 0.0000E-01 3.2270E-06 0.0000E-01 SOLN. 11 0.0000E-01 0.0000E-01 2.1145E-06 0.0000E-01 SOLN. 12 0.0000E-01 0.0000E-01 1.1786E-06 0.0000E-01 SOLN. 13 0.0000E-01 0.0000E-01 5.4569E-08 0.0000E-01 SOLN. 14 0.0000E-01 0.0000E-01 1.7913E-08 0.0000E-01 SOLN. 15 0.0000E-01 0.0000E-01 7.0021E-09 0.0000E-01 SOLN. 16 0.0000E-01 0.0000E-01 2.9316E-09 0.0000E-01 SOLN. 17 0.0000E-01 0.0000E-01 1.4136E-09 0.0000E-01 SOLN. 18 0.0000E-01 0.0000E-01 7.7237E-16 0.0000E-01 SOLN. 19 0.0000E-01 0.0000E-01 3.0392E-17 0.0000E-01 NSPECIES 1 2 3 SOLN. 1 3.3845E-06 4.1646E-08 1.0305E-15 SOLN. 2 8.3853E-06 3.0171E-07 2.1831E-14 SOLN. 3 1.3171E-05 9.1344E-07 1.2740E-13 SOLN. 4 1.8132E-05 2.3687E-06 6.2230E-13 SOLN. 5 2.1100E-05 4.5538E-06 1.9763E-12 SOLN. 6 2.1756E-05 5.6450E-06 2.9454E-12 SOLN. 7 2.2090E-05 6.7185E-06 4.1092E-12 SOLN. 8 2.1920E-05 9.9293E-06 9.0449E-12 SOLN. 9 2.1094E-05 1.2281E-05 1.4379E-11 SOLN. 10 1.9652E-05 1.5048E-05 2.3172E-11 SOLN. 11 1.7532E-05 1.8277E-05 3.8316E-11 SOLN. 12 1.4454E-05 2.2287E-05 6.9110E-11 SOLN. 13 3.8420E-06 3.4012E-05 6.0550E-10 SOLN. 14 2.2531E-06 3.5634E-05 1.1333E-09 SOLN. 15 1.4251E-06 3.6468E-05 1.8767E-09 SOLN. 16 9.2835E-07 3.6965E-05 2.9599E-09 SOLN. 17 6.4703E-07 3.7239E-05 4.3101E-09 SOLN. 18 4.5023E-10 3.3000E-05 4.8640E-06 SOLN. 19 7.5053E-11 2.3305E-05 1.4552E-05 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES 10hy(1)H(1) HEADING 2#REFERS TO THE SPECIES 10hy(1)H(2) HEADING 3#REFERS TO THE SPECIES 10hy(1)H(3) HEADING 4#REFERS TO THE SPECIES 10hy WAVELENGTH 1 2 3 4 275.12 1.4779D+04 1.0620D+04 9.4571D+03 1.5989D+04 277.24 1.4900D+04 7.9628D+03 7.6836D+03 1.7132D+04 279.36 1.5476D+04 6.4581D+03 6.8465D+03 1.8399D+04 281.48 1.6190D+04 5.7361D+03 6.3119D+03 1.9490D+04 283.60 1.6303D+04 5.4247D+03 5.9164D+03 1.9494D+04 285.72 1.5242D+04 5.2616D+03 5.7335D+03 1.7739D+04 287.84 1.3148D+04 5.1367D+03 5.7122D+03 1.4740D+04 289.96 1.0801D+04 5.0886D+03 5.9510D+03 1.1660D+04 292.08 8.9103D+03 5.1423D+03 6.2261D+03 9.2657D+03 294.20 7.5156D+03 5.3199D+03 6.2943D+03 7.5559D+03 296.32 6.5924D+03 5.5349D+03 6.3045D+03 6.4625D+03 298.44 6.0578D+03 5.6781D+03 6.3188D+03 5.9029D+03 300.56 5.7858D+03 5.7310D+03 6.3845D+03 5.7224D+03 302.68 5.7199D+03 5.7589D+03 6.6654D+03 5.7214D+03 304.80 5.7581D+03 5.8679D+03 7.1181D+03 5.7924D+03 306.92 5.9121D+03 6.0971D+03 7.6434D+03 5.9048D+03 309.04 6.1630D+03 6.4678D+03 8.1611D+03 6.1094D+03 311.16 6.5320D+03 6.9230D+03 8.3862D+03 6.3887D+03 313.28 6.9374D+03 7.3260D+03 8.3783D+03 6.7847D+03 315.40 7.3818D+03 7.5444D+03 8.3377D+03 7.2667D+03 317.52 7.8183D+03 7.5955D+03 8.3895D+03 7.8424D+03 319.64 8.3027D+03 7.5830D+03 8.6574D+03 8.5385D+03 321.76 8.8610D+03 7.6778D+03 9.1744D+03 9.2728D+03 323.88 9.4552D+03 7.9702D+03 9.7959D+03 9.9792D+03 326.00 1.0055D+04 8.4706D+03 1.0077D+04 1.0622D+04 328.12 1.0655D+04 9.0611D+03 1.0140D+04 1.1155D+04 330.24 1.1169D+04 9.5088D+03 9.7817D+03 1.1641D+04 332.36 1.1558D+04 9.6460D+03 9.2589D+03 1.2090D+04 334.48 1.1815D+04 9.4640D+03 8.9703D+03 1.2544D+04 336.60 1.2031D+04 9.1952D+03 8.9167D+03 1.2948D+04 338.72 1.2239D+04 9.0794D+03 9.0473D+03 1.3346D+04 340.84 1.2407D+04 9.2255D+03 9.4753D+03 1.3588D+04 342.96 1.2569D+04 9.6214D+03 1.0014D+04 1.3651D+04 345.08 1.2640D+04 1.0215D+04 1.0676D+04 1.3522D+04 347.20 1.2580D+04 1.0965D+04 1.1404D+04 1.3185D+04 349.32 1.2482D+04 1.1838D+04 1.2300D+04 1.2709D+04 351.44 1.2170D+04 1.2715D+04 1.3245D+04 1.2019D+04 353.56 1.1829D+04 1.3684D+04 1.4492D+04 1.1227D+04 355.68 1.1500D+04 1.4775D+04 1.5833D+04 1.0457D+04 1Titrace Sylva Bordovska STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 3 4 275.12 1.8234D+01 1.0150D+01 5.9705D+01 1.8151D+01 277.24 1.7118D+01 9.5291D+00 5.6051D+01 1.7040D+01 279.36 1.6670D+01 9.2797D+00 5.4583D+01 1.6594D+01 281.48 1.6235D+01 9.0375D+00 5.3159D+01 1.6161D+01 283.60 1.8115D+01 1.0084D+01 5.9314D+01 1.8032D+01 285.72 1.9991D+01 1.1128D+01 6.5456D+01 1.9899D+01 287.84 1.7904D+01 9.9668D+00 5.8625D+01 1.7823D+01 289.96 1.6170D+01 9.0015D+00 5.2947D+01 1.6096D+01 292.08 1.1345D+01 6.3155D+00 3.7148D+01 1.1293D+01 294.20 1.0164D+01 5.6579D+00 3.3280D+01 1.0117D+01 296.32 9.7357D+00 5.4195D+00 3.1878D+01 9.6912D+00 298.44 7.7018D+00 4.2873D+00 2.5218D+01 7.6666D+00 300.56 6.1874D+00 3.4443D+00 2.0259D+01 6.1591D+00 302.68 6.4639D+00 3.5982D+00 2.1165D+01 6.4343D+00 304.80 1.0816D+01 6.0207D+00 3.5414D+01 1.0766D+01 306.92 1.2932D+01 7.1986D+00 4.2342D+01 1.2872D+01 309.04 1.6824D+01 9.3651D+00 5.5086D+01 1.6747D+01 311.16 1.5030D+01 8.3669D+00 4.9214D+01 1.4962D+01 313.28 8.1233D+00 4.5220D+00 2.6598D+01 8.0861D+00 315.40 1.0450D+01 5.8171D+00 3.4216D+01 1.0402D+01 317.52 1.0227D+01 5.6928D+00 3.3485D+01 1.0180D+01 319.64 1.2783D+01 7.1158D+00 4.1856D+01 1.2724D+01 321.76 1.7027D+01 9.4784D+00 5.5752D+01 1.6949D+01 323.88 1.2617D+01 7.0232D+00 4.1311D+01 1.2559D+01 326.00 1.4580D+01 8.1164D+00 4.7741D+01 1.4514D+01 328.12 1.0890D+01 6.0623D+00 3.5659D+01 1.0841D+01 330.24 6.0610D+00 3.3739D+00 1.9846D+01 6.0333D+00 332.36 1.1502D+01 6.4030D+00 3.7663D+01 1.1450D+01 334.48 1.3732D+01 7.6441D+00 4.4963D+01 1.3669D+01 336.60 1.1384D+01 6.3373D+00 3.7276D+01 1.1332D+01 338.72 1.0066D+01 5.6032D+00 3.2958D+01 1.0020D+01 340.84 1.1153D+01 6.2084D+00 3.6518D+01 1.1102D+01 342.96 1.1371D+01 6.3296D+00 3.7231D+01 1.1319D+01 345.08 1.1580D+01 6.4459D+00 3.7915D+01 1.1527D+01 347.20 1.0685D+01 5.9482D+00 3.4987D+01 1.0636D+01 349.32 1.0724D+01 5.9698D+00 3.5115D+01 1.0675D+01 351.44 1.2592D+01 7.0098D+00 4.1232D+01 1.2535D+01 353.56 1.0879D+01 6.0560D+00 3.5621D+01 1.0829D+01 355.68 1.5395D+01 8.5699D+00 5.0409D+01 1.5325D+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 10hy CHARACTER 1 IS USED TO REPRESENT THE SPECIES 10hy(1)H(1) CHARACTER 2 IS USED TO REPRESENT THE SPECIES 10hy(1)H(2) CHARACTER 3 IS USED TO REPRESENT THE SPECIES 10hy(1)H(3) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 275.12 * 1 L S *-2.7492D-05 277.24 * 1 L S * 3.0188D-05 279.36 * 1 L S * 5.1546D-04 281.48 * 1 L S * 4.0826D-04 283.60 * 1 L S * 8.3077D-04 285.72 * 1 + + + + L S + + + + + * 1.7351D-03 287.84 * 1 L S * 1.4298D-03 289.96 * 1 L S * 1.2786D-03 292.08 * 1 L S * 1.2115D-03 294.20 *1 L S * 6.1515D-04 296.32 *1 L S * 4.3023D-04 298.44 *1 L S * 1.5836D-04 300.56 *1 LS *-1.9315D-04 302.68 *1 LS *-1.2449D-04 304.80 *1 L S *-2.4044D-04 306.92 *1 + L S + + + + + + + + *-2.7279D-04 309.04 *1 L S * 2.0727D-04 311.16 *1 LS * 2.2253D-04 313.28 *1 LS *-9.6149D-05 315.40 *1 L S * 1.7123D-04 317.52 *1 L S * 2.6966D-04 319.64 * 1 L S * 1.2968D-04 321.76 * 1 L S * 3.8176D-04 323.88 * 1 L S * 4.1589D-04 326.00 * 1 L S *-2.7645D-04 328.12 * 1 + + L + + + + + + + * 3.8571D-04 330.24 * 1 L S *-2.8295D-04 332.36 * 1 L S * 5.7862D-05 334.48 * 1 L S *-4.9170D-05 336.60 * 1 L S *-1.7707D-04 338.72 * 1 L S *-3.2669D-04 340.84 * 1 L S *-5.2999D-04 342.96 * 1 L S *-2.3524D-04 345.08 * 1 L S *-5.1470D-04 347.20 * 1 L S *-1.7867D-04 349.32 * 1 + + + L S + + + + + + *-1.4302D-04 351.44 * 1 L S *-2.2043D-05 353.56 * 1 L S *-1.8231D-04 355.68 * 1 L S * 3.3606D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 5.7358D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 275.120 0.000 0.000 91.637 0.000 8.289 0.073 0.000 277.240 0.000 0.000 92.109 0.000 7.839 0.052 0.000 279.360 0.000 0.000 92.358 0.000 7.603 0.039 0.000 281.480 0.000 0.000 92.452 0.000 7.515 0.033 0.000 283.600 0.000 0.000 92.406 0.000 7.563 0.031 0.000 285.720 0.000 0.000 92.213 0.000 7.754 0.033 0.000 287.840 0.000 0.000 91.936 0.000 8.025 0.039 0.000 289.960 0.000 0.000 91.645 0.000 8.307 0.048 0.000 292.080 0.000 0.000 91.343 0.000 8.596 0.061 0.000 294.200 0.000 0.000 91.059 0.000 8.863 0.077 0.000 296.320 0.000 0.000 90.838 0.000 9.068 0.094 0.000 298.440 0.000 0.000 90.778 0.000 9.117 0.105 0.000 300.560 0.000 0.000 90.897 0.000 8.994 0.110 0.000 302.680 0.000 0.000 90.988 0.000 8.902 0.110 0.000 304.800 0.000 0.000 91.033 0.000 8.856 0.111 0.000 306.920 0.000 0.000 90.973 0.000 8.914 0.113 0.000 309.040 0.000 0.000 90.910 0.000 8.974 0.116 0.000 311.160 0.000 0.000 90.797 0.000 9.085 0.118 0.000 313.280 0.000 0.000 90.797 0.000 9.085 0.118 0.000 315.400 0.000 0.000 90.855 0.000 9.032 0.114 0.000 317.520 0.000 0.000 91.015 0.000 8.879 0.106 0.000 319.640 0.000 0.000 91.222 0.000 8.680 0.098 0.000 321.760 0.000 0.000 91.365 0.000 8.544 0.091 0.000 323.880 0.000 0.000 91.434 0.000 8.478 0.088 0.000 326.000 0.000 0.000 91.441 0.000 8.471 0.088 0.000 328.120 0.000 0.000 91.370 0.000 8.540 0.089 0.000 330.240 0.000 0.000 91.334 0.000 8.576 0.090 0.000 332.360 0.000 0.000 91.364 0.000 8.548 0.088 0.000 334.480 0.000 0.000 91.484 0.000 8.432 0.083 0.000 336.600 0.000 0.000 91.593 0.000 8.329 0.078 0.000 338.720 0.000 0.000 91.696 