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 Tomáš Syrový METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* ABSENT ABSENT ambr ABSENT H ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 ambr(1)H(1)................... 8.0000 VARY VARY 2 ambr(2)H(1)................... 11.0000 VARY VARY NUMBER OF METALS = 0 NUMBER OF LIGANDS = 1 NUMBER OF COMPLEXES = 2 NUMBER OF CONSTANT TO BE VARIED = 2 NUMBER OF SETS OF MOLAR ABSORPTIVITIES TO BE FOUND = 3 THE FOLLOWING#MOL. ABS. OF THE COMPONENT(S) WILL BE VARIED. I.E... ambr 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 335.0 TO 274.4 AT -1.6 INTERVALS ABSORBANCE MATRIX FOR 20 SOLUTIONS AND 39 WAVELENGTHES SOLN. A B S O R B A N C E M E A S U R E D 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 0.1885 0.1927 0.2008 0.2125 0.2266 0.2442 0.2641 0.2862 0.3097 0.3351 0.3589 0.3817 0.4031 0.4212 0.4362 0.4471 0.4513 0.4500 0.4410 0.4258 0.4044 0.3784 0.3496 0.3189 0.2877 0.2564 0.2260 0.1965 0.1693 0.1435 0.1209 0.1004 0.0826 0.0672 0.0539 0.0436 0.0344 0.0268 0.0214 2 0.1839 0.1880 0.1951 0.2062 0.2197 0.2365 0.2557 0.2773 0.3008 0.3254 0.3488 0.3717 0.3930 0.4117 0.4278 0.4396 0.4451 0.4458 0.4392 0.4266 0.4073 0.3849 0.3580 0.3303 0.3001 0.2702 0.2405 0.2121 0.1840 0.1579 0.1346 0.1129 0.0943 0.0774 0.0631 0.0509 0.0406 0.0320 0.0253 3 0.1807 0.1839 0.1904 0.2012 0.2142 0.2306 0.2492 0.2700 0.2932 0.3174 0.3407 0.3637 0.3853 0.4046 0.4213 0.4345 0.4409 0.4429 0.4386 0.4276 0.4106 0.3898 0.3658 0.3390 0.3106 0.2812 0.2520 0.2239 0.1955 0.1693 0.1451 0.1229 0.1028 0.0852 0.0697 0.0565 0.0449 0.0354 0.0278 4 0.1760 0.1785 0.1841 0.1937 0.2062 0.2212 0.2390 0.2594 0.2820 0.3065 0.3296 0.3533 0.3758 0.3973 0.4157 0.4312 0.4417 0.4474 0.4469 0.4408 0.4288 0.4127 0.3918 0.3687 0.3423 0.3150 0.2866 0.2576 0.2290 0.2011 0.1749 0.1501 0.1282 0.1073 0.0884 0.0723 0.0578 0.0455 0.0356 5 0.1754 0.1777 0.1830 0.1925 0.2042 0.2194 0.2372 0.2573 0.2796 0.3040 0.3275 0.3512 0.3741 0.3959 0.4148 0.4309 0.4415 0.4481 0.4486 0.4432 0.4327 0.4169 0.3971 0.3747 0.3492 0.3222 0.2937 0.2645 0.2364 0.2076 0.1813 0.1565 0.1329 0.1119 0.0918 0.0756 0.0607 0.0475 0.0370 6 0.1742 0.1762 0.1810 0.1900 0.2014 0.2169 0.2341 0.2545 0.2767 0.3008 0.3241 0.3479 0.3710 0.3934 0.4128 0.4296 0.4412 0.4489 0.4507 0.4466 0.4374 0.4232 0.4044 0.3827 0.3577 0.3318 0.3034 0.2749 0.2455 0.2169 0.1892 0.1640 0.1398 0.1180 0.0978 0.0806 0.0639 0.0506 0.0397 7 0.1726 0.1745 0.1790 0.1878 0.1990 0.2140 0.2312 0.2511 0.2738 0.2975 0.3215 0.3457 0.3693 0.3917 0.4121 0.4294 0.4424 0.4513 0.4544 0.4523 0.4438 0.4314 0.4141 0.3933 0.3702 0.3436 0.3158 0.2875 0.2582 0.2288 0.2014 0.1758 0.1510 0.1283 0.1072 0.0889 0.0720 0.0580 0.0460 8 0.1714 0.1729 0.1771 0.1856 0.1962 0.2109 0.2280 0.2475 0.2697 0.2935 0.3173 0.3414 0.3657 0.3887 0.4095 0.4286 0.4423 0.4527 0.4569 0.4561 0.4493 0.4382 0.4222 0.4028 0.3798 0.3540 0.3261 0.2975 0.2674 0.2375 0.2093 0.1822 0.1562 0.1323 0.1101 0.0907 0.0726 0.0574 0.0452 9 0.1703 0.1709 0.1747 0.1827 0.1935 0.2073 0.2243 0.2435 0.2657 0.2895 0.3136 0.3381 0.3631 0.3870 0.4095 0.4292 0.4449 0.4574 0.4635 0.4649 0.4602 0.4516 0.4376 0.4192 0.3974 0.3722 0.3444 0.3154 0.2848 0.2540 0.2244 0.1961 0.1690 0.1435 0.1193 0.0979 0.0789 0.0615 0.0480 10 0.1704 0.1708 0.1744 0.1820 0.1925 0.2061 0.2231 0.2422 0.2645 0.2884 0.3126 0.3377 0.3630 0.3878 0.4104 0.4310 0.4477 0.4610 0.4690 0.4713 0.4682 0.4606 0.4468 0.4299 0.4079 0.3832 0.3558 0.3266 0.2957 0.2642 0.2345 0.2049 0.1766 0.1500 0.1254 0.1030 0.0832 0.0645 0.0506 11 0.1699 0.1699 0.1731 0.1806 0.1905 0.2045 0.2210 0.2400 0.2623 0.2867 0.3109 0.3369 0.3632 0.3881 0.4124 0.4347 0.4524 0.4670 0.4765 0.4806 0.4792 0.4730 0.4611 0.4452 0.4241 0.3996 0.3716 0.3428 0.3109 0.2790 0.2474 0.2174 0.1878 0.1604 0.1342 0.1104 0.0887 0.0699 0.0545 12 0.1709 0.1708 0.1739 0.1815 0.1913 0.2052 0.2217 0.2406 0.2632 0.2871 0.3121 0.3384 0.3646 0.3906 0.4157 0.4386 0.4572 0.4737 0.4844 0.4902 0.4902 0.4847 0.4744 0.4590 0.4390 0.4146 0.3866 0.3567 0.3246 0.2921 0.2597 0.2287 0.1972 0.1689 0.1412 0.1167 0.0942 0.0741 0.0576 13 0.1717 0.1714 0.1736 0.1808 0.1904 0.2040 0.2207 0.2398 0.2619 0.2867 0.3116 0.3377 0.3647 0.3914 0.4173 0.4414 0.4611 0.4781 0.4906 0.4974 0.4989 0.4948 0.4855 0.4713 0.4510 0.4268 0.3997 0.3692 0.3366 0.3021 0.2704 0.2375 0.2056 0.1756 0.1476 0.1214 0.0979 0.0765 0.0597 14 0.1705 0.1695 0.1719 0.1785 0.1883 0.2017 0.2180 0.2377 0.2598 0.2842 0.3098 0.3365 0.3646 0.3920 0.4182 0.4434 0.4645 0.4827 0.4964 0.5049 0.5074 0.5043 0.4960 0.4823 0.4628 0.4395 0.4119 0.3813 0.3487 0.3148 0.2805 0.2480 0.2154 0.1844 0.1548 0.1286 0.1042 0.0824 0.0640 15 0.1708 0.1699 0.1717 0.1783 0.1881 0.2013 0.2176 0.2369 0.2594 0.2842 0.3101 0.3376 0.3655 0.3939 0.4218 0.4475 0.4699 0.4897 0.5044 0.5145 0.5185 0.5171 0.5094 0.4963 0.4776 0.4541 0.4257 0.3948 0.3612 0.3259 0.2906 0.2567 0.2221 0.1907 0.1594 0.1318 0.1055 0.0831 0.0642 16 0.1721 0.1708 0.1726 0.1792 0.1886 0.2021 0.2186 0.2380 0.2604 0.2864 0.3119 0.3398 0.3687 0.3978 0.4256 0.4523 0.4754 0.4962 0.5118 0.5226 0.5269 0.5267 0.5193 0.5069 0.4883 0.4644 0.4362 0.4043 0.3708 0.3344 0.2994 0.2630 0.2294 0.1960 0.1643 0.1353 0.1091 0.0849 0.0654 17 0.1729 0.1716 0.1733 0.1800 0.1892 0.2027 0.2191 0.2392 0.2616 0.2871 0.3132 0.3419 0.3713 0.4010 0.4296 0.4574 0.4811 0.5029 0.5194 0.5311 0.5369 0.5370 0.5306 0.5185 0.4993 0.4762 0.4475 0.4155 0.3808 0.3441 0.3079 0.2715 0.2360 0.2023 0.1690 0.1402 0.1125 0.0883 0.0678 18 0.1756 0.1737 0.1752 0.1815 0.1912 0.2043 0.2212 0.2405 0.2640 0.2901 0.3173 0.3459 0.3762 0.4068 0.4368 0.4657 0.4908 0.5141 0.5321 0.5456 0.5526 0.5537 0.5488 0.5368 0.5190 0.4948 0.4658 0.4333 0.3975 0.3599 0.3220 0.2847 0.2472 0.2123 0.1778 0.1468 0.1181 0.0923 0.0714 19 0.1770 0.1749 0.1765 0.1828 0.1922 0.2058 0.2224 0.2428 0.2660 0.2925 0.3197 0.3494 0.3803 0.4107 0.4411 0.4702 0.4966 0.5206 0.5388 0.5523 0.5593 0.5611 0.5560 0.5450 0.5264 0.5028 0.4735 0.4406 0.4041 0.3653 0.3279 0.2894 0.2515 0.2154 0.1809 0.1489 0.1199 0.0940 0.0725 20 0.1781 0.1758 0.1778 0.1839 0.1933 0.2069 0.2238 0.2438 0.2675 0.2943 0.3219 0.3514 0.3825 0.4140 0.4458 0.4753 0.5014 0.5258 0.5449 0.5586 0.5664 0.5684 0.5638 0.5520 0.5337 0.5101 0.4802 0.4468 0.4100 0.3711 0.3326 0.2940 0.2557 0.2192 0.1839 0.1514 0.1216 0.0951 0.0733 TRACE= 4.133876 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 39 COLUMNS AND 20 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 4.094713 4.094713 0.039163 38 0.032103 2 0.039153 4.133866 0.000010 37 0.000519 3 0.000008 4.133874 0.000002 36 0.000252 4 0.000001 4.133875 0.000001 35 0.000189 5 0.000000 4.133875 0.000001 34 0.000186 6 0.000000 4.133875 0.000001 33 0.000184 7 0.000000 4.133875 0.000001 32 0.000182 8 0.000000 4.133875 0.000001 31 0.000179 9 0.000000 4.133875 0.000001 30 0.000177 10 0.000000 4.133875 0.000001 29 0.000175 11 0.000000 4.133875 0.000001 28 0.000173 12 0.000000 4.133875 0.000001 27 0.000170 13 0.000000 4.133875 0.000001 26 0.000168 14 0.000000 4.133875 0.000001 25 0.000166 15 0.000000 4.133875 0.000001 24 0.000164 16 0.000000 4.133875 0.000001 23 0.000162 17 0.000000 4.133875 0.000001 22 0.000160 18 0.000000 4.133875 0.000001 21 0.000158 19 0.000000 4.133875 0.000000 20 0.000156 20 0.000000 4.133875 0.000000 19 0.000154 21 0.000000 4.133875 0.000000 18 0.000153 22 0.000000 4.133875 0.000000 17 0.000151 23 0.000000 4.133875 0.000000 16 0.000149 24 0.000000 4.133875 0.000000 15 0.000147 25 0.000000 4.133875 0.000000 14 0.000146 26 0.000000 4.133875 0.000000 13 0.000144 27 0.000000 4.133875 0.000000 12 0.000142 28 0.000000 4.133875 0.000000 11 0.000140 29 0.000000 4.133875 0.000000 10 0.000137 30 0.000000 4.133875 0.000000 9 0.000134 31 0.000000 4.133875 0.000000 8 0.000132 32 0.000000 4.133875 0.000000 7 0.000129 33 0.000000 4.133875 0.000000 6 0.000127 34 0.000000 4.133875 0.000000 5 0.000124 35 0.000000 4.133875 0.000000 4 0.000122 36 0.000000 4.133875 0.000000 3 0.000119 37 0.000000 4.133875 0.000000 2 0.000116 38 0.000000 4.133875 0.000000 1 0.000112 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 13 1 -0.001 2 -0.001 38 0.001 TRACE= 4.133852 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 39 COLUMNS AND 20 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 4.094687 4.094687 0.039165 38 0.032104 2 0.039155 4.133842 0.000010 37 0.000516 3 0.000008 4.133850 0.000002 36 0.000245 4 0.000001 4.133851 0.000001 35 0.000192 5 0.000000 4.133851 0.000001 34 0.000189 6 0.000000 4.133851 0.000001 33 0.000187 7 0.000000 4.133851 0.000001 32 0.000184 8 0.000000 4.133851 0.000001 31 0.000182 9 0.000000 4.133851 0.000001 30 0.000180 10 0.000000 4.133851 0.000001 29 0.000178 11 0.000000 4.133851 0.000001 28 0.000176 12 0.000000 4.133851 0.000001 27 0.000174 13 0.000000 4.133851 0.000001 26 0.000172 14 0.000000 4.133851 0.000001 25 0.000170 15 0.000000 4.133851 0.000001 24 0.000168 16 0.000000 4.133851 0.000001 23 0.000166 17 0.000000 4.133851 0.000001 22 0.000164 18 0.000000 4.133851 0.000001 21 0.000162 19 0.000000 4.133851 0.000001 20 0.000161 20 0.000000 4.133851 0.000000 19 0.000159 21 0.000000 4.133851 0.000000 18 0.000157 22 0.000000 4.133851 0.000000 17 0.000156 23 0.000000 4.133851 0.000000 16 0.000154 24 0.000000 4.133851 0.000000 15 0.000152 25 0.000000 4.133851 0.000000 14 0.000151 26 0.000000 4.133851 0.000000 13 0.000150 27 0.000000 4.133851 0.000000 12 0.000148 28 0.000000 4.133851 0.000000 11 0.000146 29 0.000000 4.133851 0.000000 10 0.000144 30 0.000000 4.133851 0.000000 9 0.000142 31 0.000000 4.133851 0.000000 8 0.000140 32 0.000000 4.133851 0.000000 7 0.000138 33 0.000000 4.133851 0.000000 6 0.000136 34 0.000000 4.133851 0.000000 5 0.000132 35 0.000000 4.133851 0.000000 4 0.000129 36 0.000000 4.133851 0.000000 3 0.000125 37 0.000000 4.133851 0.000000 2 0.000119 38 0.000000 4.133851 0.000000 1 0.000112 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 2.5016D-04 0.0000D-01 9.080 1.000 0.00 0.00 0.00 0.00 0.00********** 2 0.0000D-01 0.0000D-01 2.5016D-04 0.0000D-01 8.841 1.000 0.00 0.00 0.00 0.00 0.00********** 3 0.0000D-01 0.0000D-01 2.5016D-04 0.0000D-01 8.693 1.000 0.00 0.00 0.00 0.00 0.00********** 4 0.0000D-01 0.0000D-01 2.5016D-04 0.0000D-01 8.404 1.000 0.00 0.00 0.00 0.00 0.00********** 5 0.0000D-01 0.0000D-01 2.5016D-04 0.0000D-01 8.350 1.000 0.00 0.00 0.00 0.00 0.00********** 6 0.0000D-01 0.0000D-01 2.5016D-04 0.0000D-01 8.265 1.000 0.00 0.00 0.00 0.00 0.00********** 7 0.0000D-01 0.0000D-01 2.5016D-04 0.0000D-01 8.176 1.000 0.00 0.00 0.00 0.00 0.00********** 8 0.0000D-01 0.0000D-01 2.5016D-04 0.0000D-01 8.096 1.000 0.00 0.00 0.00 0.00 0.00********** 9 0.0000D-01 0.0000D-01 2.5016D-04 0.0000D-01 7.962 1.000 0.00 0.00 0.00 0.00 0.00********** 10 0.0000D-01 0.0000D-01 2.5016D-04 0.0000D-01 7.883 1.000 0.00 0.00 0.00 0.00 0.00********** 11 0.0000D-01 0.0000D-01 2.5016D-04 0.0000D-01 7.775 1.000 0.00 0.00 0.00 0.00 0.00********** 12 0.0000D-01 0.0000D-01 2.5016D-04 0.0000D-01 7.667 1.000 0.00 0.00 0.00 0.00 0.00********** 13 0.0000D-01 0.0000D-01 2.5016D-04 0.0000D-01 7.563 1.000 0.00 0.00 0.00 0.00 0.00********** 14 0.0000D-01 0.0000D-01 2.5016D-04 0.0000D-01 7.446 1.000 0.00 0.00 0.00 0.00 0.00********** 15 0.0000D-01 0.0000D-01 2.5016D-04 0.0000D-01 7.296 1.000 0.00 0.00 0.00 0.00 0.00********** 16 0.0000D-01 0.0000D-01 2.5016D-04 0.0000D-01 7.196 1.000 0.00 0.00 0.00 0.00 0.00********** 17 0.0000D-01 0.0000D-01 2.5016D-04 0.0000D-01 7.065 1.000 0.00 0.00 0.00 0.00 0.00********** 18 0.0000D-01 0.0000D-01 2.5016D-04 0.0000D-01 6.721 1.000 0.00 0.00 0.00 0.00 0.00********** 19 0.0000D-01 0.0000D-01 2.5016D-04 0.0000D-01 6.611 1.000 0.00 0.00 0.00 0.00 0.00********** 20 0.0000D-01 0.0000D-01 2.5016D-04 0.0000D-01 6.434 1.000 0.00 0.00 0.00 0.00 0.00********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.359997D-01 -0.665583D-02 CC = -0.665583D-02 0.342477D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.356468D-02 DE = -0.510973D-03 CK= 0.170733D-02 DE = 0.100689D-02 BC(INVERT) = 0.433567D+02 0.842613D+02 BC(INVERT) = 0.842613D+02 0.455747D+03 CORRELATION MATRIX 0.100000D+01 0.599429D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 1.6728D-03 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.2892D-03 1 7.9893 0.0085 SHIFT= -0.0107 2 11.4777 0.0275 SHIFT= 0.4777 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.393064D-01 -0.163377D-01 CC = -0.163377D-01 0.118431D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.128375D-02 DE = -0.106130D-02 CK= -0.122039D-02 DE = 0.190557D-02 BC(INVERT) = 0.596366D+02 0.822698D+02 BC(INVERT) = 0.822698D+02 0.197930D+03 CORRELATION MATRIX 0.100000D+01 0.757230D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.2076D-03 1 7.9655 0.0093 SHIFT= -0.0238 2 11.3418 0.0170 SHIFT= -0.1359 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.349016D-01 -0.123078D-01 CC = -0.123078D-01 0.941625D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.108939D-03 DE = -0.674586D-03 CK= -0.502676D-04 DE = 0.168697D-02 BC(INVERT) = 0.531507D+02 0.694720D+02 BC(INVERT) = 0.694720D+02 0.197005D+03 CORRELATION MATRIX 0.100000D+01 0.678918D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.2073D-03 1 7.9678 0.0088 SHIFT= 0.0023 2 11.3395 0.0169 SHIFT= -0.0023 3 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.351404D-01 -0.123357D-01 CC = -0.123357D-01 0.932789D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.144059D-04 DE = -0.690031D-03 CK= -0.258217D-05 DE = 0.167914D-02 BC(INVERT) = 0.531154D+02 0.702429D+02 BC(INVERT) = 0.702429D+02 0.200099D+03 CORRELATION MATRIX 0.100000D+01 0.681350D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.2073D-03 1 7.9683 0.0088 SHIFT= 0.0006 2 11.3400 0.0171 SHIFT= 0.0005 4 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 4 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 20 SOLUTIONS AND 39 WAVELENGTHES SOLN. A B S O R B A N C E S M O O T H E D 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 0.1885 0.1927 0.2008 0.2125 0.2266 0.2442 0.2641 0.2862 0.3097 0.3351 0.3589 0.3817 0.4031 0.4212 0.4362 0.4471 0.4513 0.4500 0.4410 0.4258 0.4044 0.3784 0.3496 0.3189 0.2877 0.2564 0.2260 0.1965 0.1693 0.1435 0.1209 0.1004 0.0826 0.0672 0.0539 0.0436 0.0344 0.0268 0.0214 2 0.1839 0.1880 0.1951 0.2062 0.2197 0.2365 0.2557 0.2773 0.3008 0.3254 0.3488 0.3717 0.3930 0.4117 0.4278 0.4396 0.4451 0.4458 0.4392 0.4266 0.4073 0.3849 0.3580 0.3303 0.3001 0.2702 0.2405 0.2121 0.1840 0.1579 0.1346 0.1129 0.0943 0.0774 0.0631 0.0509 0.0406 0.0320 0.0253 3 0.1807 0.1839 0.1904 0.2012 0.2142 0.2306 0.2492 0.2700 0.2932 0.3174 0.3407 0.3637 0.3853 0.4046 0.4213 0.4345 0.4409 0.4429 0.4386 0.4276 0.4106 0.3898 0.3658 0.3390 0.3106 0.2812 0.2520 0.2239 0.1955 0.1693 0.1451 0.1229 0.1028 0.0852 0.0697 0.0565 0.0449 0.0354 0.0278 4 0.1760 0.1785 0.1841 0.1937 0.2062 0.2212 0.2390 0.2594 0.2820 0.3065 0.3296 0.3533 0.3758 0.3973 0.4157 0.4312 0.4417 0.4474 0.4469 0.4408 0.4288 0.4127 0.3918 0.3687 0.3423 0.3150 0.2866 0.2576 0.2290 0.2011 0.1749 0.1501 0.1282 0.1073 0.0884 0.0723 0.0578 0.0455 0.0356 5 0.1754 0.1777 0.1830 0.1925 0.2042 0.2194 0.2372 0.2573 0.2796 0.3040 0.3275 0.3512 0.3741 0.3959 0.4148 0.4309 0.4415 0.4481 0.4486 0.4432 0.4327 0.4169 0.3971 0.3747 0.3492 0.3222 0.2937 0.2645 0.2364 0.2076 0.1813 0.1565 0.1329 0.1119 0.0918 0.0756 0.0607 0.0475 0.0370 6 0.1742 0.1762 0.1810 0.1900 0.2014 0.2169 0.2341 0.2545 0.2767 0.3008 0.3241 0.3479 0.3710 0.3934 0.4128 0.4296 0.4412 0.4489 0.4507 0.4466 0.4374 0.4232 0.4044 0.3827 0.3577 0.3318 0.3034 0.2749 0.2455 0.2169 0.1892 0.1640 0.1398 0.1180 0.0978 0.0806 0.0639 0.0506 0.0397 7 0.1726 0.1745 0.1790 0.1878 0.1990 0.2140 0.2312 0.2511 0.2738 0.2975 0.3215 0.3457 0.3693 0.3917 0.4121 0.4294 0.4424 0.4513 0.4544 0.4523 0.4438 0.4314 0.4141 0.3933 0.3702 0.3436 0.3158 0.2875 0.2582 0.2288 0.2014 0.1758 0.1510 0.1283 0.1072 0.0889 0.0720 0.0580 0.0460 8 0.1714 0.1729 0.1771 0.1856 0.1962 0.2109 0.2280 0.2475 0.2697 0.2935 0.3173 0.3414 0.3657 0.3887 0.4095 0.4286 0.4423 0.4527 0.4569 0.4561 0.4493 0.4382 0.4222 0.4028 0.3798 0.3540 0.3261 0.2975 0.2674 0.2375 0.2093 0.1822 0.1562 0.1323 0.1101 0.0907 0.0726 0.0574 0.0452 9 0.1703 0.1709 0.1747 0.1827 0.1935 0.2073 0.2243 0.2435 0.2657 0.2895 0.3136 0.3381 0.3631 0.3870 0.4095 0.4292 0.4449 0.4574 0.4635 0.4649 0.4602 0.4516 0.4376 0.4192 0.3974 0.3722 0.3444 0.3154 0.2848 0.2540 0.2244 0.1961 0.1690 0.1435 0.1193 0.0979 0.0789 0.0615 0.0480 10 0.1704 0.1708 0.1744 0.1820 0.1925 0.2061 0.2231 0.2422 0.2645 0.2884 0.3126 0.3377 0.3630 0.3878 0.4104 0.4310 0.4477 0.4610 0.4690 0.4713 0.4682 0.4606 0.4468 0.4299 0.4079 0.3832 0.3558 0.3266 0.2957 0.2642 0.2345 0.2049 0.1766 0.1500 0.1254 0.1030 0.0832 0.0645 0.0506 11 0.1699 0.1699 0.1731 0.1806 0.1905 0.2045 0.2210 0.2400 0.2623 0.2867 0.3109 0.3369 0.3632 0.3881 0.4124 0.4347 0.4524 0.4670 0.4765 0.4806 0.4792 0.4730 0.4611 0.4452 0.4241 0.3996 0.3716 0.3428 0.3109 0.2790 0.2474 0.2174 0.1878 0.1604 0.1342 0.1104 0.0887 0.0699 0.0545 12 0.1709 0.1708 0.1739 0.1815 0.1913 0.2052 0.2217 0.2406 0.2632 0.2871 0.3121 0.3384 0.3646 0.3906 0.4157 0.4386 0.4572 0.4737 0.4844 0.4902 0.4902 0.4847 0.4744 0.4590 0.4390 0.4146 0.3866 0.3567 0.3246 0.2921 0.2597 0.2287 0.1972 0.1689 0.1412 0.1167 0.0942 0.0741 0.0576 13 0.1708 0.1704 0.1736 0.1808 0.1904 0.2040 0.2207 0.2398 0.2619 0.2867 0.3116 0.3377 0.3647 0.3914 0.4173 0.4414 0.4611 0.4781 0.4906 0.4974 0.4989 0.4948 0.4855 0.4713 0.4510 0.4268 0.3997 0.3692 0.3366 0.3021 0.2704 0.2375 0.2056 0.1756 0.1476 0.1214 0.0979 0.0772 0.0597 14 0.1705 0.1695 0.1719 0.1785 0.1883 0.2017 0.2180 0.2377 0.2598 0.2842 0.3098 0.3365 0.3646 0.3920 0.4182 0.4434 0.4645 0.4827 0.4964 0.5049 0.5074 0.5043 0.4960 0.4823 0.4628 0.4395 0.4119 0.3813 0.3487 0.3148 0.2805 0.2480 0.2154 0.1844 0.1548 0.1286 0.1042 0.0824 0.0640 15 0.1708 0.1699 0.1717 0.1783 0.1881 0.2013 0.2176 0.2369 0.2594 0.2842 0.3101 0.3376 0.3655 0.3939 0.4218 0.4475 0.4699 0.4897 0.5044 0.5145 0.5185 0.5171 0.5094 0.4963 0.4776 0.4541 0.4257 0.3948 0.3612 0.3259 0.2906 0.2567 0.2221 0.1907 0.1594 0.1318 0.1055 0.0831 0.0642 16 0.1721 0.1708 0.1726 0.1792 0.1886 0.2021 0.2186 0.2380 0.2604 0.2864 0.3119 0.3398 0.3687 0.3978 0.4256 0.4523 0.4754 0.4962 0.5118 0.5226 0.5269 0.5267 0.5193 0.5069 0.4883 0.4644 0.4362 0.4043 0.3708 0.3344 0.2994 0.2630 0.2294 0.1960 0.1643 0.1353 0.1091 0.0849 0.0654 17 0.1729 0.1716 0.1733 0.1800 0.1892 0.2027 0.2191 0.2392 0.2616 0.2871 0.3132 0.3419 0.3713 0.4010 0.4296 0.4574 0.4811 0.5029 0.5194 0.5311 0.5369 0.5370 0.5306 0.5185 0.4993 0.4762 0.4475 0.4155 0.3808 0.3441 0.3079 0.2715 0.2360 0.2023 0.1690 0.1402 0.1125 0.0883 0.0678 18 0.1756 0.1737 0.1752 0.1815 0.1912 0.2043 0.2212 0.2405 0.2640 0.2901 0.3173 0.3459 0.3762 0.4068 0.4368 0.4657 0.4908 0.5141 0.5321 0.5456 0.5526 0.5537 0.5488 0.5368 0.5190 0.4948 0.4658 0.4333 0.3975 0.3599 0.3220 0.2847 0.2472 0.2123 0.1778 0.1468 0.1181 0.0923 0.0714 19 0.1770 0.1749 0.1765 0.1828 0.1922 0.2058 0.2224 0.2428 0.2660 0.2925 0.3197 0.3494 0.3803 0.4107 0.4411 0.4702 0.4966 0.5206 0.5388 0.5523 0.5593 0.5611 0.5560 0.5450 0.5264 0.5028 0.4735 0.4406 0.4041 0.3653 0.3279 0.2894 0.2515 0.2154 0.1809 0.1489 0.1199 0.0940 0.0725 20 0.1781 0.1758 0.1778 0.1839 0.1933 0.2069 0.2238 0.2438 0.2675 0.2943 0.3219 0.3514 0.3825 0.4140 0.4458 0.4753 0.5014 0.5258 0.5449 0.5586 0.5664 0.5684 0.5638 0.5520 0.5337 0.5101 0.4802 0.4468 0.4100 0.3711 0.3326 0.2940 0.2557 0.2192 0.1839 0.1514 0.1216 0.0951 0.0733 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 20 SOLUTIONS AND 39 WAVELENGTHES SOLN. R E S I D U A L S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 -0.0008 -0.0007 -0.0009 -0.0009 -0.0008 -0.0010 -0.0011 -0.0011 -0.0010 -0.0011 -0.0014 -0.0015 -0.0018 -0.0018 -0.0019 -0.0021 -0.0024 -0.0024 -0.0023 -0.0024 -0.0027 -0.0022 -0.0022 -0.0018 -0.0020 -0.0018 -0.0018 -0.0013 -0.0016 -0.0014 -0.0014 -0.0014 -0.0011 -0.0011 -0.0009 -0.0010 -0.0009 -0.0005 -0.0005 2 0.0002 -0.0001 0.0000 0.0001 0.0000 0.0001 0.0001 0.0000 -0.0001 0.0001 0.0001 0.0001 0.0003 0.0005 0.0003 0.0005 0.0006 0.0006 0.0007 0.0005 0.0009 0.0004 0.0009 0.0003 0.0007 0.0006 0.0005 0.0001 0.0004 0.0003 0.0002 0.0003 0.0000 0.0002 -0.0001 0.0001 -0.0002 -0.0002 -0.0001 3 0.0009 0.0010 0.0012 0.0011 0.0011 0.0011 0.0013 0.0016 0.0015 0.0018 0.0020 0.0021 0.0022 0.0025 0.0025 0.0024 0.0030 0.0031 0.0027 0.0030 0.0031 0.0031 0.0024 0.0024 0.0023 0.0024 0.0022 0.0017 0.0021 0.0016 0.0015 0.0014 0.0015 0.0013 0.0010 0.0011 0.0009 0.0006 0.0007 4 0.0003 0.0002 0.0002 0.0002 -0.0003 0.0002 0.0003 0.0002 0.0002 -0.0002 0.0001 0.0000 0.0003 -0.0002 0.0000 0.0001 -0.0003 -0.0002 -0.0002 -0.0003 -0.0004 -0.0006 -0.0004 -0.0005 -0.0001 -0.0003 -0.0004 0.0001 -0.0001 -0.0001 0.0000 0.0005 -0.0002 0.0002 0.0003 0.0005 0.0006 0.0005 0.0006 5 -0.0001 0.0000 -0.0001 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 -0.0004 -0.0003 -0.0004 -0.0003 -0.0003 -0.0003 -0.0003 -0.0009 -0.0005 -0.0006 -0.0008 -0.0007 -0.0009 -0.0007 -0.0001 -0.0009 -0.0004 -0.0005 -0.0004 0.0000 -0.0001 0.0006 0.0003 0.0002 0.0005 0.0008 6 -0.0002 -0.0003 -0.0001 0.0000 0.0001 -0.0004 0.0000 -0.0004 -0.0002 -0.0004 -0.0002 -0.0001 0.0002 -0.0002 0.0000 0.0001 0.0002 0.0003 0.0002 0.0004 0.0001 0.0003 0.0005 0.0007 0.0010 0.0002 0.0005 0.0004 0.0007 0.0005 0.0012 0.0008 0.0010 0.0008 0.0007 0.0003 0.0011 0.0007 0.0005 7 0.0001 -0.0001 0.0000 0.0000 -0.0001 -0.0003 -0.0002 -0.0004 -0.0007 -0.0005 -0.0009 -0.0009 -0.0009 -0.0007 -0.0007 -0.0003 -0.0004 -0.0002 -0.0001 -0.0003 0.0001 0.0000 0.0001 0.0005 -0.0004 0.0001 0.0000 -0.0004 -0.0006 -0.0005 -0.0009 -0.0015 -0.0018 -0.0021 -0.0022 -0.0025 -0.0026 -0.0033 -0.0031 8 0.0004 0.0003 0.0003 0.0003 0.0006 0.0005 0.0004 0.0005 0.0005 0.0006 0.0006 0.0009 0.0007 0.0008 0.0010 0.0006 0.0006 0.0005 0.0008 0.0007 0.0009 0.0008 0.0006 0.0006 0.0004 0.0005 0.0005 0.0004 0.0007 0.0008 0.0006 0.0006 0.0008 0.0008 0.0007 0.0005 0.0008 0.0005 0.0001 9 0.0003 0.0005 0.0005 0.0006 0.0003 0.0007 0.0005 0.0007 0.0007 0.0008 0.0006 0.0010 0.0008 0.0009 0.0006 0.0009 0.0007 0.0004 0.0009 0.0008 0.0011 0.0006 0.0004 0.0009 0.0005 0.0006 0.0008 0.0008 0.0010 0.0010 0.0010 0.0010 0.0007 0.0008 0.0011 0.0014 0.0010 0.0015 0.0012 10 -0.0003 -0.0002 -0.0002 -0.0001 -0.0002 0.0002 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0003 0.0000 0.0003 0.0000 -0.0001 -0.0002 -0.0001 -0.0001 -0.0003 0.0003 0.0001 0.0005 0.0004 0.0003 0.0003 0.0004 0.0005 0.0001 0.0006 0.0006 