0.000 8.229 0.075 0.000 340.840 0.000 0.000 91.729 0.000 8.196 0.075 0.000 342.960 0.000 0.000 91.663 0.000 8.259 0.078 0.000 345.080 0.000 0.000 91.543 0.000 8.374 0.083 0.000 347.200 0.000 0.000 91.376 0.000 8.532 0.092 0.000 349.320 0.000 0.000 91.138 0.000 8.759 0.102 0.000 351.440 0.000 0.000 90.879 0.000 9.005 0.116 0.000 353.560 0.000 0.000 90.533 0.000 9.334 0.133 0.000 355.680 0.000 0.000 90.145 0.000 9.702 0.153 0.000 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 275.12 * 1 L S * 2.5891D-04 277.24 * 1 L S * 1.4996D-05 279.36 * 1 L S *-6.8290D-05 281.48 * 1 L S *-5.8996D-05 283.60 * 1 L S *-3.2909D-04 285.72 * 1+ + + L + S + + + + + *-6.8361D-04 287.84 * 1 L S *-3.6474D-04 289.96 * 1 L S * 7.6542D-05 292.08 * 1 L S *-5.6958D-04 294.20 * 1 L S *-1.6188D-04 296.32 * 1 L S * 8.9786D-05 298.44 * 1 L S * 1.1963D-04 300.56 * 1 L S * 1.2012D-04 302.68 * 1 L S * 1.5098D-04 304.80 * 1 L S * 9.1981D-05 306.92 * 1 + L S + + + + + + + + * 4.2956D-04 309.04 * 1 L S * 2.6591D-04 311.16 * 1 L S *-2.4374D-05 313.28 * 1 L ET * 2.4790D-04 315.40 * 1 L S *-2.5396D-04 317.52 * 1 L S *-5.9638D-05 319.64 * 1 L S * 1.7464D-04 321.76 * 1 L S *-4.6359D-04 323.88 * 1 L S *-3.3674D-05 326.00 * 1 L S * 8.7324D-04 328.12 * 1 + + L + + + + + + + *-4.1509D-04 330.24 * 1 L S * 2.7397D-04 332.36 * 1 L S * 1.4310D-04 334.48 * 1 L S *-8.2473D-05 336.60 * 1 L S *-3.5243D-04 338.72 * 1 L S *-1.6985D-04 340.84 * 1 L S *-3.7761D-04 342.96 * 1 L S * 4.4964D-04 345.08 * 1 L S * 2.8927D-04 347.20 * 1 L S *-3.5982D-04 349.32 * 1 + + L + S + + + + + + *-5.1550D-05 351.44 * 1 L S *-3.5550D-04 353.56 * 1 L S * 3.9056D-04 355.68 * 1 L S *-7.0503D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 3.4830D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 275.120 0.000 0.000 78.657 0.000 20.806 0.538 0.000 277.240 0.000 0.000 79.767 0.000 19.851 0.382 0.000 279.360 0.000 0.000 80.365 0.000 19.344 0.290 0.000 281.480 0.000 0.000 80.598 0.000 19.158 0.244 0.000 283.600 0.000 0.000 80.503 0.000 19.266 0.231 0.000 285.720 0.000 0.000 80.068 0.000 19.687 0.245 0.000 287.840 0.000 0.000 79.439 0.000 20.276 0.285 0.000 289.960 0.000 0.000 78.768 0.000 20.878 0.354 0.000 292.080 0.000 0.000 78.070 0.000 21.484 0.446 0.000 294.200 0.000 0.000 77.407 0.000 22.032 0.561 0.000 296.320 0.000 0.000 76.880 0.000 22.442 0.678 0.000 298.440 0.000 0.000 76.712 0.000 22.528 0.760 0.000 300.560 0.000 0.000 76.944 0.000 22.262 0.793 0.000 302.680 0.000 0.000 77.134 0.000 22.067 0.799 0.000 304.800 0.000 0.000 77.226 0.000 21.968 0.806 0.000 306.920 0.000 0.000 77.093 0.000 22.088 0.820 0.000 309.040 0.000 0.000 76.949 0.000 22.212 0.839 0.000 311.160 0.000 0.000 76.703 0.000 22.441 0.856 0.000 313.280 0.000 0.000 76.704 0.000 22.443 0.853 0.000 315.400 0.000 0.000 76.842 0.000 22.337 0.821 0.000 317.520 0.000 0.000 77.205 0.000 22.025 0.770 0.000 319.640 0.000 0.000 77.676 0.000 21.614 0.710 0.000 321.760 0.000 0.000 78.005 0.000 21.330 0.665 0.000 323.880 0.000 0.000 78.164 0.000 21.193 0.643 0.000 326.000 0.000 0.000 78.180 0.000 21.178 0.642 0.000 328.120 0.000 0.000 78.023 0.000 21.325 0.653 0.000 330.240 0.000 0.000 77.944 0.000 21.400 0.656 0.000 332.360 0.000 0.000 78.016 0.000 21.344 0.641 0.000 334.480 0.000 0.000 78.290 0.000 21.102 0.608 0.000 336.600 0.000 0.000 78.542 0.000 20.884 0.574 0.000 338.720 0.000 0.000 78.775 0.000 20.673 0.552 0.000 340.840 0.000 0.000 78.848 0.000 20.601 0.551 0.000 342.960 0.000 0.000 78.695 0.000 20.734 0.571 0.000 345.080 0.000 0.000 78.415 0.000 20.976 0.610 0.000 347.200 0.000 0.000 78.028 0.000 21.304 0.668 0.000 349.320 0.000 0.000 77.481 0.000 21.776 0.743 0.000 351.440 0.000 0.000 76.885 0.000 22.277 0.837 0.000 353.560 0.000 0.000 76.101 0.000 22.944 0.955 0.000 355.680 0.000 0.000 75.230 0.000 23.675 1.094 0.000 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 275.12 * 1 L TE *-5.2608D-04 277.24 * 1 L S *-4.1350D-04 279.36 * 1 L S *-4.1298D-04 281.48 * 1 L S *-1.8906D-04 283.60 * 1 L S *-5.2926D-04 285.72 * + 1 + +L + S + + + + + *-1.1740D-03 287.84 * 1 L S *-1.0013D-03 289.96 * 1 L S *-1.3518D-03 292.08 * 1 L S *-6.8493D-04 294.20 * 1 L S *-4.5443D-04 296.32 * 1 L S *-4.6909D-04 298.44 * 1 L S *-9.1852D-05 300.56 * 1 L S * 2.9472D-04 302.68 * 1 L S * 6.4893D-05 304.80 * 1 L S * 3.1379D-04 306.92 * 1 + S + + + + + + + + * 5.0265D-04 309.04 * 1 L S *-5.6074D-04 311.16 * 1 L S *-1.1198D-04 313.28 * 1 L S * 1.3392D-04 315.40 * 1 L S * 3.4782D-04 317.52 * 1 L S * 1.2753D-04 319.64 * 1 L S *-1.0137D-04 321.76 * 1 L S * 1.0026D-05 323.88 * 1 L S *-1.0862D-04 326.00 * 1 L S *-3.8741D-05 328.12 * + L+ + + + + + + + * 2.0751D-04 330.24 * 1 L S * 1.2822D-04 332.36 * 1 L TE *-4.3205D-04 334.48 * 1 L S * 4.2448D-05 336.60 * 1 L S * 1.9638D-04 338.72 * 1 L S * 9.6985D-04 340.84 * 1 L S * 7.3508D-04 342.96 * 1 L S *-1.2078D-04 345.08 * 1 L S * 1.1107D-03 347.20 * 1 L S * 7.1023D-04 349.32 * + 1 + L + S + + + + + + *-4.9198D-05 351.44 * 1 L S * 3.4506D-04 353.56 * 1 L S *-2.6801D-04 355.68 * 1 L S * 3.2033D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 5.4799D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 275.120 0.000 0.000 65.136 0.000 33.209 1.655 0.000 277.240 0.000 0.000 66.779 0.000 32.034 1.187 0.000 279.360 0.000 0.000 67.687 0.000 31.404 0.909 0.000 281.480 0.000 0.000 68.053 0.000 31.181 0.766 0.000 283.600 0.000 0.000 67.938 0.000 31.339 0.723 0.000 285.720 0.000 0.000 67.327 0.000 31.909 0.764 0.000 287.840 0.000 0.000 66.431 0.000 32.684 0.886 0.000 289.960 0.000 0.000 65.462 0.000 33.445 1.093 0.000 292.080 0.000 0.000 64.447 0.000 34.184 1.368 0.000 294.200 0.000 0.000 63.469 0.000 34.821 1.709 0.000 296.320 0.000 0.000 62.679 0.000 35.267 2.054 0.000 298.440 0.000 0.000 62.389 0.000 35.315 2.296 0.000 300.560 0.000 0.000 62.657 0.000 34.943 2.401 0.000 302.680 0.000 0.000 62.895 0.000 34.683 2.422 0.000 304.800 0.000 0.000 63.009 0.000 34.549 2.442 0.000 306.920 0.000 0.000 62.824 0.000 34.695 2.482 0.000 309.040 0.000 0.000 62.621 0.000 34.843 2.536 0.000 311.160 0.000 0.000 62.290 0.000 35.128 2.582 0.000 313.280 0.000 0.000 62.294 0.000 35.133 2.573 0.000 315.400 0.000 0.000 62.499 0.000 35.019 2.482 0.000 317.520 0.000 0.000 63.015 0.000 34.651 2.335 0.000 319.640 0.000 0.000 63.681 0.000 34.155 2.163 0.000 321.760 0.000 0.000 64.154 0.000 33.814 2.032 0.000 323.880 0.000 0.000 64.385 0.000 33.648 1.967 0.000 326.000 0.000 0.000 64.407 0.000 33.629 1.965 0.000 328.120 0.000 0.000 64.189 0.000 33.816 1.995 0.000 330.240 0.000 0.000 64.083 0.000 33.914 2.002 0.000 332.360 0.000 0.000 64.191 0.000 33.850 1.959 0.000 334.480 0.000 0.000 64.583 0.000 33.553 1.864 0.000 336.600 0.000 0.000 64.948 0.000 33.288 1.764 0.000 338.720 0.000 0.000 65.280 0.000 33.021 1.699 0.000 340.840 0.000 0.000 65.377 0.000 32.925 1.698 0.000 342.960 0.000 0.000 65.154 0.000 33.089 1.757 0.000 345.080 0.000 0.000 64.746 0.000 33.383 1.871 0.000 347.200 0.000 0.000 64.181 0.000 33.777 2.042 0.000 349.320 0.000 0.000 63.397 0.000 34.344 2.259 0.000 351.440 0.000 0.000 62.540 0.000 34.929 2.531 0.000 353.560 0.000 0.000 61.435 0.000 35.701 2.864 0.000 355.680 0.000 0.000 60.217 0.000 36.528 3.255 0.000 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 275.12 *2 1L S *-4.2439D-04 277.24 *2 1 L S *-3.8255D-04 279.36 *2 1 L S *-9.3140D-04 281.48 * 1 L S *-7.7922D-04 283.60 * 1 L S *-9.0518D-04 285.72 * + + L + + S + + + + + *-1.1065D-03 287.84 * 1L S *-1.3204D-03 289.96 * * S *-1.5174D-03 292.08 * * S *-6.4239D-04 294.20 * * S *-4.0030D-04 296.32 * * TE *-5.0429D-04 298.44 * L1 S *-4.4342D-04 300.56 * * S *-9.1209D-05 302.68 *2 * S * 3.1162D-05 304.80 *2 * S * 6.0348D-04 306.92 *2 * + S + + + + + + + + *-3.6345D-04 309.04 *2 L1 S *-1.7088D-06 311.16 *2 * S * 3.8533D-04 313.28 *2 L1 S *-3.3739D-04 315.40 *2 * S *-1.4618D-04 317.52 *2 * S *-6.3066D-04 319.64 *2 L1 S *-6.3522D-04 321.76 *2 * S * 2.6958D-04 323.88 *2 * S *-5.8082D-04 326.00 *2 * S *-5.7106D-04 328.12 *2 + * + + + + + + + + *-1.5773D-04 330.24 *2 * S *-5.8750D-05 332.36 *2 * S *-3.4137D-04 334.48 *2 1L S *-2.1213D-04 336.60 *2 1L S * 3.0307D-04 338.72 *2 1L S *-5.7277D-04 340.84 *2 1L S * 4.4019D-04 342.96 *2 1L S *-5.7780D-04 345.08 *2 1L S *-9.2849D-04 347.20 *2 * S * 2.0315D-04 349.32 * 2 + * + + S + + + + + + * 1.5671D-04 351.44 * 2 L1 S * 3.3134D-04 353.56 * 2 L1 S * 2.7639D-04 355.68 * 2 L 1 S * 5.3396D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 6.1865D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 275.120 0.000 0.000 48.768 0.000 46.836 4.397 0.000 277.240 0.000 0.000 50.847 0.000 45.945 3.208 0.000 279.360 0.000 0.000 52.040 0.000 45.480 2.479 0.000 281.480 0.000 0.000 52.549 0.000 45.352 2.099 0.000 283.600 0.000 0.000 52.447 