0.0009 0.0006 0.0009 0.0005 0.0014 0.0008 11 -0.0002 0.0000 0.0001 0.0001 0.0002 0.0000 0.0001 0.0003 0.0001 -0.0001 0.0000 -0.0004 -0.0008 -0.0004 -0.0008 -0.0012 -0.0012 -0.0012 -0.0013 -0.0012 -0.0013 -0.0014 -0.0014 -0.0016 -0.0014 -0.0013 -0.0009 -0.0016 -0.0010 -0.0012 -0.0007 -0.0008 -0.0008 -0.0008 -0.0008 -0.0003 0.0000 -0.0001 -0.0001 12 -0.0011 -0.0012 -0.0015 -0.0017 -0.0016 -0.0018 -0.0019 -0.0017 -0.0020 -0.0017 -0.0020 -0.0023 -0.0021 -0.0019 -0.0023 -0.0022 -0.0020 -0.0025 -0.0023 -0.0024 -0.0024 -0.0019 -0.0022 -0.0020 -0.0023 -0.0021 -0.0017 -0.0016 -0.0014 -0.0018 -0.0014 -0.0016 -0.0008 -0.0011 -0.0008 -0.0008 -0.0009 -0.0006 -0.0005 13 -0.0008 -0.0008 -0.0014 -0.0015 -0.0014 -0.0014 -0.0017 -0.0017 -0.0014 -0.0018 -0.0017 -0.0014 -0.0014 -0.0013 -0.0016 -0.0018 -0.0015 -0.0012 -0.0016 -0.0014 -0.0017 -0.0013 -0.0017 -0.0019 -0.0014 -0.0010 -0.0017 -0.0013 -0.0012 -0.0004 -0.0015 -0.0008 -0.0006 -0.0003 -0.0009 -0.0003 -0.0003 -0.0005 -0.0001 14 0.0001 0.0004 0.0004 0.0006 0.0004 0.0004 0.0006 0.0002 0.0004 0.0007 0.0005 0.0007 0.0002 0.0004 0.0007 0.0004 0.0003 0.0006 0.0004 0.0003 0.0003 0.0007 0.0005 0.0004 0.0006 0.0001 -0.0002 -0.0002 -0.0006 -0.0011 -0.0007 -0.0014 -0.0016 -0.0015 -0.0016 -0.0021 -0.0023 -0.0024 -0.0019 15 0.0008 0.0006 0.0010 0.0010 0.0008 0.0010 0.0011 0.0012 0.0012 0.0016 0.0014 0.0013 0.0018 0.0019 0.0015 0.0019 0.0018 0.0020 0.0021 0.0019 0.0018 0.0018 0.0020 0.0021 0.0018 0.0016 0.0019 0.0016 0.0015 0.0013 0.0018 0.0011 0.0017 0.0010 0.0012 0.0009 0.0013 0.0007 0.0006 16 0.0003 0.0003 0.0005 0.0005 0.0006 0.0005 0.0005 0.0005 0.0008 0.0001 0.0007 0.0006 0.0006 0.0003 0.0008 0.0007 0.0008 0.0008 0.0008 0.0007 0.0011 0.0006 0.0011 0.0008 0.0006 0.0010 0.0008 0.0012 0.0005 0.0008 0.0004 0.0015 0.0002 0.0008 0.0006 0.0008 0.0005 0.0011 0.0011 17 0.0006 0.0004 0.0006 0.0003 0.0006 0.0005 0.0006 0.0001 0.0006 0.0007 0.0009 0.0005 0.0006 0.0004 0.0007 0.0004 0.0005 0.0005 0.0005 0.0005 0.0001 0.0001 0.0002 0.0001 0.0007 0.0002 0.0003 0.0004 0.0002 0.0002 0.0002 0.0005 0.0003 0.0002 0.0007 -0.0001 0.0002 0.0001 0.0005 18 0.0005 0.0004 0.0005 0.0006 0.0004 0.0006 0.0005 0.0011 0.0008 0.0010 0.0009 0.0015 0.0017 0.0016 0.0020 0.0020 0.0023 0.0025 0.0026 0.0024 0.0024 0.0027 0.0023 0.0027 0.0021 0.0026 0.0024 0.0021 0.0020 0.0015 0.0018 0.0013 0.0014 0.0008 0.0009 0.0006 0.0005 0.0005 0.0001 19 -0.0003 -0.0002 -0.0002 -0.0002 -0.0002 -0.0003 -0.0002 -0.0005 -0.0005 -0.0005 -0.0005 -0.0008 -0.0009 -0.0005 -0.0002 -0.0001 -0.0007 -0.0010 -0.0006 -0.0006 -0.0003 -0.0005 -0.0003 -0.0008 -0.0006 -0.0007 -0.0008 -0.0008 -0.0005 -0.0001 -0.0007 -0.0004 -0.0002 0.0000 -0.0003 0.0001 0.0000 -0.0002 -0.0003 20 -0.0006 -0.0005 -0.0008 -0.0007 -0.0006 -0.0007 -0.0008 -0.0007 -0.0010 -0.0011 -0.0013 -0.0012 -0.0013 -0.0016 -0.0024 -0.0022 -0.0021 -0.0022 -0.0024 -0.0022 -0.0023 -0.0024 -0.0025 -0.0021 -0.0021 -0.0023 -0.0019 -0.0018 -0.0015 -0.0013 -0.0011 -0.0013 -0.0012 -0.0009 -0.0009 -0.0005 -0.0003 -0.0002 -0.0002 ***************************************************************************************************************************** STATISTICAL ANALYSIS OF RESIDUALS - - - EACH SPECTRUM HAS 37 DEGREES OF FREEDOM SOLN. ARITH. MEAN MEAN DEVIAT. STAND. DEV. VARIANCE SKEWNESS CURTOSIS ERROR SQ.SUM RFACTOR 1 -1.46015D-03 1.46015D-03 1.61598D-03 2.61140D-06 -1.17102D+00 1.47774D+00 9.66219D-05 5.43018D-03 2 2.47825D-04 2.92654D-04 3.94868D-04 1.55921D-07 1.59443D+00 2.93213D+00 5.76908D-06 1.33111D-03 3 1.82767D-03 1.82767D-03 2.01883D-03 4.07568D-06 1.16103D+00 1.44339D+00 1.50800D-04 6.81401D-03 4 1.86278D-05 2.53473D-04 3.09129D-04 9.55607D-08 2.20292D-01 2.14186D+00 3.53575D-06 1.01879D-03 5 -1.89891D-04 3.37944D-04 4.53276D-04 2.05459D-07 -9.56686D-01 2.45906D+00 7.60200D-06 1.48586D-03 6 2.80837D-04 4.08362D-04 5.26296D-04 2.76988D-07 1.43301D+00 2.62163D+00 1.02486D-05 1.71349D-03 7 -7.35990D-04 7.84021D-04 1.22397D-03 1.49811D-06 -1.97571D+00 4.36965D+00 5.54299D-05 3.93661D-03 8 5.90809D-04 5.90809D-04 6.35970D-04 4.04458D-07 1.09089D+00 1.25524D+00 1.49649D-05 2.03106D-03 9 7.77068D-04 7.77068D-04 8.44991D-04 7.14009D-07 1.13383D+00 1.39077D+00 2.64183D-05 2.64792D-03 10 2.03868D-04 3.16038D-04 4.51198D-04 2.03580D-07 1.79717D+00 4.20113D+00 7.53245D-06 1.39401D-03 11 -6.49371D-04 7.01759D-04 9.03053D-04 8.15504D-07 -1.36308D+00 1.96838D+00 3.01736D-05 2.73369D-03 12 -1.69523D-03 1.69523D-03 1.82798D-03 3.34150D-06 -1.08467D+00 1.22157D+00 1.23636D-04 5.41821D-03 13 -1.22891D-03 1.22891D-03 1.35593D-03 1.83855D-06 -1.10957D+00 1.27091D+00 6.80264D-05 3.95559D-03 14 -1.63197D-04 7.33083D-04 9.83390D-04 9.67056D-07 -1.53857D+00 3.36665D+00 3.57811D-05 2.82563D-03 15 1.42369D-03 1.42369D-03 1.52797D-03 2.33470D-06 1.08439D+00 1.22810D+00 8.63839D-05 4.30799D-03 16 6.84298D-04 6.84298D-04 7.57330D-04 5.73549D-07 1.17929D+00 1.53394D+00 2.12213D-05 2.10077D-03 17 3.95982D-04 4.00143D-04 4.65867D-04 2.17032D-07 1.26105D+00 1.73174D+00 8.03018D-06 1.27035D-03 18 1.46031D-03 1.46031D-03 1.71960D-03 2.95703D-06 1.26077D+00 1.68521D+00 1.09410D-04 4.55896D-03 19 -4.27776D-04 4.35197D-04 5.19592D-04 2.69976D-07 -1.32201D+00 1.90860D+00 9.98912D-06 1.36011D-03 20 -1.36047D-03 1.36047D-03 1.57613D-03 2.48419D-06 -1.24605D+00 1.66101D+00 9.19151D-05 4.07834D-03 ***************************************************************************************************************************** 780 -6.00424D-12 8.58564D-04 1.20732D-03 1.45762D-06 -1.16441D-01 2.63835D+00 9.63490D-04 3.30508D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 0.0000E-01 0.0000E-01 2.1638E-04 0.0000E-01 SOLN. 2 0.0000E-01 0.0000E-01 1.9863E-04 0.0000E-01 SOLN. 3 0.0000E-01 0.0000E-01 1.8495E-04 0.0000E-01 SOLN. 4 0.0000E-01 0.0000E-01 1.5334E-04 0.0000E-01 SOLN. 5 0.0000E-01 0.0000E-01 1.4694E-04 0.0000E-01 SOLN. 6 0.0000E-01 0.0000E-01 1.3670E-04 0.0000E-01 SOLN. 7 0.0000E-01 0.0000E-01 1.2588E-04 0.0000E-01 SOLN. 8 0.0000E-01 0.0000E-01 1.1620E-04 0.0000E-01 SOLN. 9 0.0000E-01 0.0000E-01 1.0031E-04 0.0000E-01 SOLN. 10 0.0000E-01 0.0000E-01 9.1295E-05 0.0000E-01 SOLN. 11 0.0000E-01 0.0000E-01 7.9540E-05 0.0000E-01 SOLN. 12 0.0000E-01 0.0000E-01 6.8584E-05 0.0000E-01 SOLN. 13 0.0000E-01 0.0000E-01 5.8891E-05 0.0000E-01 SOLN. 14 0.0000E-01 0.0000E-01 4.9069E-05 0.0000E-01 SOLN. 15 0.0000E-01 0.0000E-01 3.8203E-05 0.0000E-01 SOLN. 16 0.0000E-01 0.0000E-01 3.2020E-05 0.0000E-01 SOLN. 17 0.0000E-01 0.0000E-01 2.5137E-05 0.0000E-01 SOLN. 18 0.0000E-01 0.0000E-01 1.2680E-05 0.0000E-01 SOLN. 19 0.0000E-01 0.0000E-01 1.0068E-05 0.0000E-01 SOLN. 20 0.0000E-01 0.0000E-01 6.8849E-06 0.0000E-01 NSPECIES 1 2 SOLN. 1 1.6733E-05 8.5196E-06 SOLN. 2 2.6631E-05 1.2447E-05 SOLN. 3 3.4865E-05 1.5173E-05 SOLN. 4 5.6235E-05 2.0290E-05 SOLN. 5 6.1022E-05 2.1098E-05 SOLN. 6 6.9042E-05 2.2208E-05 SOLN. 7 7.8040E-05 2.3116E-05 SOLN. 8 8.6604E-05 2.3678E-05 SOLN. 9 1.0179E-04 2.4026E-05 SOLN. 10 1.1112E-04 2.3871E-05 SOLN. 11 1.2415E-04 2.3235E-05 SOLN. 12 1.3727E-04 2.2152E-05 SOLN. 13 1.4976E-04 2.0752E-05 SOLN. 14 1.6336E-04 1.8862E-05 SOLN. 15 1.7966E-04 1.6149E-05 SOLN. 16 1.8957E-04 1.4283E-05 SOLN. 17 2.0122E-04 1.1902E-05 SOLN. 18 2.2411E-04 6.6862E-06 SOLN. 19 2.2923E-04 5.4302E-06 SOLN. 20 2.3564E-04 3.8173E-06 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES ambr(1)H(1) HEADING 2#REFERS TO THE SPECIES ambr(2)H(1) HEADING 3#REFERS TO THE SPECIES ambr WAVELENGTH 1 2 3 335.01 7.1754D+02 8.0093D+02 7.8049D+02 333.41 7.0800D+02 7.8613D+02 8.0191D+02 331.82 7.1404D+02 7.6528D+02 8.3864D+02 330.22 7.3895D+02 7.7910D+02 8.9022D+02 328.63 7.7682D+02 8.0104D+02 9.5199D+02 327.03 8.3122D+02 8.5002D+02 1.0264D+03 325.44 8.9926D+02 9.1402D+02 1.1097D+03 323.84 9.8079D+02 9.8556D+02 1.2027D+03 322.25 1.0752D+03 1.1004D+03 1.3004D+03 320.65 1.1837D+03 1.2017D+03 1.4044D+03 319.06 1.2954D+03 1.3290D+03 1.4997D+03 317.46 1.4161D+03 1.4739D+03 1.5898D+03 315.87 1.5428D+03 1.6329D+03 1.6706D+03 314.27 1.6701D+03 1.8163D+03 1.7374D+03 312.68 1.7977D+03 1.9790D+03 1.7902D+03 311.08 1.9196D+03 2.1580D+03 1.8231D+03 309.49 2.0278D+03 2.3304D+03 1.8262D+03 307.89 2.1287D+03 2.4939D+03 1.8055D+03 306.30 2.2078D+03 2.6572D+03 1.7521D+03 304.70 2.2673D+03 2.7981D+03 1.6709D+03 303.11 2.3008D+03 2.9214D+03 1.5638D+03 301.51 2.3110D+03 3.0123D+03 1.4415D+03 299.92 2.2944D+03 3.0468D+03 1.3081D+03 298.32 2.2497D+03 3.0641D+03 1.1706D+03 296.73 2.1767D+03 3.0277D+03 1.0328D+03 295.13 2.0809D+03 2.9458D+03 8.9946D+02 293.54 1.9614D+03 2.8278D+03 7.7313D+02 291.94 1.8257D+03 2.6911D+03 6.5476D+02 290.35 1.6771D+03 2.5075D+03 5.4632D+02 288.75 1.5186D+03 2.3076D+03 4.4836D+02 287.16 1.3621D+03 2.0919D+03 3.6456D+02 285.56 1.2032D+03 1.8981D+03 2.8982D+02 283.97 1.0466D+03 1.6706D+03 2.2989D+02 282.37 8.9756D+02 1.4609D+03 1.7851D+02 280.78 7.5255D+02 1.2483D+03 1.3770D+02 279.18 6.2043D+02 1.0544D+03 1.0757D+02 277.59 4.9844D+02 8.7156D+02 8.2332D+01 275.99 3.8945D+02 7.0565D+02 6.3631D+01 274.40 2.9935D+02 5.6615D+02 5.1179D+01 1Titrace Tomáš Syrový STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 3 335.01 1.4898D+00 1.8498D+01 2.2669D+00 333.41 1.4267D+00 1.7715D+01 2.1709D+00 331.82 1.9027D+00 2.3625D+01 2.8952D+00 330.22 1.9714D+00 2.4478D+01 2.9997D+00 328.63 1.8815D+00 2.3362D+01 2.8629D+00 327.03 2.0937D+00 2.5996D+01 3.1858D+00 325.44 2.2427D+00 2.7847D+01 3.4126D+00 323.84 2.3325D+00 2.8962D+01 3.5492D+00 322.25 2.4156D+00 2.9994D+01 3.6757D+00 320.65 2.6354D+00 3.2723D+01 4.0101D+00 319.06 2.7931D+00 3.4681D+01 4.2501D+00 317.46 3.0006D+00 3.7258D+01 4.5658D+00 315.87 3.2056D+00 3.9803D+01 4.8778D+00 314.27 3.2213D+00 3.9997D+01 4.9015D+00 312.68 3.6212D+00 4.4963D+01 5.5101D+00 311.08 3.6506D+00 4.5328D+01 5.5548D+00 309.49 3.8248D+00 4.7490D+01 5.8198D+00 307.89 4.0628D+00 5.0446D+01 6.1820D+00 306.30 4.0840D+00 5.0709D+01 6.2142D+00 304.70 3.9646D+00 4.9227D+01 6.0326D+00 303.11 4.2096D+00 5.2269D+01 6.4055D+00 301.51 3.9575D+00 4.9138D+01 6.0218D+00 299.92 3.9058D+00 4.8497D+01 5.9432D+00 298.32 3.9384D+00 4.8901D+01 5.9928D+00 296.73 3.6846D+00 4.5751D+01 5.6066D+00 295.13 3.6575D+00 4.5413D+01 5.5653D+00 293.54 3.4617D+00 4.2983D+01 5.2674D+00 291.94 3.1206D+00 3.8748D+01 4.7484D+00 290.35 3.0436D+00 3.7791D+01 4.6313D+00 288.75 2.7391D+00 3.4010D+01 4.1678D+00 287.16 2.8937D+00 3.5930D+01 4.4032D+00 285.56 2.9222D+00 3.6284D+01 4.4465D+00 283.97 2.7533D+00 3.4187D+01 4.1895D+00 282.37 2.5678D+00 3.1883D+01 3.9072D+00 280.78 2.6609D+00 3.3039D+01 4.0488D+00 279.18 2.7261D+00 3.3849D+01 4.1481D+00 277.59 2.7945D+00 3.4698D+01 4.2522D+00 275.99 3.1095D+00 3.8609D+01 4.7314D+00 274.40 2.7398D+00 3.4019D+01 4.1690D+00 1Titrace Tomáš Syrový 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 ambr CHARACTER 1 IS USED TO REPRESENT THE SPECIES ambr(1)H(1) CHARACTER 2 IS USED TO REPRESENT THE SPECIES ambr(2)H(1) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 335.01 * LS *-8.3261D-04 333.41 * L S *-6.6909D-04 331.82 * LS *-8.9049D-04 330.22 * LS *-8.8377D-04 328.63 * LS *-8.0888D-04 327.03 *1 + LS + + + + + + + + *-9.5354D-04 325.44 *1 L S *-1.1094D-03 323.84 *1 LS *-1.1181D-03 322.25 *1 L S *-9.8082D-04 320.65 *1 L S *-1.1163D-03 319.06 *1 L S *-1.3583D-03 317.46 *1 L S *-1.4527D-03 315.87 ** L S *-1.8387D-03 