0.000 45.572 1.981 0.000 285.720 0.000 0.000 51.733 0.000 46.184 2.083 0.000 287.840 0.000 0.000 50.657 0.000 46.946 2.396 0.000 289.960 0.000 0.000 49.466 0.000 47.604 2.930 0.000 292.080 0.000 0.000 48.205 0.000 48.163 3.631 0.000 294.200 0.000 0.000 46.971 0.000 48.541 4.489 0.000 296.320 0.000 0.000 45.954 0.000 48.704 5.342 0.000 298.440 0.000 0.000 45.521 0.000 48.536 5.943 0.000 300.560 0.000 0.000 45.737 0.000 48.046 6.217 0.000 302.680 0.000 0.000 45.970 0.000 47.750 6.280 0.000 304.800 0.000 0.000 46.076 0.000 47.588 6.335 0.000 306.920 0.000 0.000 45.863 0.000 47.709 6.428 0.000 309.040 0.000 0.000 45.625 0.000 47.819 6.556 0.000 311.160 0.000 0.000 45.262 0.000 48.081 6.657 0.000 313.280 0.000 0.000 45.271 0.000 48.094 6.635 0.000 315.400 0.000 0.000 45.530 0.000 48.054 6.416 0.000 317.520 0.000 0.000 46.141 0.000 47.793 6.066 0.000 319.640 0.000 0.000 46.930 0.000 47.413 5.657 0.000 321.760 0.000 0.000 47.501 0.000 47.160 5.338 0.000 323.880 0.000 0.000 47.782 0.000 47.038 5.180 0.000 326.000 0.000 0.000 47.807 0.000 47.018 5.175 0.000 328.120 0.000 0.000 47.560 0.000 47.196 5.244 0.000 330.240 0.000 0.000 47.444 0.000 47.296 5.260 0.000 332.360 0.000 0.000 47.583 0.000 47.264 5.153 0.000 334.480 0.000 0.000 48.054 0.000 47.026 4.921 0.000 336.600 0.000 0.000 48.501 0.000 46.824 4.675 0.000 338.720 0.000 0.000 48.896 0.000 46.589 4.515 0.000 340.840 0.000 0.000 49.001 0.000 46.484 4.516 0.000 342.960 0.000 0.000 48.726 0.000 46.613 4.662 0.000 345.080 0.000 0.000 48.222 0.000 46.834 4.944 0.000 347.200 0.000 0.000 47.524 0.000 47.112 5.364 0.000 349.320 0.000 0.000 46.580 0.000 47.531 5.889 0.000 351.440 0.000 0.000 45.546 0.000 47.915 6.540 0.000 353.560 0.000 0.000 44.247 0.000 48.434 7.320 0.000 355.680 0.000 0.000 42.837 0.000 48.947 8.215 0.000 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 275.12 * 2 L 1 S * 7.7804D-04 277.24 * 2 L 1 S * 5.2627D-04 279.36 * 2 L 1 S *-5.9793D-05 281.48 *2 L 1 S *-9.5322D-05 283.60 *2 L 1 S *-6.3206D-05 285.72 *2 + L + 1 + +S + + + + + *-5.7834D-04 287.84 *2 L 1 S *-2.2222D-04 289.96 *2 L 1 S *-3.0246D-04 292.08 *2 L 1 S *-2.8616D-04 294.20 *2 L 1 S *-2.5089D-05 296.32 *2 L 1 S * 1.1461D-04 298.44 *2 L 1 S *-1.9824D-04 300.56 *2 L 1 S *-2.9851D-05 302.68 *2 L 1 S * 2.5396D-04 304.80 *2 L 1 S *-4.5566D-04 306.92 * 2 L 1+ S + + + + + + + + *-1.0223D-04 309.04 * 2 L 1 S * 8.9379D-04 311.16 * 2 L 1 S *-6.7952D-04 313.28 * 2 L 1 S * 4.5175D-04 315.40 * 2 L 1 S * 4.1182D-04 317.52 * 2 L 1 S * 1.0801D-04 319.64 * 2 L 1 S * 7.3774D-04 321.76 * 2 L 1 S * 4.1553D-04 323.88 * 2 L 1 S * 3.1896D-04 326.00 * 2 L 1 S * 1.0333D-04 328.12 * 2 + 1 + S+ + + + + + + *-9.2540D-05 330.24 * 2 L 1 S *-5.4964D-05 332.36 * 2 L 1 ET * 3.7852D-04 334.48 * 2 L 1 S * 8.5234D-04 336.60 * 2 L 1 S * 4.7834D-04 338.72 * 2 L 1 ET * 3.3559D-04 340.84 * 2 L 1 S * 3.9835D-04 342.96 * 2 L 1 S * 2.6953D-04 345.08 * 2 L 1 S *-7.6874D-04 347.20 * 2 L 1 S * 1.7566D-04 349.32 * 2 +L 1+ + S + + + + + + * 6.7904D-04 351.44 * 2 L 1 S * 5.2597D-04 353.56 * 2 L 1 S * 2.7219D-04 355.68 * 2 L 1 S * 3.5885D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 4.4588D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 275.120 0.000 0.000 35.304 0.000 56.010 8.686 0.000 277.240 0.000 0.000 37.526 0.000 56.014 6.460 0.000 279.360 0.000 0.000 38.854 0.000 56.094 5.052 0.000 281.480 0.000 0.000 39.452 0.000 56.247 4.301 0.000 283.600 0.000 0.000 39.393 0.000 56.546 4.061 0.000 285.720 0.000 0.000 38.690 0.000 57.059 4.251 0.000 287.840 0.000 0.000 37.594 0.000 57.554 4.853 0.000 289.960 0.000 0.000 36.345 0.000 57.780 5.875 0.000 292.080 0.000 0.000 35.013 0.000 57.790 7.198 0.000 294.200 0.000 0.000 33.693 0.000 57.520 8.787 0.000 296.320 0.000 0.000 32.594 0.000 57.066 10.340 0.000 298.440 0.000 0.000 32.075 0.000 56.497 11.429 0.000 300.560 0.000 0.000 32.192 0.000 55.865 11.942 0.000 302.680 0.000 0.000 32.375 0.000 55.554 12.071 0.000 304.800 0.000 0.000 32.453 0.000 55.370 12.177 0.000 306.920 0.000 0.000 32.248 0.000 55.417 12.334 0.000 309.040 0.000 0.000 32.015 0.000 55.431 12.554 0.000 311.160 0.000 0.000 31.683 0.000 55.599 12.717 0.000 313.280 0.000 0.000 31.696 0.000 55.626 12.677 0.000 315.400 0.000 0.000 31.968 0.000 55.738 12.294 0.000 317.520 0.000 0.000 32.575 0.000 55.739 11.686 0.000 319.640 0.000 0.000 33.357 0.000 55.670 10.973 0.000 321.760 0.000 0.000 33.935 0.000 55.657 10.408 0.000 323.880 0.000 0.000 34.222 0.000 55.653 10.124 0.000 326.000 0.000 0.000 34.245 0.000 55.639 10.116 0.000 328.120 0.000 0.000 34.011 0.000 55.755 10.233 0.000 330.240 0.000 0.000 33.906 0.000 55.836 10.259 0.000 332.360 0.000 0.000 34.055 0.000 55.881 10.065 0.000 334.480 0.000 0.000 34.529 0.000 55.821 9.650 0.000 336.600 0.000 0.000 34.991 0.000 55.805 9.204 0.000 338.720 0.000 0.000 35.385 0.000 55.697 8.917 0.000 340.840 0.000 0.000 35.479 0.000 55.599 8.922 0.000 342.960 0.000 0.000 35.194 0.000 55.618 9.188 0.000 345.080 0.000 0.000 34.671 0.000 55.627 9.702 0.000 347.200 0.000 0.000 33.948 0.000 55.595 10.457 0.000 349.320 0.000 0.000 32.995 0.000 55.620 11.385 0.000 351.440 0.000 0.000 31.952 0.000 55.528 12.520 0.000 353.560 0.000 0.000 30.677 0.000 55.474 13.849 0.000 355.680 0.000 0.000 29.317 0.000 55.339 15.344 0.000 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 275.12 * 2 L 1 S * 1.7181D-05 277.24 * 2 L 1 S * 5.5953D-04 279.36 * 2 L 1 S * 1.5498D-04 281.48 * 2 L 1 S *-6.3786D-06 283.60 * 2 L 1 S *-1.1553D-04 285.72 * 2 + L + 1 + + + + + + + * 1.5846D-04 287.84 * 2 L 1 S *-3.4173D-04 289.96 * 2 L 1 S * 5.4564D-04 292.08 * 2 L 1 S *-2.1291D-04 294.20 * 2 L 1 S *-4.1437D-04 296.32 * 2 L 1 S *-3.5851D-05 298.44 * 2 L 1 S * 2.2041D-04 300.56 * 2 L 1 S *-4.9943D-05 302.68 * 2 L 1 S * 8.7653D-06 304.80 * 2 L 1 S *-3.8195D-05 306.92 * 2 L 1+ S + + + + + + + + *-4.6327D-04 309.04 * 2 L 1 S *-2.6535D-04 311.16 * 2 L 1 S *-1.7563D-04 313.28 * 2 L 1 S *-3.8162D-04 315.40 * 2 L 1 S *-3.2555D-04 317.52 * 2 L 1 S * 1.3824D-04 319.64 * 2 L 1 TE *-1.7632D-04 321.76 * 2 L 1 S *-1.8314D-04 323.88 * 2 L 1 S *-2.3112D-04 326.00 * 2 L 1 S *-3.8626D-04 328.12 * 2 L + 1 + S+ + + + + + + *-5.6798D-05 330.24 * 2 L 1 S * 8.3641D-05 332.36 * 2 L 1 S * 1.2520D-03 334.48 * 2 L 1 S *-1.6247D-04 336.60 * 2 L 1 S *-9.3533D-05 338.72 * 2 L 1 S *-2.2816D-04 340.84 * 2 L 1 S * 5.9437D-04 342.96 * 2 L 1 S * 8.2466D-04 345.08 * 2 L 1 S * 4.3711D-04 347.20 * 2 L 1 S *-2.5971D-04 349.32 * 2 L+ 1+ + S + + + + + + * 5.7810D-04 351.44 * 2 L 1 S * 4.0239D-06 353.56 * 2 L 1 S *-4.3438D-06 355.68 * 2 L 1 S * 2.1806D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 3.8202D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 275.120 0.000 0.000 30.646 0.000 58.455 10.898 0.000 277.240 0.000 0.000 32.857 0.000 58.966 8.176 0.000 279.360 0.000 0.000 34.204 0.000 59.368 6.428 0.000 281.480 0.000 0.000 34.823 0.000 59.690 5.487 0.000 283.600 0.000 0.000 34.786 0.000 60.031 5.183 0.000 285.720 0.000 0.000 34.108 0.000 60.475 5.417 0.000 287.840 0.000 0.000 33.034 0.000 60.802 6.164 0.000 289.960 0.000 0.000 31.797 0.000 60.774 7.429 0.000 292.080 0.000 0.000 30.474 0.000 60.471 9.055 0.000 294.200 0.000 0.000 29.159 0.000 59.849 10.992 0.000 296.320 0.000 0.000 28.062 0.000 59.070 12.868 0.000 298.440 0.000 0.000 27.528 0.000 58.295 14.177 0.000 300.560 0.000 0.000 27.605 0.000 57.593 14.802 0.000 302.680 0.000 0.000 27.763 0.000 57.275 14.962 0.000 304.800 0.000 0.000 27.827 0.000 57.081 15.093 0.000 306.920 0.000 0.000 27.633 0.000 57.091 15.277 0.000 309.040 0.000 0.000 27.409 0.000 57.055 15.536 0.000 311.160 0.000 0.000 27.101 0.000 57.176 15.723 0.000 313.280 0.000 0.000 27.114 0.000 57.210 15.676 0.000 315.400 0.000 0.000 27.382 0.000 57.397 15.221 0.000 317.520 0.000 0.000 27.966 0.000 57.532 14.502 0.000 319.640 0.000 0.000 28.719 0.000 57.625 13.656 0.000 321.760 0.000 0.000 29.281 0.000 57.738 12.981 0.000 323.880 0.000 0.000 29.562 0.000 57.797 12.641 0.000 326.000 0.000 0.000 29.583 0.000 57.786 12.631 0.000 328.120 0.000 0.000 29.362 0.000 57.869 12.769 0.000 330.240 0.000 0.000 29.264 0.000 57.938 12.798 0.000 332.360 0.000 0.000 29.412 0.000 58.024 12.564 0.000 334.480 0.000 0.000 29.873 0.000 58.060 12.067 0.000 336.600 0.000 0.000 30.325 0.000 58.145 11.530 0.000 338.720 0.000 0.000 30.706 0.000 58.109 11.185 0.000 340.840 0.000 0.000 30.792 0.000 58.015 11.193 0.000 342.960 0.000 0.000 30.513 0.000 57.973 11.515 0.000 345.080 0.000 0.000 29.999 0.000 57.867 12.134 0.000 347.200 0.000 0.000 29.290 0.000 57.669 13.041 0.000 349.320 0.000 0.000 28.366 0.000 57.487 14.147 0.000 351.440 0.000 0.000 27.354 0.000 57.153 15.493 0.000 353.560 0.000 0.000 26.133 0.000 56.814 17.053 0.000 355.680 0.000 0.000 24.839 0.000 56.370 18.791 0.000 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 275.12 * 2 L 1 S * 4.9108D-04 277.24 * 2 L 1 S * 1.5609D-04 279.36 * 2 L 1 S * 8.2684D-05 281.48 * 2 L 1 S *-9.8466D-05 283.60 * 2 L 1 S * 3.3542D-04 285.72 * 2 +L + 1 + S+ + + + + + *-6.1909D-05 287.84 * 2 L 1 S * 6.3962D-04 289.96 * 2 L 1 S * 2.9847D-04 292.08 * 2 L 1 S * 1.4813D-04 294.20 * 2 L 1 S * 3.2633D-05 296.32 * 2 L 1 S *-1.5515D-04 298.44 * 2L 1 S *-1.4480D-04 300.56 * 2L 1 S *-1.4837D-04 302.68 * 2L 1 S *-5.4535D-04 304.80 * 2L 1 S *-7.4580D-04 306.92 * * 1+ S + + + + + + + + *-3.0799D-04 309.04 * 2L 1 S *-8.3926D-04 311.16 * 2L 1 S * 4.4151D-05 313.28 * 2L 1 S *-2.5469D-04 315.40 * 2L 1 S *-6.2925D-04 317.52 * 2 L 1 S *-7.5205D-05 319.64 * 2 L 1 S *-1.0849D-05 321.76 * 2 L 1 S *-9.7082D-04 323.88 * 2 L 1 S *-6.9237D-04 326.00 * 2 L 1 S *-5.7125D-04 328.12 * 2 L + 1 + S+ + + + + + + *-5.3041D-04 330.24 * 2 L 1 S * 5.7414D-06 332.36 * 2 L 1 S *-5.3264D-04 334.48 * 2 L 1 S *-2.4288D-04 336.60 * 2 L 1 S * 2.9218D-04 338.72 * 2 L 1 S *-1.6631D-04 340.84 * 2 L 1 S *-4.4039D-04 342.96 * 2 L 1 S *-7.9312D-04 345.08 * 2 L 1 S * 1.1778D-04 347.20 * 2 L 1 S *-5.0268D-04 349.32 * 2 L + + + S + + + + + + *-8.1682D-04 351.44 * 2 L 1 S *-9.7997D-04 353.56 * 2L 1 S *-6.9386D-04 355.68 * * 1 S *-8.1058D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 5.1232D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 275.120 0.000 0.000 26.849 0.000 60.031 13.119 0.000 277.240 0.000 0.000 29.023 0.000 61.053 9.924 0.000 279.360 0.000 0.000 30.369 0.000 61.789 7.842 0.000 281.480 0.000 0.000 31.000 0.000 62.288 6.712 0.000 283.600 0.000 0.000 30.982 0.000 62.675 6.343 0.000 285.720 0.000 0.000 30.335 0.000 63.046 6.619 0.000 287.840 0.000 0.000 29.292 0.000 63.198 7.510 0.000 289.960 0.000 0.000 28.078 0.000 62.908 9.014 0.000 292.080 0.000 0.000 26.778 0.000 62.288 10.933 0.000 294.200 0.000 0.000 25.485 0.000 61.315 13.200 0.000 296.320 0.000 0.000 24.405 0.000 60.218 15.377 0.000 298.440 0.000 0.000 23.867 0.000 59.244 16.889 0.000 300.560 0.000 0.000 23.910 0.000 58.474 17.616 0.000 302.680 0.000 0.000 24.046 0.000 58.148 17.806 0.000 304.800 0.000 0.000 24.098 0.000 57.943 17.959 0.000 306.920 0.000 0.000 23.915 0.000 57.918 18.167 0.000 309.040 0.000 0.000 23.703 0.000 57.836 18.461 0.000 311.160 0.000 0.000 23.418 0.000 57.914 18.669 0.000 313.280 0.000 0.000 23.432 0.000 57.954 18.614 0.000 315.400 0.000 0.000 23.692 0.000 58.213 18.095 0.000 317.520 0.000 0.000 24.249 0.000 58.474 17.278 0.000 319.640 0.000 0.000 24.966 0.000 58.722 16.312 0.000 321.760 0.000 0.000 25.507 0.000 58.956 15.537 0.000 323.880 0.000 0.000 25.777 0.000 59.077 15.146 0.000 326.000 0.000 0.000 25.797 0.000 59.068 15.135 0.000 328.120 0.000 0.000 25.590 0.000 59.119 15.292 0.000 330.240 0.000 0.000 25.499 0.000 59.178 15.323 0.000 332.360 0.000 0.000 25.644 0.000 59.303 15.053 0.000 334.480 0.000 0.000 26.087 0.000 59.434 14.479 0.000 336.600 0.000 0.000 26.525 0.000 59.617 13.858 0.000 338.720 0.000 0.000 26.891 0.000 59.650 13.459 0.000 340.840 0.000 0.000 26.969 0.000 59.561 13.470 0.000 342.960 0.000 0.000 26.698 0.000 59.459 13.843 0.000 345.080 0.000 0.000 26.200 0.000 59.240 14.560 0.000 347.200 0.000 0.000 25.512 0.000 58.880 15.608 0.000 349.320 0.000 0.000 24.625 0.000 58.500 16.875 0.000 351.440 0.000 0.000 23.655 0.000 57.935 18.410 0.000 353.560 0.000 0.000 22.497 0.000 57.332 20.171 0.000 355.680 0.000 0.000 21.278 0.000 56.603 22.118 0.000 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 275.12 * * 1 S * 1.1603D-04 277.24 * 2 L 1 S * 4.2979D-04 279.36 * 2 L 1 S * 1.1983D-03 281.48 * 2 L 1 S * 1.0029D-03 283.60 * 2 L 1 S * 5.2276D-04 285.72 * 2 L + + 1 + S + + + + + + * 1.5512D-03 287.84 * 2 L 1 S * 5.9243D-04 289.96 * 2 L 1 S * 7.8195D-04 292.08 * 2L 1 S * 9.9920D-04 294.20 * * 1 S * 1.0062D-03 296.32 * L 2 1 S * 2.9619D-04 298.44 * L 2 1 S * 5.8691D-04 300.56 * L 2 1 S * 3.1964D-04 302.68 * L 2 1 S * 6.2206D-05 304.80 * L 2 1 S *-1.2224D-05 306.92 * L 2 1+ S + + + + + + + + *-2.5980D-05 309.04 * L 2 1 S *-4.1354D-04 311.16 * L 2 1 S *-1.0635D-04 313.28 * L 2 1 S *-1.6492D-04 315.40 * L 2 1 S *-2.6629D-04 317.52 * L 2 1 S *-3.8177D-04 319.64 * L 2 1 S *-4.0454D-04 321.76 * L2 1 S *-2.8030D-05 323.88 * L2 1 S * 7.9543D-04 326.00 * L 2 1 S * 5.0303D-05 328.12 * L 2 + 1 + S + + + + + + + * 8.5572D-04 330.24 * L2 1 S * 3.3891D-04 332.36 * L 2 1 S * 3.4285D-05 334.48 * L2 1 S * 2.5435D-04 336.60 * L2 1 S * 6.9814D-04 338.72 * L2 1 S * 3.4536D-04 340.84 * * 1 S *-8.6843D-05 342.96 * L2 1 S * 9.3092D-04 345.08 * L2 1 S * 5.7039D-04 347.20 * L 2 1 S * 4.2443D-04 349.32 * L 2 + + + S + + + + + + *-1.4594D-04 351.44 * L 2 1 S * 3.0398D-04 353.56 * L 2 1 S * 1.6311D-04 355.68 * L 2 1 S *-3.3672D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 6.0577D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 275.120 0.000 0.000 18.471 0.000 61.509 20.020 0.000 277.240 0.000 0.000 20.444 0.000 64.051 15.506 0.000 279.360 0.000 0.000 21.725 0.000 65.832 12.444 0.000 281.480 0.000 0.000 22.357 0.000 66.905 10.738 0.000 283.600 0.000 0.000 22.387 0.000 67.447 10.166 0.000 285.720 0.000 0.000 21.837 0.000 67.594 10.570 0.000 287.840 0.000 0.000 20.912 0.000 67.196 11.892 0.000 289.960 0.000 0.000 19.806 0.000 66.090 14.105 0.000 292.080 0.000 0.000 18.622 0.000 64.513 16.865 0.000 294.200 0.000 0.000 17.445 0.000 62.511 20.044 0.000 296.320 0.000 0.000 16.468 0.000 60.517 23.016 0.000 298.440 0.000 0.000 15.957 0.000 58.994 25.048 0.000 300.560 0.000 0.000 15.932 0.000 58.030 26.038 0.000 302.680 0.000 0.000 16.015 0.000 57.680 26.305 0.000 304.800 0.000 0.000 16.040 0.000 57.443 26.517 0.000 306.920 0.000 0.000 15.893 0.000 57.326 26.780 0.000 309.040 0.000 0.000 15.719 0.000 57.125 27.156 0.000 311.160 0.000 0.000 15.500 0.000 57.091 27.409 0.000 313.280 0.000 0.000 15.514 0.000 57.148 27.337 0.000 315.400 0.000 0.000 15.739 0.000 57.597 26.665 0.000 317.520 0.000 0.000 16.202 0.000 58.190 25.608 0.000 319.640 0.000 0.000 16.800 0.000 58.852 24.348 0.000 321.760 0.000 0.000 17.260 0.000 59.418 23.321 0.000 323.880 0.000 0.000 17.493 0.000 59.708 22.799 0.000 326.000 0.000 0.000 17.508 0.000 59.707 22.785 0.000 328.120 0.000 0.000 17.342 0.000 59.671 22.987 0.000 330.240 0.000 0.000 17.273 0.000 59.704 23.024 0.000 332.360 0.000 0.000 17.403 0.000 59.938 22.659 0.000 334.480 0.000 0.000 17.780 0.000 60.330 21.890 0.000 336.600 0.000 0.000 18.161 0.000 60.793 21.046 0.000 338.720 0.000 0.000 18.471 0.000 61.023 20.506 0.000 340.840 0.000 0.000 18.528 0.000 60.944 20.528 0.000 342.960 0.000 0.000 18.291 0.000 60.671 21.038 0.000 345.080 0.000 0.000 17.856 0.000 60.132 22.012 0.000 347.200 0.000 0.000 17.258 0.000 59.322 23.420 0.000 349.320 0.000 0.000 16.506 0.000 58.402 25.091 0.000 351.440 0.000 0.000 15.689 0.000 57.228 27.084 0.000 353.560 0.000 0.000 14.740 0.000 55.945 29.316 0.000 355.680 0.000 0.000 13.760 0.000 54.514 31.726 0.000 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 275.12 * L 2 1 S * 1.7245D-05 277.24 * L 2 1 S * 4.3719D-05 279.36 * 2L 1 S * 5.1810D-04 281.48 * 2L 1 S * 1.9990D-04 283.60 * 2 L 1 S * 1.0409D-03 285.72 * 2L + + 1 + S + + + + + + * 5.4021D-04 287.84 * * 1 S * 5.2421D-04 289.96 * L2 1 S * 3.2601D-04 292.08 * L2 1 S *-2.4676D-04 294.20 * L 2 1 S *-2.8914D-05 296.32 * L 2 1 S * 1.3495D-04 298.44 *L 2 1 S *-1.1333D-04 300.56 *L 2 1 S *-4.4651D-04 302.68 *L 2 1 S *-4.6161D-04 304.80 *L 2 1 S *-1.7079D-04 306.92 *L 2 1+ S + + + + + + + + *-2.7932D-04 309.04 * L 2 1 S *-4.3931D-04 311.16 * L 2 1 S *-4.3019D-04 313.28 * L 2 1 S *-1.6419D-04 315.40 * L 2 1 S *-1.4017D-04 317.52 * L 2 1 S *-4.0810D-04 319.64 * L 2 1 S *-6.5964D-04 321.76 * L 2 1 S *-1.8892D-04 323.88 * L 2 1 S *-5.4951D-04 326.00 * L 2 1 S *-8.9809D-05 328.12 * L 2 + 1 + S + + + + + + + *-6.2932D-04 330.24 * L 2 1 S *-7.7935D-04 332.36 * L 2 1 S *-7.7797D-04 334.48 * L 2 1 S * 3.1630D-04 336.60 * L 2 1 S *-6.7111D-04 338.72 * L 2 1 S * 8.8082D-04 340.84 * L 2 1 S *-2.3546D-04 342.96 * L 2 1 S *-3.3277D-04 345.08 * L 2 1 S * 8.0215D-05 347.20 * L 2 1 S *-4.0685D-04 349.32 * L + 1+ + S + + + + + + *-3.1368D-04 351.44 * L 2 1 S *-7.3046D-04 353.56 * L 2 1 S *-5.7341D-04 355.68 * L 2 1 S *-9.1925D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 5.0360D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 275.120 0.000 0.000 14.143 0.000 60.533 25.323 0.000 277.240 0.000 0.000 15.924 0.000 64.124 19.952 0.000 279.360 0.000 0.000 17.120 0.000 66.680 16.200 0.000 281.480 0.000 0.000 17.732 0.000 68.200 14.068 0.000 283.600 0.000 0.000 17.786 0.000 68.872 13.342 0.000 285.720 0.000 0.000 17.307 0.000 68.855 13.839 0.000 287.840 0.000 0.000 16.476 0.000 68.046 15.478 0.000 289.960 