314.27 *21 L S *-1.8130D-03 312.68 *21 L S *-1.8805D-03 311.08 *21 + + L + S + + + + + + *-2.0943D-03 309.49 *21 L TE *-2.3666D-03 307.89 *21 L S *-2.4308D-03 306.30 *21 L S *-2.3331D-03 304.70 *21 L S *-2.4200D-03 303.11 *21 L S *-2.6695D-03 301.51 *21 L S *-2.1740D-03 299.92 *21 L S *-2.1901D-03 298.32 *21 L S *-1.8178D-03 296.73 *21 L TE *-2.0435D-03 295.13 *21 + L S + + + + + + + + *-1.8432D-03 293.54 *21 L S *-1.7531D-03 291.94 *21 L S *-1.2958D-03 290.35 *21 L S *-1.6363D-03 288.75 ** L S *-1.4102D-03 287.16 ** L S *-1.3617D-03 285.56 ** L S *-1.4025D-03 283.97 ** L TE *-1.1052D-03 282.37 *1L S *-1.1059D-03 280.78 * LS *-9.1347D-04 279.18 *L S + + + + + + + + + *-1.0018D-03 277.59 *LS *-8.6086D-04 275.99 *S *-5.1067D-04 274.40 *S *-4.9933D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 1.6160D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 335.010 0.000 0.000 89.969 0.000 6.396 3.635 333.415 0.000 0.000 90.345 0.000 6.168 3.487 331.820 0.000 0.000 90.763 0.000 5.976 3.261 330.225 0.000 0.000 91.021 0.000 5.843 3.136 328.630 0.000 0.000 91.222 0.000 5.756 3.022 327.035 0.000 0.000 91.305 0.000 5.718 2.977 325.440 0.000 0.000 91.316 0.000 5.722 2.961 323.845 0.000 0.000 91.297 0.000 5.758 2.946 322.250 0.000 0.000 91.137 0.000 5.827 3.036 320.655 0.000 0.000 91.003 0.000 5.931 3.066 319.060 0.000 0.000 90.770 0.000 6.063 3.167 317.465 0.000 0.000 90.466 0.000 6.231 3.302 315.870 0.000 0.000 90.099 0.000 6.434 3.467 314.275 0.000 0.000 89.646 0.000 6.664 3.690 312.680 0.000 0.000 89.192 0.000 6.926 3.882 311.085 0.000 0.000 88.651 0.000 7.218 4.131 309.490 0.000 0.000 88.020 0.000 7.558 4.422 307.895 0.000 0.000 87.294 0.000 7.959 4.747 306.300 0.000 0.000 86.419 0.000 8.421 5.160 304.705 0.000 0.000 85.407 0.000 8.962 5.631 303.110 0.000 0.000 84.222 0.000 9.583 6.195 301.515 0.000 0.000 82.902 0.000 10.277 6.821 299.920 0.000 0.000 81.477 0.000 11.051 7.472 298.325 0.000 0.000 79.893 0.000 11.873 8.234 296.730 0.000 0.000 78.222 0.000 12.749 9.029 295.135 0.000 0.000 76.461 0.000 13.679 9.860 293.540 0.000 0.000 74.616 0.000 14.639 10.745 291.945 0.000 0.000 72.598 0.000 15.654 11.748 290.350 0.000 0.000 70.517 0.000 16.740 12.743 288.755 0.000 0.000 68.280 0.000 17.884 13.837 287.160 0.000 0.000 66.013 0.000 19.073 14.914 285.565 0.000 0.000 63.336 0.000 20.332 16.332 283.970 0.000 0.000 61.044 0.000 21.491 17.465 282.375 0.000 0.000 58.444 0.000 22.724 18.832 280.780 0.000 0.000 56.194 0.000 23.748 20.057 279.185 0.000 0.000 54.586 0.000 24.346 21.067 277.590 0.000 0.000 53.051 0.000 24.837 22.112 275.995 0.000 0.000 52.358 0.000 24.781 22.861 274.400 0.000 0.000 52.970 0.000 23.959 23.071 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 335.01 *1 L S * 1.6633D-04 333.41 *1 L S *-9.0040D-05 331.82 *1 L S * 2.5371D-05 330.22 *1 L S * 5.0192D-05 328.63 *1 L S * 4.3637D-05 327.03 *1 + L S + + + + + + + + * 1.3304D-04 325.44 *1 L S * 5.3900D-05 323.84 *1 L S *-6.3612D-06 322.25 *21 L S *-1.3718D-04 320.65 *21 L S * 5.9745D-05 319.06 *21 L S * 9.5548D-05 317.46 *21 L S * 1.1565D-04 315.87 *2 1 L S * 2.5131D-04 314.27 *2 1 L S * 4.5502D-04 312.68 *2 1 L S * 3.3754D-04 311.08 *2 1 + + L + S + + + + + + * 5.3445D-04 309.49 * 21 L S * 6.3677D-04 307.89 * 2 1 L S * 5.9515D-04 306.30 * 2 1 L S * 6.6849D-04 304.70 * 2 1 L S * 5.3444D-04 303.11 * 2 1 L S * 9.4278D-04 301.51 * 2 1 L S * 4.2772D-04 299.92 * 2 1 L S * 8.9740D-04 298.32 * 2 1 L S * 2.7829D-04 296.73 * 2 1 L S * 7.0695D-04 295.13 * 2 1 + L S+ + + + + + + + * 5.6525D-04 293.54 * 21 L S * 4.8019D-04 291.94 * 21 L S * 5.0589D-05 290.35 * 21 L S * 3.6488D-04 288.75 * * L S * 2.7879D-04 287.16 *21 L S * 1.6739D-04 285.56 *21 L S * 3.2503D-04 283.97 *21L S * 1.7450D-05 282.37 **L S * 1.8607D-04 280.78 **L S *-1.2738D-04 279.18 ** S + + + + + + + + + * 9.3990D-05 277.59 *LS *-1.7174D-04 275.99 * S *-1.9805D-04 274.40 *S *-1.4340D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 3.9487D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 335.010 0.000 0.000 84.206 0.000 10.379 5.415 333.415 0.000 0.000 84.760 0.000 10.033 5.207 331.820 0.000 0.000 85.373 0.000 9.746 4.882 330.225 0.000 0.000 85.753 0.000 9.544 4.703 328.630 0.000 0.000 86.049 0.000 9.414 4.537 327.035 0.000 0.000 86.172 0.000 9.356 4.472 325.440 0.000 0.000 86.187 0.000 9.364 4.448 323.845 0.000 0.000 86.156 0.000 9.420 4.424 322.250 0.000 0.000 85.920 0.000 9.524 4.556 320.655 0.000 0.000 85.717 0.000 9.687 4.596 319.060 0.000 0.000 85.372 0.000 9.887 4.741 317.465 0.000 0.000 84.924 0.000 10.142 4.934 315.870 0.000 0.000 84.384 0.000 10.448 5.168 314.275 0.000 0.000 83.725 0.000 10.790 5.485 312.680 0.000 0.000 83.063 0.000 11.183 5.754 311.085 0.000 0.000 82.281 0.000 11.616 6.103 309.490 0.000 0.000 81.378 0.000 12.115 6.507 307.895 0.000 0.000 80.345 0.000 12.701 6.954 306.300 0.000 0.000 79.115 0.000 13.366 7.519 304.705 0.000 0.000 77.708 0.000 14.138 8.154 303.110 0.000 0.000 76.084 0.000 15.009 8.907 301.515 0.000 0.000 74.301 0.000 15.970 9.729 299.920 0.000 0.000 72.405 0.000 17.027 10.568 298.325 0.000 0.000 70.339 0.000 18.124 11.537 296.730 0.000 0.000 68.200 0.000 19.272 12.529 295.135 0.000 0.000 65.989 0.000 20.468 13.543 293.540 0.000 0.000 63.721 0.000 21.674 14.605 291.945 0.000 0.000 61.297 0.000 22.916 15.787 290.350 0.000 0.000 58.852 0.000 24.222 16.926 288.755 0.000 0.000 56.286 0.000 25.560 18.154 287.160 0.000 0.000 53.749 0.000 26.924 19.327 285.565 0.000 0.000 50.839 0.000 28.297 20.864 283.970 0.000 0.000 48.408 0.000 29.548 22.043 282.375 0.000 0.000 45.725 0.000 30.825 23.450 280.780 0.000 0.000 43.463 0.000 31.847 24.690 279.185 0.000 0.000 41.884 0.000 32.389 25.727 277.590 0.000 0.000 40.403 0.000 32.795 26.802 275.995 0.000 0.000 39.753 0.000 32.621 27.625 274.400 0.000 0.000 40.365 0.000 31.654 27.981 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 335.01 *1 L S * 8.6244D-04 333.41 *1 L S * 1.0340D-03 331.82 *1 L ET * 1.1826D-03 330.22 *1 L S * 1.0743D-03 328.63 *1 L S * 1.0572D-03 327.03 * 1 + L S + + + + + + + + * 1.1471D-03 325.44 *21 L S * 1.3022D-03 323.84 *21 L S * 1.5710D-03 322.25 *21 L S * 1.5226D-03 320.65 *2 1 L S * 1.8105D-03 319.06 *2 1 L ET * 2.0030D-03 317.46 *2 1 L S * 2.0861D-03 315.87 *2 1 L S * 2.2142D-03 314.27 * 2 1 L S * 2.5122D-03 312.68 * 2 1 L ET * 2.5325D-03 311.08 * 2 1 + + L +ET + + + + + + * 2.3952D-03 309.49 * 2 1 L S * 2.9552D-03 307.89 * 2 1 L S * 3.0665D-03 306.30 * 2 1 L S * 2.6892D-03 304.70 * 2 1 L S * 2.9614D-03 303.11 * 2 1 L S * 3.1138D-03 301.51 * 2 1 L S * 3.0588D-03 299.92 * 2 1 L S * 2.3517D-03 298.32 * 2 1 L ET * 2.4434D-03 296.73 * 2 1 L S * 2.2509D-03 295.13 * 2 1 + L + + + + + + + + * 2.4317D-03 293.54 * 2 1 L S * 2.2323D-03 291.94 * 2 1 L S * 1.7165D-03 290.35 * 2 1 L S * 2.0595D-03 288.75 * 21 L S * 1.5886D-03 287.16 * 21L S * 1.5432D-03 285.56 * 2* S * 1.4157D-03 283.97 *21L S * 1.5205D-03 282.37 *2* S * 1.2604D-03 280.78 ** S * 9.7599D-04 279.18 ** S + + + + + + + + + * 1.0654D-03 277.59 ** S * 9.4217D-04 275.99 * S * 6.2912D-04 274.40 * S * 7.0006D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 2.0188D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 335.010 0.000 0.000 79.523 0.000 13.782 6.695 333.415 0.000 0.000 80.201 0.000 13.349 6.450 331.820 0.000 0.000 80.948 0.000 12.993 6.060 330.225 0.000 0.000 81.415 0.000 12.740 5.845 328.630 0.000 0.000 81.776 0.000 12.579 5.645 327.035 0.000 0.000 81.927 0.000 12.507 5.566 325.440 0.000 0.000 81.945 0.000 12.518 5.537 323.845 0.000 0.000 81.902 0.000 12.591 5.506 322.250 0.000 0.000 81.614 0.000 12.721 5.666 320.655 0.000 0.000 81.361 0.000 12.928 5.711 319.060 0.000 0.000 80.937 0.000 13.179 5.884 317.465 0.000 0.000 80.388 0.000 13.499 6.114 315.870 0.000 0.000 79.727 0.000 13.879 6.393 314.275 0.000 0.000 78.928 0.000 14.303 6.769 312.680 0.000 0.000 78.125 0.000 14.790 7.085 311.085 0.000 0.000 77.185 0.000 15.320 7.495 309.490 0.000 0.000 76.103 0.000 15.930 7.967 307.895 0.000 0.000 74.874 0.000 16.642 8.485 306.300 0.000 0.000 73.423 0.000 17.442 9.135 304.705 0.000 0.000 71.778 0.000 18.361 9.861 303.110 0.000 0.000 69.899 0.000 19.388 10.713 301.515 0.000 0.000 67.859 0.000 20.508 11.633 299.920 0.000 0.000 65.715 0.000 21.729 12.557 298.325 0.000 0.000 63.411 0.000 22.973 13.616 296.730 0.000 0.000 61.057 0.000 24.259 14.684 295.135 0.000 0.000 58.658 0.000 25.582 15.760 293.540 0.000 0.000 56.233 0.000 26.894 16.873 291.945 0.000 0.000 53.682 0.000 28.217 18.101 290.350 0.000 0.000 51.145 0.000 29.597 19.258 288.755 0.000 0.000 48.526 0.000 30.984 20.490 287.160 0.000 0.000 45.975 0.000 32.382 21.643 285.565 0.000 0.000 43.106 0.000 33.734 23.160 283.970 0.000 0.000 40.743 0.000 34.968 24.289 282.375 0.000 0.000 38.179 0.000 36.189 25.633 280.780 0.000 0.000 36.050 0.000 37.140 26.810 279.185 0.000 0.000 34.584 0.000 37.604 27.812 277.590 0.000 0.000 33.225 0.000 37.920 28.855 275.995 0.000 0.000 32.642 0.000 37.662 29.697 274.400 0.000 0.000 33.221 0.000 36.630 30.148 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 335.01 *21 L S * 2.5465D-04 333.41 *21 L S * 2.3147D-04 331.82 *21 L S * 1.6462D-04 330.22 *2 1 L S * 1.5711D-04 328.63 *2 1 L S *-2.8749D-04 327.03 *2 1 +L S + + + + + + + + * 1.5356D-04 325.44 *2 1 L S * 2.5065D-04 323.84 *2 1 L S * 2.0257D-04 322.25 *2 1 L S * 1.6439D-04 320.65 *2 1 L S *-1.6875D-04 319.06 *2 1 L S * 1.4256D-04 317.46 * 2 1 L S * 2.4439D-05 315.87 * 2 1 L S * 2.8395D-04 314.27 * 2 1 L S *-1.5319D-04 312.68 * 2 1 L S * 1.0470D-05 311.08 * 2 1 + + +S + + + + + + * 1.0386D-04 309.49 * 2 1 L S *-3.3885D-04 307.89 * 2 1 L S *-2.4264D-04 306.30 * 2 1 L S *-1.8674D-04 304.70 * 2 1 L S *-2.7259D-04 303.11 * 2 1 L S *-3.6912D-04 301.51 * 2 1 L S *-5.9512D-04 299.92 * 2 1 L S *-3.8142D-04 298.32 * 2 1 L S *-5.1774D-04 296.73 * 2 1 L S *-1.0760D-04 295.13 * 2 1 + + S + + + + + + + *-2.5149D-04 293.54 * 2 * TE *-3.5782D-04 291.94 * 2 * S * 5.0316D-05 290.35 * 2 * S *-6.9204D-05 288.75 * 2 L1 S *-8.9033D-05 287.16 * 2L1 S *-4.9666D-06 285.56 * 2L1 S * 4.7254D-04 283.97 * * 1 S *-1.8575D-04 282.37 * *1 S * 1.5578D-04 280.78 ** 1 S * 3.1723D-04 279.18 **1 S + + + + + + + + + * 5.1026D-04 277.59 *21 S * 5.7002D-04 275.99 ** S * 5.1172D-04 274.40 *1S * 5.7381D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 3.0913D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 335.010 0.000 0.000 67.891 0.000 22.890 9.219 333.415 0.000 0.000 68.799 0.000 22.276 8.924 331.820 0.000 0.000 69.784 0.000 21.790 8.426 330.225 0.000 0.000 70.412 0.000 21.434 8.154 328.630 0.000 0.000 70.892 0.000 21.215 7.893 327.035 0.000 0.000 71.095 0.000 21.114 7.791 325.440 0.000 0.000 71.115 0.000 21.134 7.751 323.845 0.000 0.000 71.048 0.000 21.248 7.704 322.250 0.000 0.000 70.663 0.000 21.426 7.912 320.655 0.000 0.000 70.307 0.000 21.732 7.960 319.060 0.000 0.000 69.734 0.000 22.089 8.177 317.465 0.000 0.000 68.997 0.000 22.539 8.464 315.870 0.000 0.000 68.120 0.000 23.070 8.810 314.275 0.000 0.000 67.076 0.000 23.646 9.278 312.680 0.000 0.000 66.027 0.000 24.315 9.658 311.085 0.000 0.000 64.819 0.000 25.029 10.152 309.490 0.000 0.000 63.449 0.000 25.837 10.714 307.895 0.000 0.000 61.914 0.000 26.770 11.316 306.300 0.000 0.000 60.140 0.000 27.792 12.069 304.705 0.000 0.000 58.166 0.000 28.945 12.889 303.110 0.000 0.000 55.966 0.000 30.199 13.835 301.515 0.000 0.000 53.636 0.000 31.534 14.830 299.920 0.000 0.000 51.245 0.000 32.962 15.793 298.325 0.000 0.000 48.754 0.000 34.361 16.886 296.730 0.000 0.000 46.278 0.000 35.770 17.952 295.135 0.000 0.000 43.825 0.000 37.182 18.992 293.540 0.000 0.000 41.419 0.000 38.536 20.046 291.945 0.000 0.000 38.965 0.000 39.844 21.191 290.350 0.000 0.000 36.589 0.000 41.190 22.221 288.755 0.000 0.000 34.210 0.000 42.492 23.298 287.160 0.000 0.000 31.954 0.000 43.783 24.263 285.565 0.000 0.000 29.507 0.000 44.922 25.570 283.970 0.000 0.000 27.540 0.000 45.980 26.481 282.375 0.000 0.000 25.466 0.000 46.957 27.577 280.780 0.000 0.000 23.788 0.000 47.677 28.535 279.185 0.000 0.000 22.664 0.000 47.939 29.397 277.590 0.000 0.000 21.640 0.000 48.047 30.313 275.995 0.000 0.000 21.223 0.000 47.635 31.142 274.400 0.000 0.000 21.698 0.000 46.542 31.760 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 335.01 *2 1 L S *-5.8643D-05 333.41 *2 1 L S *-3.2609D-05 331.82 *2 1 L S *-1.0156D-04 330.22 *2 1 L S *-1.6691D-04 328.63 *2 1 L S * 3.5062D-05 327.03 *2 1 +L S + + + + + + + + * 5.9402D-05 325.44 *2 1 L S * 1.7800D-05 323.84 *2 1 L S * 2.6566D-05 322.25 *2 1 L S * 2.8610D-04 320.65 *2 1 L S *-2.2287D-05 319.06 * 2 1 L S *-3.9991D-06 317.46 * 2 1 L S *-8.3015D-05 315.87 * 2 1 L S * 7.8224D-06 314.27 * 2 1 L S *-3.7824D-04 312.68 * 2 1 L S *-3.4628D-04 311.08 * 2 1 + L+ +S + + + + + + *-3.5171D-04 309.49 * 2 1 L S *-2.8696D-04 307.89 * 2 1 L S *-2.5699D-04 306.30 * 2 1 L S *-3.4856D-04 304.70 * 2 1 L S *-2.8788D-04 303.11 * 2 1 L S *-8.5648D-04 301.51 * 2 1 L S *-5.2894D-04 299.92 * 2 1 L S *-5.7757D-04 298.32 * 2 1 L S *-7.8655D-04 296.73 * 2 1 L S *-7.3187D-04 295.13 * 2 *+ + S + + + + + + + *-8.9692D-04 293.54 * 2 * S *-7.4055D-04 291.94 * 2 L1 S *-1.3370D-04 290.35 * 2 L 1 S *-9.0571D-04 288.75 * 2L 1 S *-4.1230D-04 287.16 * * 1 S *-4.9126D-04 285.56 * 2L 1 S *-4.2355D-04 283.97 * * 1 S *-2.7160D-05 282.37 *L2 1 S *-5.4549D-05 280.78 ** 1 S * 6.4430D-04 279.18 **1 S + + + + + + + + + * 3.4418D-04 277.59 *21 S * 1.5588D-04 275.99 ** S * 5.4955D-04 274.40 *1S * 7.6037D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 4.5328D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 335.010 0.000 0.000 65.396 0.000 24.968 9.636 333.415 0.000 0.000 66.339 0.000 24.323 9.338 331.820 0.000 0.000 67.358 0.000 23.817 8.825 330.225 0.000 0.000 68.010 0.000 23.444 8.546 328.630 0.000 0.000 68.508 0.000 23.215 8.277 327.035 0.000 0.000 68.719 0.000 23.110 8.171 325.440 0.000 0.000 68.738 0.000 23.133 8.129 323.845 0.000 0.000 68.666 0.000 23.255 8.079 322.250 0.000 0.000 68.266 0.000 23.440 8.294 320.655 0.000 0.000 67.894 0.000 23.765 8.341 319.060 0.000 0.000 67.297 0.000 24.140 8.563 317.465 0.000 0.000 66.533 0.000 24.611 8.856 315.870 0.000 0.000 65.624 0.000 25.167 9.210 314.275 0.000 0.000 64.545 0.000 25.766 9.688 312.680 0.000 0.000 63.462 0.000 26.465 10.073 311.085 0.000 0.000 62.220 0.000 27.206 10.575 309.490 0.000 0.000 60.814 0.000 28.043 11.143 307.895 0.000 0.000 59.243 0.000 29.007 11.750 306.300 0.000 0.000 57.436 0.000 30.056 12.507 304.705 0.000 0.000 55.433 0.000 31.238 13.329 303.110 0.000 0.000 53.212 0.000 32.514 14.274 301.515 0.000 0.000 50.870 0.000 33.867 15.263 299.920 0.000 0.000 48.477 0.000 35.311 16.212 298.325 0.000 0.000 46.000 0.000 36.712 17.288 296.730 0.000 0.000 43.550 0.000 38.118 18.332 295.135 0.000 0.000 41.135 0.000 39.521 19.344 293.540 0.000 0.000 38.779 0.000 40.856 20.365 291.945 0.000 0.000 36.389 0.000 42.137 21.475 290.350 0.000 0.000 34.085 0.000 43.452 22.463 288.755 0.000 0.000 31.791 0.000 44.716 23.493 287.160 0.000 0.000 29.625 0.000 45.966 24.409 285.565 0.000 0.000 27.290 0.000 47.048 25.662 283.970 0.000 0.000 25.419 0.000 48.059 26.522 282.375 0.000 0.000 23.457 0.000 48.980 27.564 280.780 0.000 0.000 21.876 0.000 49.649 28.475 279.185 0.000 0.000 20.821 0.000 49.873 29.306 277.590 0.000 0.000 19.864 0.000 49.942 30.193 275.995 0.000 0.000 19.478 0.000 49.507 31.015 274.400 0.000 0.000 19.931 0.000 48.412 31.657 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 335.01 *2 1 L S *-1.9981D-04 333.41 *2 1 L S *-2.6810D-04 331.82 *2 1 L S *-1.0985D-04 330.22 *2 1 L S * 2.9755D-05 328.63 *2 1 L S * 1.4038D-04 327.03 *2 1 + S + + + + + + + + *-3.6498D-04 325.44 *2 1 L S *-1.6427D-05 323.84 *2 1 L S *-4.4932D-04 322.25 *2 1 L S *-2.3630D-04 320.65 *2 1 L S *-3.7032D-04 319.06 * 2 1 L S *-1.7237D-04 317.46 * 2 1 L S *-8.4864D-05 315.87 * 2 1 L S * 1.9074D-04 314.27 * 2 1 L S *-2.1441D-04 312.68 * 2 1 L S * 2.2031D-05 311.08 * 2 1+ L + +S + + + + + + * 7.1543D-05 309.49 * 2 1 L S * 1.9683D-04 307.89 * 2 1 L S * 2.8573D-04 306.30 * 2 1 L S * 2.1469D-04 304.70 * 2 1 L S * 4.4944D-04 303.11 * 2 1 L S * 5.6438D-05 301.51 * 2 1 L S * 3.1175D-04 299.92 * 2 1 L S * 5.0451D-04 298.32 * 2 * S * 6.7916D-04 296.73 * 2 L1 S * 9.5615D-04 295.13 * 2 L+ + S + + + + + + + * 2.1501D-04 293.54 * 2 L 1 S * 4.6397D-04 291.94 * 2 L 1 S * 3.7157D-04 290.35 * 2L 1 S * 6.6317D-04 288.75 * 2L 1 S * 4.8998D-04 287.16 * * 1 S * 1.1753D-03 285.56 * L2 1 S * 8.2359D-04 283.97 * * 1 S * 1.0308D-03 282.37 *L2 1 S * 7.7841D-04 280.78 *L21 S * 7.4518D-04 279.18 ** 1 S + + + + + + + + + * 3.0978D-04 277.59 *21 S * 1.0866D-03 275.99 ** S * 6.8849D-04 274.40 *1S * 4.8837D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 5.2630D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 335.010 0.000 0.000 61.310 0.000 28.468 10.221 333.415 0.000 0.000 62.298 0.000 27.780 9.922 331.820 0.000 0.000 63.361 0.000 27.247 9.393 330.225 0.000 0.000 64.044 0.000 26.850 9.106 328.630 0.000 0.000 64.565 0.000 26.609 8.826 327.035 0.000 0.000 64.786 0.000 26.498 8.716 325.440 0.000 0.000 64.805 0.000 26.524 8.671 323.845 0.000 0.000 64.724 0.000 26.659 8.617 322.250 0.000 0.000 64.307 0.000 26.853 8.840 320.655 0.000 0.000 63.910 0.000 27.207 8.884 319.060 0.000 0.000 63.283 0.000 27.607 9.110 317.465 0.000 0.000 62.481 0.000 28.109 9.410 315.870 0.000 0.000 61.531 0.000 28.699 9.770 314.275 0.000 0.000 60.411 0.000 29.329 10.260 312.680 0.000 0.000 59.285 0.000 30.068 10.647 311.085 0.000 0.000 58.002 0.000 30.845 11.153 309.490 0.000 0.000 56.557 0.000 31.718 11.725 307.895 0.000 0.000 54.949 0.000 32.721 12.330 306.300 0.000 0.000 53.112 0.000 33.802 13.086 304.705 0.000 0.000 51.088 0.000 35.013 13.899 303.110 0.000 0.000 48.861 0.000 36.310 14.829 301.515 0.000 0.000 46.530 0.000 37.675 15.796 299.920 0.000 0.000 44.165 0.000 39.124 16.711 298.325 0.000 0.000 41.739 0.000 40.513 17.748 296.730 0.000 0.000 39.359 0.000 41.896 18.745 295.135 0.000 0.000 37.030 0.000 43.268 19.702 293.540 0.000 0.000 34.776 0.000 44.560 20.664 291.945 0.000 0.000 32.510 0.000 45.783 21.707 290.350 0.000 0.000 30.339 0.000 47.039 22.622 288.755 0.000 0.000 28.194 0.000 48.231 23.574 287.160 0.000 0.000 26.183 0.000 49.408 24.409 285.565 0.000 0.000 24.035 0.000 50.394 25.572 283.970 0.000 0.000 22.322 0.000 51.326 26.352 282.375 0.000 0.000 20.538 0.000 52.156 27.306 280.780 0.000 0.000 19.110 0.000 52.747 28.143 279.185 0.000 0.000 18.164 0.000 52.912 28.925 277.590 0.000 0.000 17.309 0.000 52.925 29.767 275.995 0.000 0.000 16.970 0.000 52.457 30.573 274.400 0.000 0.000 17.388 0.000 51.365 31.247 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 335.01 *2 1 L S * 1.2838D-04 333.41 *2 1 L S *-1.3292D-04 331.82 *2 1 L S * 1.5018D-06 330.22 *2 1 L S *-1.5045D-05 328.63 *2 1 L S *-5.1696D-05 327.03 *2 1 L+ S + + + + + + + + *-2.6926D-04 325.44 *2 1 L S *-1.8581D-04 323.84 *2 1 L S *-3.7952D-04 322.25 *2 1 L S *-7.4908D-04 320.65 * 2 1 L S *-5.1882D-04 319.06 * 2 1 L S *-8.5749D-04 317.46 * 2 1 L S *-9.3539D-04 315.87 * 2 1 L S *-8.6669D-04 314.27 * 2 1 L S *-7.0575D-04 312.68 * 2 1 L S *-7.1115D-04 311.08 * 2 + L + +S + + + + + + *-2.5146D-04 309.49 * 2 1 L S *-3.7332D-04 307.89 * 2 1 L S *-2.3976D-04 306.30 * 2 1 L S *-1.1804D-04 304.70 * 2 1 L S *-3.3563D-04 303.11 * 2 1L S * 1.1759D-04 301.51 * 2 * S * 3.3645D-05 299.92 * 2 L1 S * 6.1422D-05 298.32 * 2 L 1 S * 4.9263D-04 296.73 * 2 L 1 S *-3.8484D-04 295.13 * 2 L +1 + S + + + + + + + * 1.0145D-04 293.54 * 2 L 1 S *-2.4374D-05 291.94 * 2 L 1 S *-3.5612D-04 290.35 * 2L 1 S *-5.9990D-04 288.75 * 2L 1 S *-5.3005D-04 287.16 * * 1 S *-8.9496D-04 285.56 * L2 1 S *-1.4984D-03 283.97 * * 1 TE *-1.7851D-03 282.37 *L2 1 S *-2.0526D-03 280.78 *L2 1 S *-2.2384D-03 279.18 *2 1 S + + + + + + + + + *-2.5420D-03 277.59 *21 S *-2.6280D-03 275.99 *21 S *-3.2813D-03 274.40 *1 S *-3.1273D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 1.2240D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 335.010 0.000 0.000 56.871 0.000 32.413 10.717 333.415 0.000 0.000 57.892 0.000 31.686 10.421 331.820 0.000 0.000 58.983 0.000 31.133 9.884 330.225 0.000 0.000 59.691 0.000 30.716 9.593 328.630 0.000 0.000 60.227 0.000 30.467 9.306 327.035 0.000 0.000 60.456 0.000 30.351 9.193 325.440 0.000 0.000 60.473 0.000 30.380 9.146 323.845 0.000 0.000 60.385 0.000 30.529 9.087 322.250 0.000 0.000 59.954 0.000 30.730 9.316 320.655 0.000 0.000 59.536 0.000 31.109 9.355 319.060 0.000 0.000 58.886 0.000 31.532 9.582 317.465 0.000 0.000 58.057 0.000 32.059 9.883 315.870 0.000 0.000 57.079 0.000 32.677 10.245 314.275 0.000 0.000 55.932 0.000 33.331 10.737 312.680 0.000 0.000 54.779 0.000 34.102 11.120 311.085 0.000 0.000 53.473 0.000 34.904 11.623 309.490 0.000 0.000 52.010 0.000 35.802 12.188 307.895 0.000 0.000 50.389 0.000 36.830 12.781 306.300 0.000 0.000 48.551 0.000 37.927 13.521 304.705 0.000 0.000 46.539 0.000 39.150 14.311 303.110 0.000 0.000 44.342 0.000 40.446 15.211 301.515 0.000 0.000 42.060 0.000 41.801 16.139 299.920 0.000 0.000 39.761 0.000 43.234 17.005 298.325 0.000 0.000 37.425 0.000 44.587 17.988 296.730 0.000 0.000 35.151 0.000 45.927 18.923 295.135 0.000 0.000 32.942 0.000 47.246 19.812 293.540 0.000 0.000 30.822 0.000 48.476 20.701 291.945 0.000 0.000 28.708 0.000 49.625 21.667 290.350 0.000 0.000 26.696 0.000 50.804 22.500 288.755 0.000 0.000 24.723 0.000 51.911 23.366 287.160 0.000 0.000 22.884 0.000 53.003 24.113 285.565 0.000 0.000 20.937 0.000 53.883 25.179 283.970 0.000 0.000 19.392 0.000 54.731 25.877 282.375 0.000 0.000 17.794 0.000 55.465 26.741 280.780 0.000 0.000 16.522 0.000 55.975 27.503 279.185 0.000 0.000 15.685 0.000 56.083 28.233 277.590 0.000 0.000 14.932 0.000 56.042 29.026 275.995 0.000 0.000 14.640 0.000 55.548 29.812 274.400 0.000 0.000 15.021 0.000 54.466 30.512 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 335.01 *2 1 L S * 3.8693D-04 333.41 *2 1 L S * 2.5203D-04 331.82 *2 1 L ET * 2.9459D-04 330.22 *2 1 L S * 3.3139D-04 328.63 *2 1 L S * 6.4100D-04 327.03 *2 1 L + S + + + + + + + + * 4.7252D-04 325.44 *2 1 L S * 4.3696D-04 323.84 *2 1 L S * 5.0899D-04 322.25 *2 1 L S * 5.3222D-04 320.65 * 2 1 L S * 6.3070D-04 319.06 * 2 1 L S * 5.7623D-04 317.46 * 2 1 L S * 8.5085D-04 315.87 * 2 1 L S * 6.7860D-04 314.27 * 2 1 L S * 8.1709D-04 312.68 * 2 1 L S * 1.0205D-03 311.08 * 2 + 1 L + +S + + + + + + * 5.7163D-04 309.49 * 2 1 L S * 6.4340D-04 307.89 * 2 1 L S * 5.2087D-04 306.30 * 2 * S * 7.8130D-04 304.70 * 2 * S * 6.5327D-04 303.11 * 2 L1 ET * 8.8580D-04 301.51 * 2 L 1 S * 7.6903D-04 299.92 * 2 L 1 ET * 6.1579D-04 298.32 * 2 L 1 S * 5.8510D-04 296.73 * 2 L 1 S * 4.0320D-04 295.13 * 2 L + 1 + S + + + + + + + * 5.1368D-04 293.54 * 2 L 1 S * 5.1349D-04 291.94 * 2L 1 S * 4.2732D-04 290.35 * * 1 S * 7.1312D-04 288.75 * L2 1 S * 7.9464D-04 287.16 * * 1 S * 5.5178D-04 285.56 * L2 1 S * 6.1750D-04 283.97 *L2 1 S * 7.5302D-04 282.37 *L2 1 S * 7.8697D-04 280.78 *L2 1 S * 6.5809D-04 279.18 *2 1 S + + + + + + + + + * 5.0099D-04 277.59 *2 1 S * 7.8600D-04 275.99 *21 S * 4.7113D-04 274.40 *1 S * 9.3775D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 6.3597D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 335.010 0.000 0.000 52.789 0.000 36.172 11.039 333.415 0.000 0.000 53.827 0.000 35.420 10.753 331.820 0.000 0.000 54.929 0.000 34.857 10.214 330.225 0.000 0.000 55.648 0.000 34.428 9.924 328.630 0.000 0.000 56.191 0.000 34.174 9.635 327.035 0.000 0.000 56.423 0.000 34.055 9.522 325.440 0.000 0.000 56.439 0.000 34.088 9.473 323.845 0.000 0.000 56.344 0.000 34.247 9.409 322.250 0.000 0.000 55.908 0.000 34.452 9.640 320.655 0.000 0.000 55.476 0.000 34.851 9.673 319.060 0.000 0.000 54.814 0.000 35.288 9.899 317.465 0.000 0.000 53.972 0.000 35.832 10.196 315.870 0.000 0.000 52.981 0.000 36.466 10.553 314.275 0.000 0.000 51.827 0.000 37.132 11.041 312.680 0.000 0.000 50.666 0.000 37.921 11.413 311.085 0.000 0.000 49.359 0.000 38.735 11.906 309.490 0.000 0.000 47.901 0.000 39.642 12.456 307.895 0.000 0.000 46.291 0.000 40.679 13.030 306.300 0.000 0.000 44.479 0.000 41.774 13.746 304.705 0.000 0.000 42.506 0.000 42.989 14.505 303.110 0.000 0.000 40.366 0.000 44.267 15.367 301.515 0.000 0.000 38.158 0.000 45.594 16.249 299.920 0.000 0.000 35.947 0.000 46.992 17.061 298.325 0.000 0.000 33.718 0.000 48.297 17.985 296.730 0.000 0.000 31.563 0.000 49.581 18.856 295.135 0.000 0.000 29.484 0.000 50.839 19.677 293.540 0.000 0.000 27.501 0.000 52.001 20.498 291.945 0.000 0.000 25.538 0.000 53.073 21.389 290.350 0.000 0.000 23.678 0.000 54.175 22.146 288.755 0.000 0.000 21.866 0.000 55.200 22.934 287.160 0.000 0.000 20.185 0.000 56.211 23.604 285.565 0.000 0.000 18.421 0.000 56.996 24.584 283.970 0.000 0.000 17.024 0.000 57.766 25.210 282.375 0.000 0.000 15.588 0.000 58.416 25.996 280.780 0.000 0.000 14.450 0.000 58.857 26.693 279.185 0.000 0.000 13.705 0.000 58.918 27.377 277.590 0.000 0.000 13.039 0.000 58.834 28.127 275.995 0.000 0.000 12.785 0.000 58.322 28.893 274.400 0.000 0.000 13.134 0.000 57.258 29.608 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 335.01 *2 * S * 2.9649D-04 333.41 *2 * S * 4.8026D-04 331.82 *2 1L S * 5.0592D-04 330.22 *2 1L S * 5.7259D-04 328.63 *2 1 L S * 3.3398D-04 327.03 *2 1L + S + + + + + + + + * 6.5521D-04 325.44 *2 1 L S * 4.9780D-04 323.84 *2 1L S * 6.5335D-04 322.25 *2 1L S * 6.7235D-04 320.65 * 2 1 L S * 7.8420D-04 319.06 * 2 1 L ET * 6.2263D-04 317.46 * 2 1L S * 9.6426D-04 315.87 * 2 1L S * 7.8613D-04 314.27 * 2 * S * 9.3251D-04 312.68 * 2 * S * 6.4807D-04 311.08 * 2 + L1 + +S + + + + + + * 8.9041D-04 309.49 * 2 L 1 S * 7.2325D-04 307.89 * 2 L 1 S * 3.6532D-04 306.30 * 2 L 1 ET * 8.8615D-04 304.70 * 2 L 1 S * 7.6158D-04 303.11 * 2 L 1 S * 1.0856D-03 301.51 * 2 L 1 S * 5.8173D-04 299.92 * 2 L 1 S * 4.1265D-04 298.32 * 2 L 1 S * 8.7200D-04 296.73 * 2 L 1 S * 4.5859D-04 295.13 * 2L + 1 + S + + + + + + + * 5.7314D-04 293.54 * 2L 1 S * 7.6129D-04 291.94 * * 1 S * 8.2327D-04 290.35 * * 1 S * 9.6841D-04 288.75 * L2 1 S * 9.7575D-04 287.16 * L2 1 S * 1.0356D-03 285.56 * L2 1 S * 1.0185D-03 283.97 *L2 1 S * 7.0359D-04 282.37 *L2 1 S * 8.4598D-04 280.78 *L2 1 S * 1.0791D-03 279.18 *2 1 S + + + + + + + + + * 1.4126D-03 277.59 *2 1 S * 1.0052D-03 275.99 *21 S * 1.4544D-03 274.40 * 1S * 1.2059D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 8.4499D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 335.010 0.000 0.000 45.900 0.000 42.819 11.281 333.415 0.000 0.000 46.933 0.000 42.047 11.020 331.820 0.000 0.000 48.019 0.000 41.486 10.495 330.225 0.000 0.000 48.735 0.000 41.049 10.216 328.630 0.000 0.000 49.272 0.000 40.798 9.930 327.035 0.000 0.000 49.503 0.000 40.678 9.819 325.440 0.000 0.000 49.515 0.000 40.716 9.768 323.845 0.000 0.000 49.412 0.000 40.890 9.698 322.250 0.000 0.000 48.980 0.000 41.093 9.927 320.655 0.000 0.000 48.538 0.000 41.514 9.948 319.060 0.000 0.000 47.876 0.000 41.962 10.162 317.465 0.000 0.000 47.039 0.000 42.516 10.445 315.870 0.000 0.000 46.058 0.000 43.159 10.783 314.275 0.000 0.000 44.928 0.000 43.823 11.249 312.680 0.000 0.000 43.788 0.000 44.619 11.594 311.085 0.000 0.000 42.519 0.000 45.427 12.054 309.490 0.000 0.000 41.112 0.000 46.322 12.566 307.895 0.000 0.000 39.569 0.000 47.340 13.091 306.300 0.000 0.000 37.852 0.000 48.399 13.749 304.705 0.000 0.000 35.997 0.000 49.565 14.438 303.110 0.000 0.000 34.008 0.000 50.775 15.217 301.515 0.000 0.000 31.977 0.000 52.019 16.004 299.920 0.000 0.000 29.961 0.000 53.325 16.714 298.325 0.000 0.000 27.956 0.000 54.517 17.526 296.730 0.000 0.000 26.036 0.000 55.682 18.282 295.135 0.000 0.000 24.202 0.000 56.814 18.984 293.540 0.000 0.000 22.470 0.000 57.845 19.685 291.945 0.000 0.000 20.774 0.000 58.776 20.450 290.350 0.000 0.000 19.178 0.000 59.739 21.083 288.755 0.000 0.000 17.638 0.000 60.619 21.743 287.160 0.000 0.000 16.219 0.000 61.490 22.291 285.565 0.000 0.000 14.747 0.000 62.121 23.132 283.970 0.000 0.000 13.587 0.000 62.766 23.648 282.375 0.000 0.000 12.403 0.000 63.284 24.313 280.780 0.000 0.000 11.472 0.000 63.619 24.909 279.185 0.000 0.000 10.869 0.000 63.613 25.518 277.590 0.000 0.000 10.332 0.000 63.471 26.197 275.995 0.000 0.000 10.135 0.000 62.945 26.920 274.400 0.000 0.000 10.433 0.000 61.923 27.643 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 335.01 *2 * S *-3.2939D-04 333.41 *2 * S *-1.7957D-04 331.82 *2 * S *-2.4556D-04 330.22 *2 L1 S *-6.2806D-05 328.63 *2 * S *-1.5954D-04 327.03 *2 * + S + + + + + + + + * 2.2118D-04 325.44 *2 * S *-8.4280D-05 323.84 *2 1L S * 1.2640D-04 322.25 *2 * S *-2.1464D-05 320.65 * 2 * S * 4.7691D-05 319.06 * 2 * S *-2.5678D-05 317.46 * 2 L1 S * 3.7340D-05 315.87 * 2 L1 S *-6.1784D-05 314.27 * 2 L 1 S *-2.9222D-04 312.68 * 2 L 1 S * 6.5000D-06 311.08 * 2 + L 1 + +S + + + + + + * 3.0718D-04 309.49 * 2 L 1 S *-3.6231D-05 307.89 * 2 L 1 S *-6.4150D-05 306.30 * 2 L 1 S *-2.4103D-04 304.70 * 2 L 1 S *-5.4982D-05 303.11 * 2 L 1 S *-7.7282D-05 301.51 * 2 L 1 S *-2.5135D-04 299.92 * 2 L 1 S * 2.9170D-04 298.32 * 2 L 1 S * 1.0637D-04 296.73 * 2L 1 S * 5.2435D-04 295.13 * 2L + 1 + S + + + + + + + * 4.1415D-04 293.54 * 2L 1 S * 2.8252D-04 291.94 * * 1 S * 3.2892D-04 290.35 * L2 1 S * 4.1597D-04 288.75 * L2 1 S * 5.2543D-04 287.16 * L2 1 S * 9.0086D-05 285.56 *L 2 1 S * 6.0955D-04 283.97 *L2 1 S * 6.1516D-04 282.37 *L2 1 ET * 9.2787D-04 280.78 * 2 1 S * 5.9813D-04 279.18 *2 1 S + + + + + + + + + * 9.2486D-04 277.59 *2 1 S * 5.0347D-04 275.99 *2 1S * 1.3872D-03 274.40 * 1S * 8.4611D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 4.5120D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 335.010 0.000 0.000 41.888 0.000 46.873 11.239 333.415 0.000 0.000 42.901 0.000 46.102 10.996 331.820 0.000 0.000 43.958 0.000 45.554 10.488 330.225 0.000 0.000 44.660 0.000 45.121 10.219 328.630 0.000 0.000 45.183 0.000 44.876 9.941 327.035 0.000 0.000 45.409 0.000 44.758 9.832 325.440 0.000 0.000 45.419 0.000 44.799 9.782 323.845 0.000 0.000 45.313 0.000 44.978 9.709 322.250 0.000 0.000 44.892 0.000 45.176 9.932 320.655 0.000 0.000 44.452 0.000 45.603 9.945 319.060 0.000 0.000 43.802 0.000 46.049 10.149 317.465 0.000 0.000 42.982 0.000 46.600 10.419 315.870 0.000 0.000 42.025 0.000 47.235 10.740 314.275 0.000 0.000 40.928 0.000 47.885 11.187 312.680 0.000 0.000 39.820 0.000 48.670 11.510 311.085 0.000 0.000 38.595 0.000 49.461 11.945 309.490 0.000 0.000 37.242 0.000 50.332 12.426 307.895 0.000 0.000 35.763 0.000 51.321 12.916 306.300 0.000 0.000 34.126 0.000 52.341 13.533 304.705 0.000 0.000 32.368 0.000 53.460 14.172 303.110 0.000 0.000 30.494 0.000 54.611 14.895 301.515 0.000 0.000 28.591 0.000 55.788 15.621 299.920 0.000 0.000 26.711 0.000 57.023 16.266 298.325 0.000 0.000 24.854 0.000 58.136 17.010 296.730 0.000 0.000 23.085 0.000 59.220 17.695 295.135 0.000 0.000 21.403 0.000 60.269 18.328 293.540 0.000 0.000 19.825 0.000 61.216 18.959 291.945 0.000 0.000 18.287 0.000 62.062 19.652 290.350 0.000 0.000 16.845 0.000 62.940 20.215 288.755 0.000 0.000 15.460 0.000 63.735 20.805 287.160 0.000 0.000 14.189 0.000 64.523 21.288 285.565 0.000 0.000 12.878 0.000 65.070 22.052 283.970 0.000 0.000 11.847 0.000 65.645 22.509 282.375 0.000 0.000 10.799 0.000 66.092 23.109 280.780 0.000 0.000 9.978 0.000 66.372 23.650 279.185 0.000 0.000 9.449 0.000 66.334 24.218 277.590 0.000 0.000 8.979 0.000 66.167 24.854 275.995 0.000 0.000 8.811 0.000 65.640 25.549 274.400 0.000 0.000 9.081 0.000 64.652 26.267 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 335.01 *2 L 1 S *-1.6726D-04 333.41 *2 L 1 S * 7.8281D-06 331.82 *2 L 1 S * 8.2005D-05 330.22 *2 L1 S * 5.5135D-05 328.63 *2 L 1 S * 2.2372D-04 327.03 *2 L 1 + S + + + + + + + + * 3.8747D-05 325.44 *2 L 1 S * 1.0517D-04 323.84 *2 L1 S * 3.2860D-04 322.25 *2 L 1 S * 1.3813D-04 320.65 * 2 L 1 S *-1.1433D-04 319.06 * 2 L 1 S * 4.2234D-05 317.46 * 2 L 1 S *-4.0916D-04 315.87 * 2 L 1 S *-8.1169D-04 314.27 * 2 L 1 S *-3.8404D-04 312.68 * 2 L 1 S *-8.0508D-04 311.08 * 2 + 1 + +S + + + + + + *-1.2046D-03 309.49 * 2 L 1 S *-1.2496D-03 307.89 * 2 L 1 S *-1.2012D-03 306.30 * 2 L 1 S *-1.3467D-03 304.70 * 2 L 1 S *-1.2005D-03 303.11 * 2 L 1 S *-1.2532D-03 301.51 * 2 L 1 S *-1.4382D-03 299.92 * 2 L 1 S *-1.4118D-03 298.32 * 2L 1 S *-1.6101D-03 296.73 * 2L 1 TE *-1.4190D-03 295.13 * * + 1 + S+ + + + + + + *-1.2899D-03 293.54 * * 1 S *-9.4149D-04 291.94 * L2 1 S *-1.5628D-03 290.35 * L2 1 S *-9.7832D-04 288.75 * L2 1 S *-1.1565D-03 287.16 * L2 1 S *-6.5271D-04 285.56 *L 2 1 S *-8.3350D-04 283.97 *L2 1 S *-7.9975D-04 282.37 *L2 1 S *-7.8542D-04 280.78 * 2 1 S *-7.6825D-04 279.18 *2 1 S + + + + + + + + + *-2.8312D-04 277.59 *2 1 S *-4.7601D-05 275.99 *2 1 S *-1.1033D-04 274.40 * 1S *-1.1107D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 9.0305D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 335.010 0.000 0.000 36.567 0.000 52.471 10.962 333.415 0.000 0.000 37.532 0.000 51.720 10.748 331.820 0.000 0.000 38.529 0.000 51.201 10.270 330.225 0.000 0.000 39.197 0.000 50.782 10.021 328.630 0.000 0.000 39.692 0.000 50.552 9.756 327.035 0.000 0.000 39.906 0.000 50.440 9.654 325.440 0.000 0.000 39.913 0.000 50.483 9.603 323.845 0.000 0.000 39.805 0.000 50.666 9.529 322.250 0.000 0.000 39.407 0.000 50.853 9.741 320.655 0.000 0.000 38.979 0.000 51.279 9.743 319.060 0.000 0.000 38.358 0.000 51.712 9.930 317.465 0.000 0.000 37.579 0.000 52.245 10.177 315.870 0.000 0.000 36.672 0.000 52.857 10.471 314.275 0.000 0.000 35.642 0.000 53.474 10.884 312.680 0.000 0.000 34.599 0.000 54.228 11.173 311.085 0.000 0.000 33.454 0.000 54.978 11.567 309.490 0.000 0.000 32.197 0.000 55.800 12.002 307.895 0.000 0.000 30.829 0.000 56.732 12.439 306.300 0.000 0.000 29.327 0.000 57.680 12.993 304.705 0.000 0.000 27.723 0.000 58.715 13.562 303.110 0.000 0.000 26.027 0.000 59.770 14.203 301.515 0.000 0.000 24.315 0.000 60.842 14.843 299.920 