0.000 0.000 15.467 0.000 66.337 18.196 0.000 292.080 0.000 0.000 14.391 0.000 64.079 21.530 0.000 294.200 0.000 0.000 13.327 0.000 61.378 25.295 0.000 296.320 0.000 0.000 12.450 0.000 58.805 28.745 0.000 298.440 0.000 0.000 11.983 0.000 56.942 31.074 0.000 300.560 0.000 0.000 11.931 0.000 55.857 32.212 0.000 302.680 0.000 0.000 11.987 0.000 55.488 32.525 0.000 304.800 0.000 0.000 11.999 0.000 55.231 32.769 0.000 306.920 0.000 0.000 11.877 0.000 55.062 33.061 0.000 309.040 0.000 0.000 11.731 0.000 54.792 33.478 0.000 311.160 0.000 0.000 11.554 0.000 54.696 33.751 0.000 313.280 0.000 0.000 11.567 0.000 54.763 33.670 0.000 315.400 0.000 0.000 11.761 0.000 55.321 32.918 0.000 317.520 0.000 0.000 12.155 0.000 56.109 31.736 0.000 319.640 0.000 0.000 12.664 0.000 57.018 30.319 0.000 321.760 0.000 0.000 13.061 0.000 57.787 29.152 0.000 323.880 0.000 0.000 13.262 0.000 58.183 28.555 0.000 326.000 0.000 0.000 13.275 0.000 58.186 28.539 0.000 328.120 0.000 0.000 13.137 0.000 58.097 28.766 0.000 330.240 0.000 0.000 13.081 0.000 58.115 28.804 0.000 332.360 0.000 0.000 13.197 0.000 58.418 28.385 0.000 334.480 0.000 0.000 13.522 0.000 58.974 27.503 0.000 336.600 0.000 0.000 13.856 0.000 59.617 26.527 0.000 338.720 0.000 0.000 14.124 0.000 59.973 25.903 0.000 340.840 0.000 0.000 14.169 0.000 59.900 25.932 0.000 342.960 0.000 0.000 13.960 0.000 59.515 26.525 0.000 345.080 0.000 0.000 13.578 0.000 58.770 27.651 0.000 347.200 0.000 0.000 13.055 0.000 57.677 29.267 0.000 349.320 0.000 0.000 12.409 0.000 56.430 31.161 0.000 351.440 0.000 0.000 11.709 0.000 54.898 33.393 0.000 353.560 0.000 0.000 10.912 0.000 53.234 35.853 0.000 355.680 0.000 0.000 10.100 0.000 51.430 38.470 0.000 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 275.12 * L 2 1 S *-1.1589D-04 277.24 * L 2 1 S * 3.0518D-04 279.36 * L 2 1 S * 4.8407D-04 281.48 * L 2 1 S * 6.1821D-04 283.60 * L2 1 S * 8.2084D-04 285.72 * L2 + +1 +S + + + + + + * 9.0614D-04 287.84 * L 2 1 S * 9.5533D-04 289.96 * L 2 1 S * 3.4437D-04 292.08 * L 2 1 S * 4.4939D-04 294.20 *L 2 1 S *-6.4884D-05 296.32 *L 2 1 S * 1.5114D-04 298.44 *L 2 1 S *-1.4324D-04 300.56 *L 2 1 S *-1.9988D-04 302.68 *L 2 1 S * 1.5029D-04 304.80 *L 2 1 S * 4.0323D-05 306.92 *L 2 1 + S + + + + + + + + *-2.2520D-04 309.04 *L 21 S * 7.1574D-05 311.16 *L 2 1 S *-1.1190D-04 313.28 *L 21 S * 7.4343D-05 315.40 *L 2 1 S * 3.2803D-04 317.52 *L 2 1 S * 2.1408D-04 319.64 * L 2 1 S * 2.2341D-04 321.76 * L 2 1 S * 5.5568D-04 323.88 * L 2 1 S *-6.6378D-05 326.00 * L 2 1 S * 5.3894D-04 328.12 * L 2+ 1 + S + + + + + + + *-5.1194D-05 330.24 * L 2 1 S * 2.5936D-04 332.36 * L 2 1 S * 2.7086D-04 334.48 * L 2 1 S *-5.4253D-04 336.60 * L 2 1 S * 9.0805D-05 338.72 * L 2 1 S *-4.9489D-04 340.84 * L 2 1 S * 4.9253D-04 342.96 * L 2 1 S *-5.7855D-05 345.08 * L 2 1 S *-1.5677D-04 347.20 * L 2 1 S * 3.7065D-04 349.32 * L + 2 1 + + S + + + + + + * 1.5149D-04 351.44 * L 2 1 S *-6.0587D-06 353.56 * L 2 1 S * 6.3776D-05 355.68 * L * S * 2.1128D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 3.9490D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 275.120 0.000 0.000 10.281 0.000 57.875 31.844 0.000 277.240 0.000 0.000 11.815 0.000 62.577 25.608 0.000 279.360 0.000 0.000 12.888 0.000 66.017 21.095 0.000 281.480 0.000 0.000 13.457 0.000 68.074 18.469 0.000 283.600 0.000 0.000 13.530 0.000 68.911 17.558 0.000 285.720 0.000 0.000 13.131 0.000 68.707 18.162 0.000 287.840 0.000 0.000 12.411 0.000 67.419 20.170 0.000 289.960 0.000 0.000 11.526 0.000 65.017 23.456 0.000 292.080 0.000 0.000 10.588 0.000 62.009 27.403 0.000 294.200 0.000 0.000 9.671 0.000 58.578 31.751 0.000 296.320 0.000 0.000 8.924 0.000 55.436 35.640 0.000 298.440 0.000 0.000 8.521 0.000 53.255 38.223 0.000 300.560 0.000 0.000 8.455 0.000 52.059 39.486 0.000 302.680 0.000 0.000 8.487 0.000 51.674 39.838 0.000 304.800 0.000 0.000 8.491 0.000 51.400 40.109 0.000 306.920 0.000 0.000 8.395 0.000 51.185 40.421 0.000 309.040 0.000 0.000 8.278 0.000 50.855 40.867 0.000 311.160 0.000 0.000 8.144 0.000 50.705 41.151 0.000 313.280 0.000 0.000 8.155 0.000 50.781 41.063 0.000 315.400 0.000 0.000 8.314 0.000 51.434 40.252 0.000 317.520 0.000 0.000 8.630 0.000 52.394 38.976 0.000 319.640 0.000 0.000 9.039 0.000 53.527 37.434 0.000 321.760 0.000 0.000 9.363 0.000 54.486 36.151 0.000 323.880 0.000 0.000 9.529 0.000 54.982 35.489 0.000 326.000 0.000 0.000 9.539 0.000 54.989 35.472 0.000 328.120 0.000 0.000 9.430 0.000 54.850 35.719 0.000 330.240 0.000 0.000 9.388 0.000 54.854 35.758 0.000 332.360 0.000 0.000 9.485 0.000 55.224 35.291 0.000 334.480 0.000 0.000 9.752 0.000 55.938 34.310 0.000 336.600 0.000 0.000 10.030 0.000 56.756 33.215 0.000 338.720 0.000 0.000 10.249 0.000 57.237 32.514 0.000 340.840 0.000 0.000 10.281 0.000 57.168 32.551 0.000 342.960 0.000 0.000 10.107 0.000 56.673 33.220 0.000 345.080 0.000 0.000 9.789 0.000 55.727 34.484 0.000 347.200 0.000 0.000 9.356 0.000 54.363 36.281 0.000 349.320 0.000 0.000 8.830 0.000 52.813 38.356 0.000 351.440 0.000 0.000 8.265 0.000 50.963 40.772 0.000 353.560 0.000 0.000 7.634 0.000 48.980 43.387 0.000 355.680 0.000 0.000 7.000 0.000 46.880 46.120 0.000 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 275.12 * L 2 1 S *-4.3622D-04 277.24 * L 2 1 S *-3.9468D-04 279.36 * L 2 1 S *-6.6704D-04 281.48 * L 2 1 S *-9.6690D-05 283.60 * L 2 1 S *-3.8818D-04 285.72 * L 2 + 1+ S+ + + + + + + *-5.0622D-04 287.84 * L 2 1 S * 1.3782D-04 289.96 *L 2 1 S * 2.7318D-04 292.08 *L 2 1 S * 1.2652D-04 294.20 *L 2 1 S *-1.2495D-04 296.32 *L 21 S *-1.1703D-04 298.44 * * S *-4.5196D-04 300.56 * * ET * 1.7976D-04 302.68 * * S * 1.3947D-04 304.80 * * S * 2.3255D-04 306.92 * 12 + S + + + + + + + + * 4.9882D-04 309.04 * 12 S * 5.9763D-04 311.16 * 12 S * 4.3994D-05 313.28 *L 12 S * 1.7031D-04 315.40 *L 12 S * 2.3244D-04 317.52 *L * S * 7.0658D-04 319.64 *L * S * 3.3914D-04 321.76 *L 21 S * 1.0065D-05 323.88 *L 2 1 S * 7.1042D-04 326.00 *L 21 S * 3.5680D-04 328.12 *L + 21 + S + + + + + + + * 3.2454D-05 330.24 *L 2 1 S * 2.1309D-05 332.36 *L 2 1 S *-2.3431D-04 334.48 *L 2 1 S *-7.4231D-04 336.60 * L 2 1 S *-1.1267D-03 338.72 * L 2 1 TE *-5.2216D-04 340.84 * L 2 1 S *-1.0849D-03 342.96 * L 2 1 S *-1.1589D-04 345.08 * L 2 1 S *-3.1292D-04 347.20 * L 2 1 S *-2.7516D-04 349.32 *L + 21 + + S + + + + + + *-5.3350D-06 351.44 *L 1 2 S * 1.7634D-04 353.56 *L 1 2 S *-6.3766D-07 355.68 *L 1 2 S * 3.7740D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 4.4972D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 275.120 0.000 0.000 6.942 0.000 53.204 39.854 0.000 277.240 0.000 0.000 8.178 0.000 58.968 32.853 0.000 279.360 0.000 0.000 9.084 0.000 63.355 27.561 0.000 281.480 0.000 0.000 9.587 0.000 66.026 24.388 0.000 283.600 0.000 0.000 9.672 0.000 67.064 23.264 0.000 285.720 0.000 0.000 9.357 0.000 66.655 23.988 0.000 287.840 0.000 0.000 8.766 0.000 64.829 26.405 0.000 289.960 0.000 0.000 8.031 0.000 61.676 30.293 0.000 292.080 0.000 0.000 7.262 0.000 57.902 34.836 0.000 294.200 0.000 0.000 6.522 0.000 53.787 39.691 0.000 296.320 0.000 0.000 5.931 0.000 50.163 43.906 0.000 298.440 0.000 0.000 5.611 0.000 47.740 46.650 0.000 300.560 0.000 0.000 5.543 0.000 46.470 47.987 0.000 302.680 0.000 0.000 5.559 0.000 46.078 48.363 0.000 304.800 0.000 0.000 5.556 0.000 45.794 48.650 0.000 306.920 0.000 0.000 5.487 0.000 45.545 48.968 0.000 309.040 0.000 0.000 5.401 0.000 45.175 49.424 0.000 311.160 0.000 0.000 5.307 0.000 44.986 49.706 0.000 313.280 0.000 0.000 5.316 0.000 45.068 49.616 0.000 315.400 0.000 0.000 5.436 0.000 45.783 48.781 0.000 317.520 0.000 0.000 5.670 0.000 46.865 47.465 0.000 319.640 0.000 0.000 5.974 0.000 48.165 45.860 0.000 321.760 0.000 0.000 6.219 0.000 49.273 44.508 0.000 323.880 0.000 0.000 6.346 0.000 49.849 43.806 0.000 326.000 0.000 0.000 6.353 0.000 49.859 43.788 0.000 328.120 0.000 0.000 6.274 0.000 49.680 44.046 0.000 330.240 0.000 0.000 6.244 0.000 49.672 44.084 0.000 332.360 0.000 0.000 6.320 0.000 50.095 43.585 0.000 334.480 0.000 0.000 6.523 0.000 50.939 42.538 0.000 336.600 0.000 0.000 6.738 0.000 51.906 41.356 0.000 338.720 0.000 0.000 6.904 0.000 52.496 40.599 0.000 340.840 0.000 0.000 6.926 0.000 52.430 40.644 0.000 342.960 0.000 0.000 6.791 0.000 51.839 41.370 0.000 345.080 0.000 0.000 6.545 0.000 50.723 42.733 0.000 347.200 0.000 0.000 6.212 0.000 49.140 44.649 0.000 349.320 0.000 0.000 5.816 0.000 47.358 46.826 0.000 351.440 0.000 0.000 5.394 0.000 45.284 49.322 0.000 353.560 0.000 0.000 4.934 0.000 43.095 51.972 0.000 355.680 0.000 0.000 4.478 0.000 40.832 54.690 0.000 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 275.12 *L 1 2 S *-2.5723D-04 277.24 *L 2 1 S *-1.3693D-03 279.36 *L 2 1 S *-9.2499D-04 281.48 *L 2 1 S *-7.0958D-04 283.60 *L 2 1 S *-1.1696D-03 285.72 *L 2 + 1 + S + + + + + + + *-2.5902D-04 287.84 *L 2 1 S *-5.1796D-04 289.96 *L 2 1 S *-2.9123D-04 292.08 * 21 S * 8.1678D-05 294.20 * 12 S * 1.2963D-04 296.32 * 1 2 S * 1.6351D-04 298.44 * 1 2 S * 6.1314D-04 300.56 * 1 2 S * 2.4318D-04 302.68 * 1 2 S * 4.0407D-04 304.80 * 1 2 S * 5.0045D-04 306.92 * 1 2+ S + + + + + + + + * 1.0022D-03 309.04 * 1 2 S * 7.3779D-04 311.16 * 1 2 S * 1.3340D-03 313.28 * 1 2 S * 5.7919D-04 315.40 * 1 2 S * 4.5608D-04 317.52 * 1 2 S * 1.9591D-04 319.64 * 1 2 S * 6.7400D-04 321.76 * 1 2 S * 2.2683D-04 323.88 * 1 2 S * 4.4597D-04 326.00 * 1 2 S * 3.7795D-04 328.12 * +1 2 + S + + + + + + + * 8.0209D-04 330.24 *L 1 2 S * 5.8114D-05 332.36 *L 1 2 S * 3.3558D-05 334.48 *L 1 2 S * 5.1990D-04 336.60 *L 1 2 S *-1.4826D-04 338.72 *L 1 2 S *-4.3259D-04 340.84 *L 1 2 S *-5.6911D-04 342.96 *L 1 2 S *-4.6920D-04 345.08 *L 1 2 S * 1.0667D-04 347.20 *L 1 2 S * 4.3829D-05 349.32 *L + 1 2+ + S + + + + + + *-2.1074D-04 351.44 *L 1 2 S * 6.1442D-04 353.56 * 1 2 S * 7.1012D-04 355.68 * 1 2 S * 1.2249D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 6.4239D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 275.120 0.000 0.000 4.017 0.000 45.533 50.450 0.000 277.240 0.000 0.000 4.889 0.000 52.142 42.969 0.000 279.360 0.000 0.000 5.570 0.000 57.458 36.972 0.000 281.480 0.000 0.000 5.969 0.000 60.809 33.222 0.000 283.600 0.000 0.000 6.054 0.000 62.089 31.857 0.000 285.720 0.000 0.000 5.832 0.000 61.455 32.713 0.000 287.840 0.000 0.000 5.397 0.000 59.036 35.566 0.000 289.960 0.000 0.000 4.852 0.000 55.111 40.037 0.000 292.080 0.000 0.000 4.294 0.000 50.641 45.065 0.000 294.200 0.000 0.000 3.772 0.000 46.009 50.219 0.000 296.320 0.000 0.000 3.366 0.000 42.113 54.521 0.000 298.440 0.000 0.000 3.147 0.000 39.607 57.246 0.000 300.560 0.000 0.000 3.092 0.000 38.343 58.564 0.000 302.680 0.000 0.000 3.097 0.000 37.965 58.939 0.000 304.800 0.000 0.000 3.092 0.000 37.687 59.221 0.000 306.920 0.000 0.000 3.048 0.000 37.429 59.522 0.000 309.040 0.000 0.000 2.995 0.000 37.050 59.955 0.000 311.160 0.000 0.000 2.939 0.000 36.845 60.216 0.000 313.280 0.000 0.000 2.945 0.000 36.926 60.129 0.000 315.400 0.000 0.000 3.022 0.000 37.647 59.330 0.000 317.520 0.000 0.000 3.171 0.000 38.762 58.067 0.000 319.640 0.000 0.000 3.365 0.000 40.126 56.509 0.000 321.760 0.000 0.000 3.524 0.000 41.298 55.178 0.000 323.880 0.000 0.000 3.607 0.000 41.913 54.479 0.000 326.000 0.000 0.000 3.612 0.000 41.926 54.462 0.000 328.120 0.000 0.000 3.562 0.000 41.723 54.714 0.000 330.240 0.000 0.000 3.545 0.000 41.706 54.749 0.000 332.360 0.000 0.000 3.596 0.000 42.155 54.249 0.000 334.480 0.000 0.000 3.729 0.000 43.071 53.200 0.000 336.600 0.000 0.000 3.872 0.000 44.126 52.001 0.000 338.720 0.000 0.000 3.982 0.000 44.786 51.231 0.000 340.840 0.000 0.000 3.994 0.000 44.725 51.281 0.000 342.960 0.000 0.000 3.903 0.000 44.073 52.023 0.000 345.080 0.000 0.000 3.739 0.000 42.857 53.405 0.000 347.200 0.000 0.000 3.518 0.000 41.162 55.320 0.000 349.320 0.000 0.000 3.262 0.000 39.285 57.453 0.000 351.440 0.000 0.000 2.992 0.000 37.153 59.855 0.000 353.560 0.000 0.000 2.705 0.000 34.951 62.344 0.000 355.680 0.000 0.000 2.427 0.000 32.731 64.842 0.000 1 COMPARISON SPECTRA NUMBER 13 RESIDUAL 275.12 * 1 2 S *-1.6251D-03 277.24 * 1 2 S *-1.4712D-03 279.36 * 1 2 S *-1.3937D-03 281.48 * 1 2 TE *-1.9845D-03 283.60 * 1 2 S *-1.5841D-03 285.72 * 1 + 2 S + + + + + + + + *-1.3369D-03 287.84 * 1 2 S *-1.3036D-03 289.96 * 1 2 S *-9.5125D-04 292.08 * 1 2 S *-6.9352D-05 294.20 * 1 2 S * 1.5421D-04 296.32 *1 2 S * 4.2946D-04 298.44 *1 2S * 4.6242D-04 300.56 *1 2S * 5.0519D-04 302.68 *1 2S * 3.9128D-04 304.80 *1 2 S * 8.1222D-04 306.92 *1 + 2S + + + + + + + + * 1.0792D-03 309.04 *1 2S * 1.4059D-03 311.16 *1 2 S * 1.1652D-03 313.28 *1 2 S * 1.4690D-04 315.40 * 1 2 S * 9.0899D-04 317.52 * 1 2 S * 8.9760D-04 319.64 * 1 2 S * 1.2956D-04 321.76 * 1 2 S * 1.1690D-03 323.88 * 1 2 S * 2.8198D-04 326.00 * 1 2 ET * 1.0344D-03 328.12 * 1 + + 2 S + + + + + + + * 2.1969D-04 330.24 * 1 2 S * 1.0769D-04 332.36 * 1 2 S *-7.0188D-06 334.48 * 1 2 TE *-2.5293D-04 336.60 * 1 2 S *-4.1946D-04 338.72 * 1 2 S * 1.6156D-04 340.84 * 1 2 S *-1.3883D-04 342.96 * 1 2 S * 1.2797D-04 345.08 * 1 2 S *-3.2385D-04 347.20 * 1 2 S *-1.3176D-04 349.32 * 1 + + 2+ S + + + + + + * 6.6170D-05 351.44 * 1 2 S *-8.6711D-05 353.56 * 1 2 S * 1.0946D-03 355.68 * 1 2 S * 1.0684D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 13 = 9.2199D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 275.120 0.000 0.000 0.208 0.000 13.557 86.234 0.001 277.240 0.000 0.000 0.284 0.000 17.399 82.316 0.001 279.360 0.000 0.000 0.358 0.000 21.226 78.414 0.001 281.480 0.000 0.000 0.412 0.000 24.075 75.512 0.001 283.600 0.000 0.000 0.429 0.000 25.235 74.335 0.001 285.720 0.000 0.000 0.406 0.000 24.554 75.039 0.001 287.840 0.000 0.000 0.356 0.000 22.348 77.295 0.002 289.960 0.000 0.000 0.296 0.000 19.282 80.421 0.002 292.080 0.000 0.000 0.241 0.000 16.329 83.428 0.002 294.200 0.000 0.000 0.196 0.000 13.735 86.067 0.002 296.320 0.000 0.000 0.165 0.000 11.839 87.994 0.002 298.440 0.000 0.000 0.149 0.000 10.739 89.111 0.002 300.560 0.000 0.000 0.144 0.000 10.222 89.633 0.002 302.680 0.000 0.000 0.143 0.000 10.073 89.782 0.002 304.800 0.000 0.000 0.142 0.000 9.964 89.892 0.002 306.920 0.000 0.000 0.140 0.000 9.858 90.000 0.002 309.040 0.000 0.000 0.137 0.000 9.704 90.157 0.002 311.160 0.000 0.000 0.134 0.000 9.618 90.246 0.002 313.280 0.000 0.000 0.134 0.000 9.650 90.214 0.002 315.400 0.000 0.000 0.139 0.000 9.938 89.921 0.002 317.520 0.000 0.000 0.148 0.000 10.401 89.449 0.002 319.640 0.000 0.000 0.161 0.000 10.989 88.849 0.002 321.760 0.000 0.000 0.171 0.000 11.513 88.314 0.002 323.880 0.000 0.000 0.177 0.000 11.796 88.025 0.002 326.000 0.000 0.000 0.177 0.000 11.802 88.019 0.002 328.120 0.000 0.000 0.174 0.000 11.704 88.120 0.002 330.240 0.000 0.000 0.173 0.000 11.694 88.131 0.002 332.360 0.000 0.000 0.177 0.000 11.900 87.921 0.002 334.480 0.000 0.000 0.186 0.000 12.336 87.477 0.001 336.600 0.000 0.000 0.196 0.000 12.851 86.951 0.002 338.720 0.000 0.000 0.204 0.000 13.187 86.607 0.002 340.840 0.000 0.000 0.205 0.000 13.161 86.633 0.002 342.960 0.000 0.000 0.198 0.000 12.833 86.967 0.002 345.080 0.000 0.000 0.186 0.000 12.241 87.572 0.002 347.200 0.000 0.000 0.171 0.000 11.454 88.374 0.002 349.320 0.000 0.000 0.154 0.000 10.626 89.219 0.002 351.440 0.000 0.000 0.137 0.000 9.743 90.118 0.002 353.560 0.000 0.000 0.120 0.000 8.885 90.993 0.002 355.680 0.000 0.000 0.104 0.000 8.073 91.821 0.002 1 COMPARISON SPECTRA NUMBER 14 RESIDUAL 275.12 * 1 2 S * 2.3418D-05 277.24 * 1 2 S *-2.1813D-04 279.36 * 1 2 S *-3.6697D-04 281.48 * 1 2 S *-2.0868D-04 283.60 * 1 2 S *-6.8188D-04 285.72 * 1 + 2 S + + + + + + + + *-4.4454D-04 287.84 * 1 2 S *-1.2465D-04 289.96 *1 2 S *-8.8432D-05 292.08 *1 2S * 1.3883D-04 294.20 *1 2 S * 3.1926D-04 296.32 *1 2S * 5.8089D-05 298.44 *1 2S * 7.2631D-06 300.56 * 2S * 2.1666D-04 302.68 * *T * 1.3168D-04 304.80 * 2S * 5.4844D-04 306.92 * + 2S + + + + + + + + * 3.4586D-04 309.04 *1 2S * 6.2780D-04 311.16 *1 2S * 5.8316D-04 313.28 *1 2S * 3.5281D-04 315.40 *1 2S * 2.5428D-04 317.52 *1 2 S * 3.9140D-05 319.64 *1 2 S * 1.1758D-03 321.76 *1 2S * 9.9052D-04 323.88 *1 2 S * 5.8205D-04 326.00 *1 2S *-3.5513D-04 328.12 *1 + + 2 S + + + + + + + * 2.3660D-04 330.24 *1 2 S *-3.2828D-04 332.36 *1 2 S * 4.9516D-04 334.48 *1 2 S *-9.8083D-04 336.60 *1 2 S * 1.4847D-05 338.72 * 1 2 S *-9.0429D-06 340.84 * 1 2 S *-4.9824D-05 342.96 * 1 2 S *-5.6126D-04 345.08 * 1 2 S *-1.4988D-04 347.20 * 1 2 S *-3.1600D-04 349.32 * 1 + + + S + + + + + + *-1.8927D-04 351.44 * 1 2 S * 4.4669D-04 353.56 *1 2 S *-2.9193D-04 355.68 *1 2 S *-3.2384D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 14 = 4.5679D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 275.120 0.000 0.000 0.070 0.000 8.082 91.846 0.003 277.240 0.000 0.000 0.097 0.000 10.569 89.331 0.003 279.360 0.000 0.000 0.124 0.000 13.142 86.731 0.003 281.480 0.000 0.000 0.145 0.000 15.121 84.731 0.003 283.600 0.000 0.000 0.152 0.000 15.944 83.902 0.003 285.720 0.000 0.000 0.143 0.000 15.458 84.396 0.003 287.840 0.000 0.000 0.124 0.000 13.912 85.961 0.003 289.960 0.000 0.000 0.101 0.000 11.820 88.075 0.003 292.080 0.000 0.000 0.082 0.000 9.866 90.049 0.003 294.200 0.000 0.000 0.066 0.000 8.194 91.737 0.003 296.320 0.000 0.000 0.055 0.000 7.000 92.943 0.003 298.440 0.000 0.000 0.049 0.000 6.316 93.632 0.003 300.560 0.000 0.000 0.047 0.000 5.997 93.952 0.003 302.680 0.000 0.000 0.047 0.000 5.906 94.043 0.003 304.800 0.000 0.000 0.047 0.000 5.839 94.110 0.004 306.920 0.000 0.000 0.046 0.000 5.774 94.176 0.004 309.040 0.000 0.000 0.045 0.000 5.680 94.272 0.004 311.160 0.000 0.000 0.044 0.000 5.627 94.325 0.004 313.280 0.000 0.000 0.044 0.000 5.647 94.306 0.003 315.400 0.000 0.000 0.046 0.000 5.823 94.128 0.003 317.520 0.000 0.000 0.049 0.000 6.108 93.840 0.003 319.640 0.000 0.000 0.053 0.000 6.471 93.472 0.003 321.760 0.000 0.000 0.057 0.000 6.797 93.143 0.004 323.880 0.000 0.000 0.059 0.000 6.973 92.965 0.004 326.000 0.000 0.000 0.059 0.000 6.977 92.961 0.004 328.120 0.000 0.000 0.058 0.000 6.916 93.023 0.003 330.240 0.000 0.000 0.057 0.000 6.910 93.030 0.003 332.360 0.000 0.000 0.059 0.000 7.038 92.900 0.003 334.480 0.000 0.000 0.062 0.000 7.311 92.624 0.003 336.600 0.000 0.000 0.065 0.000 7.636 92.296 0.003 338.720 0.000 0.000 0.068 0.000 7.848 92.081 0.003 340.840 0.000 0.000 0.068 0.000 7.831 92.097 0.003 342.960 0.000 0.000 0.066 0.000 7.624 92.307 0.003 345.080 0.000 0.000 0.062 0.000 7.252 92.683 0.003 347.200 0.000 0.000 0.056 0.000 6.760 93.181 0.003 349.320 0.000 0.000 0.051 0.000 6.247 93.700 0.003 351.440 0.000 0.000 0.045 0.000 5.704 94.248 0.003 353.560 0.000 0.000 0.039 0.000 5.180 94.777 0.003 355.680 0.000 0.000 0.034 0.000 4.689 95.274 0.003 1 COMPARISON SPECTRA NUMBER 15 RESIDUAL 275.12 *1 2S *-1.1004D-04 277.24 *1 2S *-2.8492D-05 279.36 *1 2S * 3.9637D-05 281.48 *1 2 S * 1.4151D-04 283.60 *1 2 S *-3.2683D-05 285.72 *1 + 2S + + + + + + + + * 4.9550D-05 287.84 *1 2 S *-2.3898D-04 289.96 *1 2S * 2.9927D-04 292.08 * 2S *-2.2084D-05 294.20 * 2S * 1.5419D-04 296.32 * 2S * 3.6874D-04 298.44 * S * 1.2019D-04 300.56 * S *-6.2022D-05 302.68 * 2S *-1.9905D-04 304.80 * 2S *-2.1384D-05 306.92 * + S + + + + + + + + *-2.8030D-05 309.04 * S * 1.6950D-04 311.16 * 2S * 3.8521D-04 313.28 * 2S * 5.3001D-04 315.40 * S * 1.3136D-04 317.52 * 2S * 2.6614D-04 319.64 * 2S * 2.5592D-04 321.76 * 2S *-1.4119D-04 323.88 * 2S *-2.1202D-04 326.00 *1 2S * 1.3285D-04 328.12 *1 + + 2S + + + + + + + *-3.7014D-04 330.24 *1 2S *-3.4482D-06 332.36 *1 2 S *-4.3974D-04 334.48 *1 2S * 8.8858D-04 336.60 *1 2S * 6.3731D-04 338.72 *1 2S * 6.7801D-05 340.84 *1 2S * 3.1458D-04 342.96 *1 2 S * 1.3800D-04 345.08 *1 2S * 1.3724D-04 347.20 *1 2S * 9.5029D-04 349.32 *1 + + +2S + + + + + + * 4.7945D-04 351.44 *1 2S *-3.0897D-04 353.56 *1 2S *-7.0333D-05 355.68 *1 2S *-5.9924D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 15 = 3.4794D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 275.120 0.000 0.000 0.027 0.000 5.156 94.812 0.004 277.240 0.000 0.000 0.038 0.000 6.811 93.146 0.005 279.360 0.000 0.000 0.050 0.000 8.558 91.387 0.005 281.480 0.000 0.000 0.059 0.000 9.927 90.009 0.005 283.600 0.000 0.000 0.062 0.000 10.503 89.431 0.005 285.720 0.000 0.000 0.058 0.000 10.162 89.775 0.005 287.840 0.000 0.000 0.050 0.000 9.087 90.857 0.005 289.960 0.000 0.000 0.041 0.000 7.655 92.298 0.006 292.080 0.000 0.000 0.032 0.000 6.339 93.622 0.006 294.200 0.000 0.000 0.026 0.000 5.230 94.738 0.006 296.320 0.000 0.000 0.021 0.000 4.446 95.527 0.006 298.440 0.000 0.000 0.019 0.000 4.001 95.974 0.005 300.560 0.000 0.000 0.018 0.000 3.794 96.182 0.006 302.680 0.000 0.000 0.018 0.000 3.735 96.241 0.006 304.800 0.000 0.000 0.018 0.000 3.692 96.284 0.006 306.920 0.000 0.000 0.018 0.000 3.650 96.326 0.006 309.040 0.000 0.000 0.017 0.000 3.589 96.387 0.006 311.160 0.000 0.000 0.017 0.000 3.555 96.422 0.006 313.280 0.000 0.000 0.017 0.000 3.568 96.410 0.006 315.400 0.000 0.000 0.018 0.000 3.682 96.295 0.005 317.520 0.000 0.000 0.019 0.000 3.866 96.110 0.005 319.640 0.000 0.000 0.021 0.000 4.102 95.872 0.006 321.760 0.000 0.000 0.022 0.000 4.314 95.658 0.006 323.880 0.000 0.000 0.023 0.000 4.429 95.542 0.006 326.000 0.000 0.000 0.023 0.000 4.432 95.539 0.006 328.120 0.000 0.000 0.023 0.000 4.392 95.580 0.006 330.240 0.000 0.000 0.022 0.000 4.387 95.585 0.005 332.360 0.000 0.000 0.023 0.000 4.472 95.501 0.005 334.480 0.000 0.000 0.024 0.000 4.650 95.321 0.005 336.600 0.000 0.000 0.026 0.000 4.863 95.107 0.005 338.720 0.000 0.000 0.027 0.000 5.002 94.966 0.005 340.840 0.000 0.000 0.027 0.000 4.991 94.977 0.005 342.960 0.000 0.000 0.026 0.000 4.855 95.114 0.005 345.080 0.000 0.000 0.024 0.000 4.611 95.360 0.005 347.200 0.000 0.000 0.022 0.000 4.290 95.683 0.005 349.320 0.000 0.000 0.020 0.000 3.956 96.019 0.005 351.440 0.000 0.000 0.017 0.000 3.605 96.373 0.005 353.560 0.000 0.000 0.015 0.000 3.267 96.713 0.005 355.680 0.000 0.000 0.013 0.000 2.951 97.030 0.005 1 COMPARISON SPECTRA NUMBER 16 RESIDUAL 275.12 *1 2S * 7.6575D-04 277.24 *1 2S * 9.7424D-04 279.36 *1 2S * 1.1476D-03 281.48 *1 2S * 1.2084D-03 283.60 *1 2S * 9.2579D-04 285.72 *1 + 2S + + + + + + + + * 5.3519D-04 287.84 * 2S * 9.3000D-04 289.96 * 2S * 5.3991D-04 292.08 * 2S *-1.3578D-04 294.20 * S *-7.7444D-05 296.32 * S * 1.3892D-04 298.44 * S *-1.9765D-04 300.56 * S * 2.7330D-05 302.68 * *T * 1.8714D-04 304.80 * 2S *-1.9280D-04 306.92 * + S + + + + + + + + *-1.8893D-04 309.04 * S *-2.3821D-04 311.16 * 2S *-7.9954D-04 313.28 * 2S *-4.9258D-04 315.40 * S *-2.4552D-04 317.52 * 2S *-2.5548D-04 319.64 * 2S *-7.0705D-04 321.76 * 2S *-1.0178D-03 323.88 * 2S *-3.9673D-04 326.00 * 2S *-9.9751D-04 328.12 * + + 2S + + + + + + + * 3.8883D-04 330.24 * 2S * 3.1679D-04 332.36 * S * 6.0115D-04 334.48 * 2S * 4.6333D-04 336.60 * 2S * 3.9031D-04 338.72 * 2S *-1.6923D-04 340.84 * S * 4.1621D-04 342.96 * S * 3.0915D-04 345.08 * 2S *-3.3206D-04 347.20 * 2S * 3.2725D-04 349.32 * + + + *E + + + + + + *-1.0867D-03 351.44 * 2S *-1.1050D-03 353.56 * S *-9.0688D-04 355.68 * S *-1.2401D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 16 = 6.8341D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 275.120 0.000 0.000 0.012 0.000 3.377 96.605 0.007 277.240 0.000 0.000 0.016 0.000 4.487 95.489 0.007 279.360 0.000 0.000 0.021 0.000 5.675 94.296 0.008 281.480 0.000 0.000 0.025 0.000 6.617 93.350 0.008 283.600 0.000 0.000 0.026 0.000 7.016 92.950 0.008 285.720 0.000 0.000 0.025 0.000 6.779 93.187 0.008 287.840 0.000 0.000 0.021 0.000 6.038 93.932 0.008 289.960 0.000 0.000 0.017 0.000 5.059 94.914 0.009 292.080 0.000 0.000 0.014 0.000 4.169 95.808 0.009 294.200 0.000 0.000 0.011 0.000 3.426 96.554 0.009 296.320 0.000 0.000 0.009 0.000 2.904 97.078 0.009 298.440 0.000 0.000 0.008 0.000 2.609 97.374 0.009 300.560 0.000 0.000 0.008 0.000 2.472 97.511 0.009 302.680 0.000 0.000 0.008 0.000 2.433 97.550 0.009 304.800 0.000 0.000 0.008 0.000 2.405 97.578 0.009 306.920 0.000 0.000 0.007 0.000 2.377 97.606 0.010 309.040 0.000 0.000 0.007 0.000 2.337 97.646 0.010 311.160 0.000 0.000 0.007 0.000 2.314 97.669 0.009 313.280 0.000 0.000 0.007 0.000 2.323 97.661 0.009 315.400 0.000 0.000 0.007 0.000 2.398 97.586 0.009 317.520 0.000 0.000 0.008 0.000 2.520 97.464 0.009 319.640 0.000 0.000 0.009 0.000 2.676 97.307 0.009 321.760 0.000 0.000 0.009 0.000 2.816 97.165 0.009 323.880 0.000 0.000 0.010 0.000 2.893 97.088 0.010 326.000 0.000 0.000 0.010 0.000 2.894 97.087 0.009 328.120 0.000 0.000 0.009 0.000 2.868 97.114 0.009 330.240 0.000 0.000 0.009 0.000 2.865 97.118 0.008 332.360 0.000 0.000 0.010 0.000 2.921 97.062 0.007 334.480 0.000 0.000 0.010 0.000 3.039 96.943 0.007 336.600 0.000 0.000 0.011 0.000 3.181 96.801 0.008 338.720 0.000 0.000 0.011 0.000 3.274 96.707 0.008 340.840 0.000 0.000 0.011 0.000 3.266 96.714 0.008 342.960 0.000 0.000 0.011 0.000 3.176 96.805 0.008 345.080 0.000 0.000 0.010 0.000 3.013 96.968 0.008 347.200 0.000 0.000 0.009 0.000 2.800 97.182 0.008 349.320 0.000 0.000 0.008 0.000 2.579 97.404 0.008 351.440 0.000 0.000 0.007 0.000 2.347 97.638 0.008 353.560 0.000 0.000 0.006 0.000 2.125 97.861 0.008 355.680 0.000 0.000 0.006 0.000 1.917 98.069 0.008 1 COMPARISON SPECTRA NUMBER 17 RESIDUAL 275.12 * S * 1.9785D-03 277.24 * 2S * 1.6677D-03 279.36 * 2S * 9.7779D-04 281.48 * 2S * 6.6536D-04 283.60 * 2S * 1.1478D-03 285.72 * + 2S + + + + + + + + * 7.6047D-04 287.84 * S * 5.5965D-04 289.96 * 2S *-2.6542D-04 292.08 * S *-1.1360D-04 294.20 * S * 4.5560D-05 296.32 * S *-2.3768D-04 298.44 * S *-1.2668D-04 300.56 * S *-4.3230D-04 302.68 * 2S *-4.9794D-04 304.80 * S *-7.5820D-04 306.92 * + *E + + + + + + + + *-1.1172D-03 309.04 * *E *-1.7219D-03 311.16 * 2S *-1.4242D-03 313.28 * S *-6.1829D-04 315.40 * *E *-6.6610D-04 317.52 * 2S *-6.3463D-04 319.64 * 2S *-1.0706D-03 321.76 * 2S *-1.7248D-03 323.88 * 2S *-1.1378D-03 326.00 * S *-9.8158D-04 328.12 * + + 2S + + + + + + + *-9.9259D-04 330.24 * 2S *-1.9798D-05 332.36 * S *-5.7530D-05 334.48 * 2S * 7.1036D-04 336.60 * S * 3.5897D-04 338.72 * 2S * 2.1686D-04 340.84 * S *-9.7602D-05 342.96 * S *-2.5194D-04 345.08 * 2S * 2.4276D-04 347.20 * 2S *-9.6182D-04 349.32 * + + + S + + + + + + * 5.2012D-04 351.44 * 2S * 1.0040D-03 353.56 * S *-8.1258D-05 355.68 * S * 3.2070D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 17 = 9.0423D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 275.120 0.000 0.000 0.006 0.000 2.361 97.624 0.010 277.240 0.000 0.000 0.008 0.000 3.148 96.833 0.011 279.360 0.000 0.000 0.010 0.000 3.996 95.981 0.012 281.480 0.000 0.000 0.012 0.000 4.674 95.302 0.012 283.600 0.000 0.000 0.013 0.000 4.961 95.014 0.012 285.720 0.000 0.000 0.012 0.000 4.791 95.185 0.012 287.840 0.000 0.000 0.010 0.000 4.257 95.720 0.012 289.960 0.000 0.000 0.008 0.000 3.556 96.423 0.013 292.080 0.000 0.000 0.007 0.000 2.922 97.058 0.014 294.200 0.000 0.000 0.005 0.000 2.395 97.586 0.013 296.320 0.000 0.000 0.004 0.000 2.027 97.956 0.013 298.440 0.000 0.000 0.004 0.000 1.820 98.164 0.013 300.560 0.000 0.000 0.004 0.000 1.724 98.260 0.013 302.680 0.000 0.000 0.004 0.000 1.696 98.287 0.013 304.800 0.000 0.000 0.004 0.000 1.676 98.306 0.014 306.920 0.000 0.000 0.004 0.000 1.657 98.326 0.014 309.040 0.000 0.000 0.004 0.000 1.628 98.354 0.014 311.160 0.000 0.000 0.003 0.000 1.613 98.370 0.014 313.280 0.000 0.000 0.003 0.000 1.618 98.365 0.013 315.400 0.000 0.000 0.004 0.000 1.671 98.312 0.013 317.520 0.000 0.000 0.004 0.000 1.757 98.227 0.013 319.640 0.000 0.000 0.004 0.000 1.867 98.116 0.013 321.760 0.000 0.000 0.004 0.000 1.965 98.016 0.014 323.880 0.000 0.000 0.005 0.000 2.019 97.962 0.014 326.000 0.000 0.000 0.005 0.000 2.020 97.961 0.013 328.120 0.000 0.000 0.005 0.000 2.002 97.981 0.013 330.240 0.000 0.000 0.005 0.000 2.000 97.984 0.012 332.360 0.000 0.000 0.005 0.000 2.039 97.945 0.011 334.480 0.000 0.000 0.005 0.000 2.123 97.862 0.011 336.600 0.000 0.000 0.005 0.000 2.223 97.761 0.011 338.720 0.000 0.000 0.005 0.000 2.288 97.695 0.011 340.840 0.000 0.000 0.005 0.000 2.283 97.700 0.012 342.960 0.000 0.000 0.005 0.000 2.219 97.764 0.012 345.080 0.000 0.000 0.005 0.000 2.104 97.879 0.012 347.200 0.000 0.000 0.004 0.000 1.954 98.029 0.012 349.320 0.000 0.000 0.004 0.000 1.799 98.186 0.012 351.440 0.000 0.000 0.004 0.000 1.636 98.349 0.012 353.560 0.000 0.000 0.003 0.000 1.480 98.505 0.012 355.680 0.000 0.000 0.003 0.000 1.334 98.651 0.012 1 COMPARISON SPECTRA NUMBER 18 RESIDUAL 275.12 * 3 2 S *-1.3868D-03 277.24 * 3 2 S *-6.4433D-04 279.36 * 3 2 S *-4.4043D-04 281.48 * 3 2 S *-2.5780D-05 283.60 * 3 2 S * 2.6289D-04 285.72 * 3 + 2 S + + + + + + + + *-1.2919D-04 287.84 * 3 2 S *-5.0181D-04 289.96 * 3 2 S * 4.4001D-06 292.08 * 3 2 S *-2.5952D-04 294.20 * 3 2 S *-1.0599D-03 296.32 * 3 2 S *-1.2886D-03 298.44 * 3 2 TE *-5.6761D-04 300.56 * 3 2 S *-3.8118D-04 302.68 * 3 2 S *-2.2210D-04 304.80 * 3 2 S *-7.6380D-04 306.92 * 3 + 2 S + + + + + + + + *-7.2876D-04 309.04 * 3 2 S *-7.4966D-04 311.16 * 3 2 S *-4.5274D-04 313.28 * 3 2 S *-2.6734D-04 315.40 * 3 2 S *-8.5627D-04 317.52 * 3 2 S *-7.7899D-04 319.64 * 3 2 S *-1.1341D-04 321.76 * 3 2 S * 1.0339D-03 323.88 * 3 2 S * 6.8729D-04 326.00 * 3 2 S * 1.2009D-03 328.12 * 3 + +2 S + + + + + + + * 2.5036D-04 330.24 * 3 2 S *-9.9239D-05 332.36 * 3 2 S *-6.6754D-04 334.48 * 3 2 S *-1.1714D-03 336.60 * 3 2 S *-7.0806D-04 338.72 * 3 2 S * 1.7190D-04 340.84 * 3 2 S * 3.3094D-04 342.96 * 3 2 S * 7.0038D-04 345.08 * 3 2 S * 5.9492D-04 347.20 * 3 2 S * 2.8126D-04 349.32 * 3 + + 2 + ET + + + + + + * 5.7331D-04 351.44 * 3 2 S *-2.3557D-04 353.56 * 3 2 S * 1.5298D-04 355.68 * 3 2 S * 4.3234D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 18 = 6.7858D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 275.120 0.000 0.000 0.000 0.000 0.002 88.396 11.603 277.240 0.000 0.000 0.000 0.000 0.002 87.546 12.451 279.360 0.000 0.000 0.000 0.000 0.003 86.483 13.514 281.480 0.000 0.000 0.000 0.000 0.003 86.042 13.955 283.600 0.000 0.000 0.000 0.000 0.004 86.148 13.849 285.720 0.000 0.000 0.000 0.000 0.003 86.158 13.838 287.840 0.000 0.000 0.000 0.000 0.003 85.915 14.082 289.960 0.000 0.000 0.000 0.000 0.002 85.295 14.703 292.080 0.000 0.000 0.000 0.000 0.002 84.855 15.143 294.200 0.000 0.000 0.000 0.000 0.002 85.149 14.849 296.320 0.000 0.000 0.000 0.000 0.001 85.623 14.375 298.440 0.000 0.000 0.000 0.000 0.001 85.908 14.091 300.560 0.000 0.000 0.000 0.000 0.001 85.895 14.104 302.680 0.000 0.000 0.000 0.000 0.001 85.425 14.573 304.800 0.000 0.000 0.000 0.000 0.001 84.831 15.168 306.920 0.000 0.000 0.000 0.000 0.001 84.403 15.596 309.040 0.000 0.000 0.000 0.000 0.001 84.317 15.682 311.160 0.000 0.000 0.000 0.000 0.001 84.849 15.150 313.280 0.000 0.000 0.000 0.000 0.001 85.574 14.425 315.400 0.000 0.000 0.000 0.000 0.001 85.991 14.008 317.520 0.000 0.000 0.000 0.000 0.001 85.998 14.001 319.640 0.000 0.000 0.000 0.000 0.001 85.595 14.404 321.760 0.000 0.000 0.000 0.000 0.001 85.024 14.975 323.880 0.000 0.000 0.000 0.000 0.001 84.662 15.337 326.000 0.000 0.000 0.000 0.000 0.001 85.080 14.919 328.120 0.000 0.000 0.000 0.000 0.001 85.840 14.159 330.240 0.000 0.000 0.000 0.000 0.001 86.833 13.166 332.360 0.000 0.000 0.000 0.000 0.001 87.604 12.394 334.480 0.000 0.000 0.000 0.000 0.001 87.741 12.258 336.600 0.000 0.000 0.000 0.000 0.002 87.493 12.505 338.720 0.000 0.000 0.000 0.000 0.002 87.192 12.806 340.840 0.000 0.000 0.000 0.000 0.002 86.850 13.148 342.960 0.000 0.000 0.000 0.000 0.002 86.699 13.300 345.080 0.000 0.000 0.000 0.000 0.001 86.650 13.348 347.200 0.000 0.000 0.000 0.000 0.001 86.707 13.292 349.320 0.000 0.000 0.000 0.000 0.001 86.718 13.280 351.440 0.000 0.000 0.000 0.000 0.001 86.689 13.310 353.560 0.000 0.000 0.000 0.000 0.001 86.497 13.502 355.680 0.000 0.000 0.000 0.000 0.001 86.359 13.641 1 COMPARISON SPECTRA NUMBER 19 RESIDUAL 275.12 * 3 2 S * 4.6286D-04 277.24 * 3 2 S * 2.1476D-04 279.36 * 3 2 S * 1.4677D-04 281.48 * 3 2 S * 8.2563D-06 283.60 * 3 2 S *-8.8271D-05 285.72 * 3 2 + S + + + + + + + + * 4.2932D-05 287.84 * 3 2 S * 1.6747D-04 289.96 * 3 2 S *-1.4948D-06 292.08 * 3 2 S * 8.6796D-05 294.20 * 3 2 S * 3.5423D-04 296.32 * 3 2 S * 4.3066D-04 298.44 * 3 2 S * 1.8976D-04 300.56 * 3 2 S * 1.2750D-04 302.68 * 3 2 S * 7.4344D-05 304.80 * 3 2 S * 2.5548D-04 306.92 * 3 + S + + + + + + + + * 2.4388D-04 309.04 * 3 2 S * 2.5099D-04 311.16 * 3 2 S * 1.5176D-04 313.28 * 3 2 S * 8.9534D-05 315.40 * 3 2 S * 2.8637D-04 317.52 * 3 2 S * 2.6053D-04 319.64 * 3 2 S * 3.8233D-05 321.76 * 3 2 S *-3.4498D-04 323.88 * 3 2 S *-2.2934D-04 326.00 * 3 2 S *-4.0093D-04 328.12 * + 2 + S + + + + + + + *-8.3449D-05 330.24 * 3 2 S * 3.3133D-05 332.36 * 3 2 S * 2.2304D-04 334.48 * 3 2 S * 3.9120D-04 336.60 * 3 2 S * 2.3642D-04 338.72 * 3 2 S *-5.7498D-05 340.84 * 3 2 S *-1.1069D-04 342.96 * 3 2 S *-2.3406D-04 345.08 * 3 2 S *-1.9885D-04 347.20 * 3 2 S *-9.3882D-05 349.32 * + 3 + + S + + + + + + *-1.9161D-04 351.44 * 3 2 S * 7.8670D-05 353.56 * 3 2 S *-5.0939D-05 355.68 * 3 2 S *-1.4430D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 19 = 2.2670D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 275.120 0.000 0.000 0.000 0.000 0.000 64.264 35.736 277.240 0.000 0.000 0.000 0.000 0.000 62.401 37.599 279.360 0.000 0.000 0.000 0.000 0.000 60.169 39.831 281.480 0.000 0.000 0.000 0.000 0.001 59.273 40.727 283.600 0.000 0.000 0.000 0.000 0.001 59.487 40.512 285.720 0.000 0.000 0.000 0.000 0.001 59.508 40.491 287.840 0.000 0.000 0.000 0.000 0.000 59.018 40.981 289.960 0.000 0.000 0.000 0.000 0.000 57.795 42.205 292.080 0.000 0.000 0.000 0.000 0.000 56.946 43.054 294.200 0.000 0.000 0.000 0.000 0.000 57.511 42.489 296.320 0.000 0.000 0.000 0.000 0.000 58.436 41.563 298.440 0.000 0.000 0.000 0.000 0.000 59.001 40.999 300.560 0.000 0.000 0.000 0.000 0.000 58.975 41.024 302.680 0.000 0.000 0.000 0.000 0.000 58.047 41.952 304.800 0.000 0.000 0.000 0.000 0.000 56.900 43.100 306.920 0.000 0.000 0.000 0.000 0.000 56.092 43.908 309.040 0.000 0.000 0.000 0.000 0.000 55.931 44.069 311.160 0.000 0.000 0.000 0.000 0.000 56.934 43.065 313.280 0.000 0.000 0.000 0.000 0.000 58.339 41.661 315.400 0.000 0.000 0.000 0.000 0.000 59.168 40.832 317.520 0.000 0.000 0.000 0.000 0.000 59.182 40.818 319.640 0.000 0.000 0.000 0.000 0.000 58.380 41.619 321.760 0.000 0.000 0.000 0.000 0.000 57.269 42.731 323.880 0.000 0.000 0.000 0.000 0.000 56.578 43.422 326.000 0.000 0.000 0.000 0.000 0.000 57.377 42.623 328.120 0.000 0.000 0.000 0.000 0.000 58.866 41.133 330.240 0.000 0.000 0.000 0.000 0.000 60.888 39.112 332.360 0.000 0.000 0.000 0.000 0.000 62.524 37.475 334.480 0.000 0.000 0.000 0.000 0.000 62.820 37.180 336.600 0.000 0.000 0.000 0.000 0.000 62.285 37.715 338.720 0.000 0.000 0.000 0.000 0.000 61.644 38.356 340.840 0.000 0.000 0.000 0.000 0.000 60.926 39.074 342.960 0.000 0.000 0.000 0.000 0.000 60.610 39.390 345.080 0.000 0.000 0.000 0.000 0.000 60.510 39.490 347.200 0.000 0.000 0.000 0.000 0.000 60.627 39.373 349.320 0.000 0.000 0.000 0.000 0.000 60.651 39.349 351.440 0.000 0.000 0.000 0.000 0.000 60.589 39.411 353.560 0.000 0.000 0.000 0.000 0.000 60.194 39.806 355.680 0.000 0.000 0.000 0.000 0.000 59.911 40.089