0.000 0.000 22.635 0.000 61.965 15.400 298.325 0.000 0.000 20.990 0.000 62.961 16.049 296.730 0.000 0.000 19.433 0.000 63.925 16.642 295.135 0.000 0.000 17.961 0.000 64.855 17.184 293.540 0.000 0.000 16.589 0.000 65.687 17.724 291.945 0.000 0.000 15.261 0.000 66.416 18.323 290.350 0.000 0.000 14.021 0.000 67.180 18.799 288.755 0.000 0.000 12.837 0.000 67.863 19.300 287.160 0.000 0.000 11.754 0.000 68.543 19.703 285.565 0.000 0.000 10.647 0.000 68.985 20.368 283.970 0.000 0.000 9.777 0.000 69.470 20.753 282.375 0.000 0.000 8.898 0.000 69.830 21.272 280.780 0.000 0.000 8.212 0.000 70.043 21.745 279.185 0.000 0.000 7.773 0.000 69.971 22.256 277.590 0.000 0.000 7.385 0.000 69.779 22.836 275.995 0.000 0.000 7.250 0.000 69.262 23.488 274.400 0.000 0.000 7.485 0.000 68.329 24.186 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 335.01 *2 L 1 S *-1.1232D-03 333.41 *2 L 1 S *-1.1780D-03 331.82 *2 L 1 S *-1.4534D-03 330.22 *2 L 1 S *-1.7125D-03 328.63 *2 L 1 TE *-1.6405D-03 327.03 *2 L 1 + TE + + + + + + + + *-1.8484D-03 325.44 *2 L 1 S *-1.8787D-03 323.84 *2 L 1 S *-1.6544D-03 322.25 *2 L 1 S *-2.0067D-03 320.65 *2 L 1 TE *-1.7086D-03 319.06 * 2 L 1 S *-1.9882D-03 317.46 * 2 L 1 S *-2.3273D-03 315.87 * 2 L 1 S *-2.0957D-03 314.27 * 2 L 1 S *-1.9284D-03 312.68 * 2 L 1 S *-2.3296D-03 311.08 * 2 L+ 1+ +TE + + + + + + *-2.2273D-03 309.49 * 2 L 1 S *-1.9502D-03 307.89 * 2 L 1 S *-2.4665D-03 306.30 * 2 L 1 S *-2.3317D-03 304.70 * 2 L 1 S *-2.3804D-03 303.11 * 2 L 1 S *-2.4150D-03 301.51 * 2 L 1 S *-1.9203D-03 299.92 * 2 L 1 S *-2.2251D-03 298.32 * 2L 1 S *-2.0431D-03 296.73 * 2L 1 S *-2.3358D-03 295.13 * * + + + + + + + + + *-2.0615D-03 293.54 * L2 1 S *-1.6706D-03 291.94 * L2 1 S *-1.5691D-03 290.35 * L 2 1 S *-1.4219D-03 288.75 * L2 1 S *-1.7817D-03 287.16 *L 2 1 TE *-1.4343D-03 285.56 *L 2 1 S *-1.5876D-03 283.97 *L2 1 S *-7.5281D-04 282.37 * 2 1 S *-1.0664D-03 280.78 * 2 1 S *-8.1875D-04 279.18 *2 1 S + + + + + + + + + *-7.8026D-04 277.59 *2 1S *-8.6491D-04 275.99 *2 1 S *-6.3830D-04 274.40 * 1S *-4.9686D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 1.8280D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 335.010 0.000 0.000 31.531 0.000 58.018 10.451 333.415 0.000 0.000 32.429 0.000 57.303 10.268 331.820 0.000 0.000 33.346 0.000 56.825 9.828 330.225 0.000 0.000 33.967 0.000 56.431 9.602 328.630 0.000 0.000 34.424 0.000 56.221 9.356 327.035 0.000 0.000 34.623 0.000 56.116 9.261 325.440 0.000 0.000 34.627 0.000 56.161 9.212 323.845 0.000 0.000 34.520 0.000 56.344 9.137 322.250 0.000 0.000 34.152 0.000 56.514 9.334 320.655 0.000 0.000 33.746 0.000 56.928 9.326 319.060 0.000 0.000 33.168 0.000 57.339 9.494 317.465 0.000 0.000 32.444 0.000 57.841 9.715 315.870 0.000 0.000 31.606 0.000 58.416 9.978 314.275 0.000 0.000 30.660 0.000 58.987 10.353 312.680 0.000 0.000 29.701 0.000 59.694 10.605 311.085 0.000 0.000 28.656 0.000 60.388 10.956 309.490 0.000 0.000 27.514 0.000 61.146 11.341 307.895 0.000 0.000 26.275 0.000 62.002 11.722 306.300 0.000 0.000 24.926 0.000 62.864 12.210 304.705 0.000 0.000 23.492 0.000 63.802 12.706 303.110 0.000 0.000 21.986 0.000 64.747 13.267 301.515 0.000 0.000 20.477 0.000 65.703 13.821 299.920 0.000 0.000 19.001 0.000 66.704 14.294 298.325 0.000 0.000 17.569 0.000 67.578 14.853 296.730 0.000 0.000 16.220 0.000 68.421 15.359 295.135 0.000 0.000 14.952 0.000 69.232 15.817 293.540 0.000 0.000 13.776 0.000 69.950 16.275 291.945 0.000 0.000 12.645 0.000 70.568 16.787 290.350 0.000 0.000 11.592 0.000 71.223 17.185 288.755 0.000 0.000 10.592 0.000 71.801 17.608 287.160 0.000 0.000 9.679 0.000 72.381 17.940 285.565 0.000 0.000 8.753 0.000 72.730 18.516 283.970 0.000 0.000 8.026 0.000 73.135 18.839 282.375 0.000 0.000 7.296 0.000 73.420 19.285 280.780 0.000 0.000 6.727 0.000 73.577 19.696 279.185 0.000 0.000 6.365 0.000 73.481 20.153 277.590 0.000 0.000 6.047 0.000 73.276 20.677 275.995 0.000 0.000 5.941 0.000 72.778 21.281 274.400 0.000 0.000 6.143 0.000 71.910 21.948 1 COMPARISON SPECTRA NUMBER 13 RESIDUAL 335.01 *2 L 1 S *-7.9681D-04 333.41 *2 L 1 S *-8.2034D-04 331.82 *2 L 1 S *-1.3945D-03 330.22 *2 L 1 S *-1.4907D-03 328.63 *2 L 1 S *-1.4240D-03 327.03 *2 L 1+ S + + + + + + + + *-1.4475D-03 325.44 *2 L 1 S *-1.7144D-03 323.84 *2 L 1 S *-1.6769D-03 322.25 *2 L 1 S *-1.4244D-03 320.65 *2 L 1 TE *-1.8059D-03 319.06 * 2 L 1 S *-1.6779D-03 317.46 * 2 L 1 S *-1.3637D-03 315.87 * 2 L 1 S *-1.4090D-03 314.27 * 2 L 1 S *-1.3250D-03 312.68 * 2 L 1 S *-1.5865D-03 311.08 * 2 L + +1 + S + + + + + + *-1.7893D-03 309.49 * 2 L 1 S *-1.4690D-03 307.89 * 2 L 1 TE *-1.2474D-03 306.30 * 2 L 1 S *-1.6423D-03 304.70 * 2 L 1 S *-1.4168D-03 303.11 * 2 L 1 S *-1.6507D-03 301.51 * 2 L 1 S *-1.3138D-03 299.92 * 2L 1 S *-1.6528D-03 298.32 * 2L 1 S *-1.8957D-03 296.73 * * 1 TE *-1.3837D-03 295.13 * L2 + + 1 +S + + + + + + *-1.0323D-03 293.54 * L2 1 S *-1.7309D-03 291.94 * L 2 1 TE *-1.3284D-03 290.35 * L2 1 S *-1.2297D-03 288.75 *L 2 1 S *-4.1884D-04 287.16 *L 2 1 S *-1.4857D-03 285.56 *L2 1 S *-8.4242D-04 283.97 * 2 1 S *-6.1176D-04 282.37 * 2 1 S *-3.3392D-04 280.78 *2 1 S *-8.7465D-04 279.18 *2 1 S + + + + + + + + + *-2.8324D-04 277.59 *2 1 S *-2.8918D-04 275.99 *2 1S *-5.3337D-04 274.40 * 1S *-1.1385D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 13 = 1.3559D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 335.010 0.000 0.000 27.030 0.000 63.195 9.775 333.415 0.000 0.000 27.850 0.000 62.529 9.621 331.820 0.000 0.000 28.680 0.000 62.097 9.222 330.225 0.000 0.000 29.246 0.000 61.735 9.019 328.630 0.000 0.000 29.660 0.000 61.546 8.794 327.035 0.000 0.000 29.840 0.000 61.452 8.708 325.440 0.000 0.000 29.842 0.000 61.497 8.662 323.845 0.000 0.000 29.739 0.000 61.674 8.588 322.250 0.000 0.000 29.406 0.000 61.826 8.768 320.655 0.000 0.000 29.028 0.000 62.219 8.753 319.060 0.000 0.000 28.500 0.000 62.600 8.900 317.465 0.000 0.000 27.841 0.000 63.064 9.095 315.870 0.000 0.000 27.080 0.000 63.593 9.327 314.275 0.000 0.000 26.227 0.000 64.111 9.662 312.680 0.000 0.000 25.360 0.000 64.761 9.879 311.085 0.000 0.000 24.422 0.000 65.391 10.187 309.490 0.000 0.000 23.401 0.000 66.076 10.523 307.895 0.000 0.000 22.297 0.000 66.850 10.853 306.300 0.000 0.000 21.102 0.000 67.620 11.278 304.705 0.000 0.000 19.838 0.000 68.456 11.707 303.110 0.000 0.000 18.519 0.000 69.290 12.191 301.515 0.000 0.000 17.202 0.000 70.131 12.667 299.920 0.000 0.000 15.921 0.000 71.012 13.067 298.325 0.000 0.000 14.685 0.000 71.769 13.545 296.730 0.000 0.000 13.527 0.000 72.499 13.974 295.135 0.000 0.000 12.442 0.000 73.199 14.359 293.540 0.000 0.000 11.441 0.000 73.813 14.746 291.945 0.000 0.000 10.483 0.000 74.334 15.183 290.350 0.000 0.000 9.593 0.000 74.890 15.516 288.755 0.000 0.000 8.751 0.000 75.377 15.872 287.160 0.000 0.000 7.985 0.000 75.868 16.147 285.565 0.000 0.000 7.213 0.000 76.142 16.645 283.970 0.000 0.000 6.606 0.000 76.478 16.916 282.375 0.000 0.000 5.999 0.000 76.702 17.300 280.780 0.000 0.000 5.527 0.000 76.816 17.657 279.185 0.000 0.000 5.230 0.000 76.706 18.065 277.590 0.000 0.000 4.969 0.000 76.496 18.535 275.995 0.000 0.000 4.885 0.000 76.027 19.089 274.400 0.000 0.000 5.058 0.000 75.227 19.715 1 COMPARISON SPECTRA NUMBER 14 RESIDUAL 335.01 *2L 1 S * 8.8974D-05 333.41 *2L 1 S * 3.5168D-04 331.82 *2 L 1 S * 3.8370D-04 330.22 *2 L 1 S * 6.1960D-04 328.63 *2 L 1 S * 4.3831D-04 327.03 *2 L 1+ S + + + + + + + + * 4.4295D-04 325.44 *2 L 1 ET * 5.7978D-04 323.84 *2 L 1 S * 1.5603D-04 322.25 *2 L 1 S * 3.6818D-04 320.65 *2 L 1 S * 7.3059D-04 319.06 *2 L 1 S * 4.7348D-04 317.46 * 2 L 1 S * 6.5532D-04 315.87 * 2 L 1 S * 1.9226D-04 314.27 * 2 L 1 S * 3.5975D-04 312.68 * 2 L 1 S * 6.6594D-04 311.08 * 2 L + + 1 + S + + + + + + * 3.7238D-04 309.49 * 2 L 1 S * 2.9209D-04 307.89 * 2 L 1 S * 6.4802D-04 306.30 * 2 L 1 S * 3.8302D-04 304.70 * 2 L 1 S * 2.6439D-04 303.11 * 2L 1 S * 3.0459D-04 301.51 * 2L 1 ET * 7.4512D-04 299.92 * * 1 S * 4.9176D-04 298.32 * * 1 S * 4.2768D-04 296.73 * L2 1 S * 5.7187D-04 295.13 * L2 + + 1 + S + + + + + + * 1.0530D-04 293.54 * L2 1 S *-1.9930D-04 291.94 * L2 1 S *-2.0107D-04 290.35 *L 2 1 S *-5.7780D-04 288.75 *L 2 1 TE *-1.1486D-03 287.16 *L2 1 S *-6.5903D-04 285.56 *L2 1 S *-1.3818D-03 283.97 * 2 1 S *-1.5937D-03 282.37 * 2 1 S *-1.4965D-03 280.78 *2 1 S *-1.5851D-03 279.18 *2 1 S+ + + + + + + + + *-2.0975D-03 277.59 *2 1 S *-2.3002D-03 275.99 * 1TE *-2.3740D-03 274.40 * 1S *-1.8628D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 14 = 9.8339D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 335.010 0.000 0.000 22.446 0.000 68.701 8.854 333.415 0.000 0.000 23.169 0.000 68.101 8.731 331.820 0.000 0.000 23.893 0.000 67.726 8.381 330.225 0.000 0.000 24.391 0.000 67.404 8.205 328.630 0.000 0.000 24.752 0.000 67.242 8.006 327.035 0.000 0.000 24.910 0.000 67.160 7.930 325.440 0.000 0.000 24.910 0.000 67.204 7.887 323.845 0.000 0.000 24.814 0.000 67.370 7.816 322.250 0.000 0.000 24.523 0.000 67.501 7.976 320.655 0.000 0.000 24.184 0.000 67.862 7.954 319.060 0.000 0.000 23.718 0.000 68.203 8.079 317.465 0.000 0.000 23.138 0.000 68.616 8.245 315.870 0.000 0.000 22.471 0.000 69.086 8.443 314.275 0.000 0.000 21.729 0.000 69.539 8.732 312.680 0.000 0.000 20.973 0.000 70.115 8.912 311.085 0.000 0.000 20.160 0.000 70.668 9.173 309.490 0.000 0.000 19.278 0.000 71.265 9.457 307.895 0.000 0.000 18.328 0.000 71.941 9.731 306.300 0.000 0.000 17.307 0.000 72.604 10.089 304.705 0.000 0.000 16.230 0.000 73.322 10.448 303.110 0.000 0.000 15.113 0.000 74.033 10.853 301.515 0.000 0.000 14.005 0.000 74.746 11.249 299.920 0.000 0.000 12.929 0.000 75.496 11.575 298.325 0.000 0.000 11.899 0.000 76.129 11.972 296.730 0.000 0.000 10.937 0.000 76.739 12.324 295.135 0.000 0.000 10.039 0.000 77.322 12.639 293.540 0.000 0.000 9.215 0.000 77.830 12.956 291.945 0.000 0.000 8.430 0.000 78.253 13.318 290.350 0.000 0.000 7.702 0.000 78.711 13.588 288.755 0.000 0.000 7.015 0.000 79.106 13.879 287.160 0.000 0.000 6.392 0.000 79.509 14.099 285.565 0.000 0.000 5.768 0.000 79.713 14.520 283.970 0.000 0.000 5.277 0.000 79.983 14.740 282.375 0.000 0.000 4.788 0.000 80.150 15.062 280.780 0.000 0.000 4.409 0.000 80.226 15.365 279.185 0.000 0.000 4.172 0.000 80.109 15.719 277.590 0.000 0.000 3.964 0.000 79.904 16.132 275.995 0.000 0.000 3.900 0.000 79.474 16.626 274.400 0.000 0.000 4.044 0.000 78.758 17.198 1 COMPARISON SPECTRA NUMBER 15 RESIDUAL 335.01 * L 1 S * 8.2118D-04 333.41 * L 1 S * 6.4173D-04 331.82 * L 1 S * 9.8559D-04 330.22 * L 1 S * 1.0043D-03 328.63 * L 1 S * 7.6930D-04 327.03 *2L + S + + + + + + + + * 9.9532D-04 325.44 *2 L 1 ET * 1.1363D-03 323.84 *2 L 1 S * 1.1915D-03 322.25 *2 L 1 S * 1.1746D-03 320.65 *2 L 1 S * 1.5619D-03 319.06 *2 L 1 S * 1.4256D-03 317.46 *2 L 1 S * 1.3125D-03 315.87 *2 L 1 S * 1.8120D-03 314.27 * 2 L 1 ET * 1.8519D-03 312.68 * 2 L 1 ET * 1.5279D-03 311.08 * 2 L + + 1 + S + + + + + + * 1.8648D-03 309.49 * 2 L 1 S * 1.7837D-03 307.89 * 2 L 1 ET * 2.0017D-03 306.30 * 2L 1 ET * 2.0648D-03 304.70 * 2L 1 S * 1.8910D-03 303.11 * 2L 1 S * 1.7770D-03 301.51 * 2L 1 ET * 1.8243D-03 299.92 * * 1 S * 2.0101D-03 298.32 * * 1 S * 2.0760D-03 296.73 * L2 1 S * 1.8129D-03 295.13 * L2 + + 1 + S + + + + + + * 1.6314D-03 293.54 * L2 1 S * 1.8866D-03 291.94 *L 2 1 ET * 1.6376D-03 290.35 *L2 1 S * 1.4651D-03 288.75 *L2 1 S * 1.2951D-03 287.16 *L2 1 S * 1.8012D-03 285.56 * 2 1 S * 1.1445D-03 283.97 *2 1 S * 1.6848D-03 282.37 *2 1 ET * 1.0047D-03 280.78 *2 1 S * 1.1828D-03 279.18 *2 1S+ + + + + + + + + * 8.5023D-04 277.59 *2 1S * 1.2654D-03 275.99 * 1S * 7.2018D-04 274.40 * 1S * 6.3618D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 15 = 1.5280D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 335.010 0.000 0.000 17.369 0.000 75.096 7.535 333.415 0.000 0.000 17.965 0.000 74.590 7.445 331.820 0.000 0.000 18.554 0.000 74.289 7.157 330.225 0.000 0.000 18.963 0.000 74.022 7.015 328.630 0.000 0.000 19.256 0.000 73.894 6.850 327.035 0.000 0.000 19.386 0.000 73.827 6.787 325.440 0.000 0.000 19.383 0.000 73.868 6.749 323.845 0.000 0.000 19.299 0.000 74.015 6.686 322.250 0.000 0.000 19.063 0.000 74.118 6.819 320.655 0.000 0.000 18.778 0.000 74.430 6.792 319.060 0.000 0.000 18.394 0.000 74.715 6.891 317.465 0.000 0.000 17.919 0.000 75.059 7.022 315.870 0.000 0.000 17.373 0.000 75.448 7.178 314.275 0.000 0.000 16.772 0.000 75.816 7.412 312.680 0.000 0.000 16.156 0.000 76.294 7.550 311.085 0.000 0.000 15.499 0.000 76.745 7.755 309.490 0.000 0.000 14.790 0.000 77.231 7.979 307.895 0.000 0.000 14.028 0.000 77.780 8.191 306.300 0.000 0.000 13.215 0.000 78.312 8.472 304.705 0.000 0.000 12.362 0.000 78.887 8.751 303.110 0.000 0.000 11.482 0.000 79.450 9.068 301.515 0.000 0.000 10.613 0.000 80.012 9.375 299.920 0.000 0.000 9.772 0.000 80.606 9.622 298.325 0.000 0.000 8.973 0.000 81.098 9.929 296.730 0.000 0.000 8.230 0.000 81.571 10.199 295.135 0.000 0.000 7.539 0.000 82.023 10.438 293.540 0.000 0.000 6.908 0.000 82.412 10.680 291.945 0.000 0.000 6.309 0.000 82.729 10.962 290.350 0.000 0.000 5.755 0.000 83.079 11.166 288.755 0.000 0.000 5.235 0.000 83.377 11.389 287.160 0.000 0.000 4.763 0.000 83.684 11.553 285.565 0.000 0.000 4.294 0.000 83.820 11.887 283.970 0.000 0.000 3.924 0.000 84.020 12.055 282.375 0.000 0.000 3.558 0.000 84.132 12.309 280.780 0.000 0.000 3.275 0.000 84.174 12.551 279.185 0.000 0.000 3.099 0.000 84.059 12.842 277.590 0.000 0.000 2.946 0.000 83.871 13.183 275.995 0.000 0.000 2.901 0.000 83.499 13.600 274.400 0.000 0.000 3.014 0.000 82.894 14.093 1 COMPARISON SPECTRA NUMBER 16 RESIDUAL 335.01 *L 1 S * 3.2865D-04 333.41 *L 1 S * 3.3173D-04 331.82 *L 1 S * 5.2632D-04 330.22 * L 1 S * 4.7037D-04 328.63 * L 1 S * 5.9200D-04 327.03 * L +1 S + + + + + + + + * 4.9071D-04 325.44 * L 1 S * 4.9210D-04 323.84 *2L 1 S * 5.3050D-04 322.25 *2 L 1 S * 7.5972D-04 320.65 *2 L 1 S * 1.0342D-04 319.06 *2 L 1 S * 6.5625D-04 317.46 *2 L 1 S * 5.9197D-04 315.87 *2 L 1 S * 5.9661D-04 314.27 *2 L 1 S * 3.4590D-04 312.68 * 2 L 1 S * 7.6715D-04 311.08 * 2 L + + 1 + S + + + + + + * 7.4991D-04 309.49 * 2 L 1 S * 7.8859D-04 307.89 * 2 L 1 S * 7.8830D-04 306.30 * 2 L 1 S * 7.7112D-04 304.70 * 2L 1 S * 7.0748D-04 303.11 * * 1 S * 1.0702D-03 301.51 * * 1 S * 6.2299D-04 299.92 * * 1 S * 1.0648D-03 298.32 * L2 1 S * 8.2931D-04 296.73 * L2 1 S * 6.3516D-04 295.13 * L2 + + 1 + S + + + + + + * 9.7777D-04 293.54 *L2 1 ET * 7.9093D-04 291.94 *L2 1 S * 1.2320D-03 290.35 *L2 1 S * 4.6201D-04 288.75 *L2 1 S * 7.6548D-04 287.16 * 2 1 S * 3.8114D-04 285.56 *2 1 S * 1.4566D-03 283.97 *2 1 S * 2.2499D-04 282.37 *2 1 S * 7.5797D-04 280.78 *2 1 S * 6.3831D-04 279.18 *2 1S+ + + + + + + + + * 7.7089D-04 277.59 * 1ET * 4.8989D-04 275.99 * 1S * 1.0732D-03 274.40 * S * 1.0552D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 16 = 7.5733D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 335.010 0.000 0.000 14.491 0.000 78.875 6.633 333.415 0.000 0.000 15.005 0.000 78.433 6.562 331.820 0.000 0.000 15.509 0.000 78.178 6.313 330.225 0.000 0.000 15.861 0.000 77.947 6.192 328.630 0.000 0.000 16.113 0.000 77.840 6.048 327.035 0.000 0.000 16.224 0.000 77.783 5.993 325.440 0.000 0.000 16.221 0.000 77.820 5.959 323.845 0.000 0.000 16.146 0.000 77.953 5.902 322.250 0.000 0.000 15.943 0.000 78.039 6.018 320.655 0.000 0.000 15.694 0.000 78.316 5.990 319.060 0.000 0.000 15.363 0.000 78.564 6.073 317.465 0.000 0.000 14.954 0.000 78.862 6.184 315.870 0.000 0.000 14.486 0.000 79.198 6.316 314.275 0.000 0.000 13.972 0.000 79.513 6.515 312.680 0.000 0.000 13.444 0.000 79.927 6.629 311.085 0.000 0.000 12.884 0.000 80.313 6.803 309.490 0.000 0.000 12.280 0.000 80.729 6.990 307.895 0.000 0.000 11.633 0.000 81.200 7.167 306.300 0.000 0.000 10.945 0.000 81.651 7.404 304.705 0.000 0.000 10.224 0.000 82.138 7.637 303.110 0.000 0.000 9.484 0.000 82.613 7.903 301.515 0.000 0.000 8.754 0.000 83.086 8.160 299.920 0.000 0.000 8.050 0.000 83.588 8.363 298.325 0.000 0.000 7.383 0.000 83.998 8.620 296.730 0.000 0.000 6.763 0.000 84.392 8.844 295.135 0.000 0.000 6.189 0.000 84.769 9.042 293.540 0.000 0.000 5.665 0.000 85.092 9.243 291.945 0.000 0.000 5.170 0.000 85.351 9.479 290.350 0.000 0.000 4.712 0.000 85.640 9.647 288.755 0.000 0.000 4.283 0.000 85.884 9.833 287.160 0.000 0.000 3.894 0.000 86.138 9.968 285.565 0.000 0.000 3.509 0.000 86.240 10.251 283.970 0.000 0.000 3.206 0.000 86.403 10.391 282.375 0.000 0.000 2.905 0.000 86.488 10.606 280.780 0.000 0.000 2.674 0.000 86.514 10.812 279.185 0.000 0.000 2.530 0.000 86.406 11.064 277.590 0.000 0.000 2.406 0.000 86.233 11.361 275.995 0.000 0.000 2.371 0.000 85.902 11.727 274.400 0.000 0.000 2.465 0.000 85.370 12.165 1 COMPARISON SPECTRA NUMBER 17 RESIDUAL 335.01 *L 1 S * 6.4959D-04 333.41 *L 1 S * 4.1430D-04 331.82 *L 1 S * 5.5807D-04 330.22 *L 1 S * 2.8930D-04 328.63 *L 1 S * 5.6355D-04 327.03 *L + 1 S + + + + + + + + * 4.7170D-04 325.44 * L 1 S * 5.9098D-04 323.84 * L 1 S * 1.1165D-04 322.25 * L 1 S * 5.5872D-04 320.65 *2L 1 S * 6.8669D-04 319.06 *2L 1 ET * 9.2652D-04 317.46 *2L 1 S * 5.2027D-04 315.87 *2 L 1 S * 5.9970D-04 314.27 *2 L 1 S * 3.7355D-04 312.68 *2 L 1 S * 7.2101D-04 311.08 *2 L + + 1 + S + + + + + + * 3.6337D-04 309.49 * 2L 1 S * 5.2805D-04 307.89 * 2L 1 S * 5.0951D-04 306.30 * 2L 1 S * 5.4426D-04 304.70 * 2L 1 S * 4.6213D-04 303.11 * * 1 S * 1.4802D-04 301.51 * * 1 S * 9.3715D-05 299.92 * * 1 S * 2.3056D-04 298.32 * * 1 S * 9.0790D-05 296.73 *L2 1 S * 6.7650D-04 295.13 *L2 + + + S + + + + + + * 2.2004D-04 293.54 *L2 1 S * 2.6368D-04 291.94 *L2 1 S * 3.5031D-04 290.35 *L2 1 S * 2.3616D-04 288.75 * 2 1 S * 1.6334D-04 287.16 *2 1 S * 1.9947D-04 285.56 *2 1 S * 4.7735D-04 283.97 *2 1 S * 2.6007D-04 282.37 *2 1S * 2.2512D-04 280.78 *2 1S * 6.9586D-04 279.18 * 1+ + + + + + + + + *-8.1142D-05 277.59 * 1S * 2.0943D-04 275.99 * 1S * 6.1270D-05 274.40 * *T * 4.7984D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 17 = 4.6587D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 335.010 0.000 0.000 11.306 0.000 83.201 5.493 333.415 0.000 0.000 11.721 0.000 82.838 5.440 331.820 0.000 0.000 12.125 0.000 82.637 5.239 330.225 0.000 0.000 12.409 0.000 82.450 5.142 328.630 0.000 0.000 12.610 0.000 82.366 5.024 327.035 0.000 0.000 12.699 0.000 82.321 4.979 325.440 0.000 0.000 12.696 0.000 82.353 4.951 323.845 0.000 0.000 12.633 0.000 82.466 4.901 322.250 0.000 0.000 12.471 0.000 82.533 4.996 320.655 0.000 0.000 12.267 0.000 82.764 4.970 319.060 0.000 0.000 12.000 0.000 82.966 5.035 317.465 0.000 0.000 11.670 0.000 83.208 5.122 315.870 0.000 0.000 11.293 0.000 83.480 5.226 314.275 0.000 0.000 10.882 0.000 83.732 5.386 312.680 0.000 0.000 10.458 0.000 84.068 5.474 311.085 0.000 0.000 10.011 0.000 84.378 5.611 309.490 0.000 0.000 9.531 0.000 84.711 5.758 307.895 0.000 0.000 9.016 0.000 85.088 5.896 306.300 0.000 0.000 8.471 0.000 85.446 6.083 304.705 0.000 0.000 7.902 0.000 85.833 6.265 303.110 0.000 0.000 7.319 0.000 86.207 6.474 301.515 0.000 0.000 6.747 0.000 86.578 6.675 299.920 0.000 0.000 6.195 0.000 86.974 6.831 298.325 0.000 0.000 5.675 0.000 87.293 7.032 296.730 0.000 0.000 5.192 0.000 87.600 7.207 295.135 0.000 0.000 4.746 0.000 87.894 7.360 293.540 0.000 0.000 4.340 0.000 88.143 7.516 291.945 0.000 0.000 3.958 0.000 88.340 7.702 290.350 0.000 0.000 3.604 0.000 88.564 7.832 288.755 0.000 0.000 3.273 0.000 88.750 7.977 287.160 0.000 0.000 2.974 0.000 88.946 8.080 285.565 0.000 0.000 2.679 0.000 89.015 8.306 283.970 0.000 0.000 2.446 0.000 89.138 8.416 282.375 0.000 0.000 2.216 0.000 89.197 8.587 280.780 0.000 0.000 2.039 0.000 89.208 8.753 279.185 0.000 0.000 1.930 0.000 89.112 8.958 277.590 0.000 0.000 1.836 0.000 88.963 9.201 275.995 0.000 0.000 1.810 0.000 88.685 9.504 274.400 0.000 0.000 1.885 0.000 88.244 9.871 1 COMPARISON SPECTRA NUMBER 18 RESIDUAL 335.01 * 1S * 4.6282D-04 333.41 * 1S * 3.5036D-04 331.82 * 1S * 5.3155D-04 330.22 * 1S * 5.6431D-04 328.63 * 1 S * 3.5541D-04 327.03 * + 1ET + + + + + + + + * 6.4576D-04 325.44 *L 1 S * 4.8636D-04 323.84 *L 1S * 1.0929D-03 322.25 *L 1 S * 8.4658D-04 320.65 *L 1 S * 9.9153D-04 319.06 *L 1 S * 8.6142D-04 317.46 *L 1 S * 1.4709D-03 315.87 *L 1 S * 1.6845D-03 314.27 *L 1 S * 1.6375D-03 312.68 *L 1 S * 1.9704D-03 311.08 ** + + +1 S + + + + + + * 2.0169D-03 309.49 ** 1 ET * 2.3299D-03 307.89 ** 1 S * 2.5331D-03 306.30 ** 1 S * 2.6320D-03 304.70 ** 1 S * 2.4329D-03 303.11 ** 1 S * 2.3837D-03 301.51 ** 1 S * 2.6550D-03 299.92 ** 1 S * 2.3455D-03 298.32 ** 1 S * 2.7454D-03 296.73 *2 1 S * 2.1384D-03 295.13 *2 + + + 1 S + + + + + + * 2.6471D-03 293.54 *2 1 S * 2.4269D-03 291.94 *2 1S * 2.1074D-03 290.35 *2 1 S * 2.0401D-03 288.75 *2 1 S * 1.5139D-03 287.16 *2 1S * 1.8471D-03 285.56 * 1S * 1.3018D-03 283.97 * 1S * 1.4079D-03 282.37 * 1S * 8.3085D-04 280.78 * 1S * 9.4268D-04 279.18 * + + + + + + + + + * 6.4814D-04 277.59 * S * 4.8077D-04 275.99 * S * 5.2319D-04 274.40 * 1S * 6.9148D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 18 = 1.7196D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 335.010 0.000 0.000 5.621 0.000 91.337 3.042 333.415 0.000 0.000 5.841 0.000 91.140 3.019 331.820 0.000 0.000 6.050 0.000 91.039 2.911 330.225 0.000 0.000 6.199 0.000 90.941 2.861 328.630 0.000 0.000 6.303 0.000 90.901 2.797 327.035 0.000 0.000 6.349 0.000 90.878 2.773 325.440 0.000 0.000 6.346 0.000 90.897 2.756 323.845 0.000 0.000 6.311 0.000 90.962 2.727 322.250 0.000 0.000 6.227 0.000 90.995 2.778 320.655 0.000 0.000 6.117 0.000 91.123 2.760 319.060 0.000 0.000 5.976 0.000 91.231 2.793 317.465 0.000 0.000 5.803 0.000 91.360 2.837 315.870 0.000 0.000 5.606 0.000 91.504 2.890 314.275 0.000 0.000 5.393 0.000 91.633 2.973 312.680 0.000 0.000 5.173 0.000 91.812 3.015 311.085 0.000 0.000 4.942 0.000 91.973 3.085 309.490 0.000 0.000 4.695 0.000 92.145 3.160 307.895 0.000 0.000 4.431 0.000 92.341 3.228 306.300 0.000 0.000 4.154 0.000 92.523 3.322 304.705 0.000 0.000 3.866 0.000 92.720 3.414 303.110 0.000 0.000 3.573 0.000 92.908 3.519 301.515 0.000 0.000 3.286 0.000 93.094 3.620 299.920 0.000 0.000 3.009 0.000 93.294 3.696 298.325 0.000 0.000 2.751 0.000 93.451 3.797 296.730 0.000 0.000 2.513 0.000 93.603 3.884 295.135 0.000 0.000 2.293 0.000 93.748 3.960 293.540 0.000 0.000 2.093 0.000 93.869 4.038 291.945 0.000 0.000 1.907 0.000 93.961 4.132 290.350 0.000 0.000 1.734 0.000 94.070 4.196 288.755 0.000 0.000 1.573 0.000 94.158 4.269 287.160 0.000 0.000 1.427 0.000 94.254 4.319 285.565 0.000 0.000 1.285 0.000 94.278 4.437 283.970 0.000 0.000 1.172 0.000 94.335 4.492 282.375 0.000 0.000 1.062 0.000 94.356 4.582 280.780 0.000 0.000 0.977 0.000 94.354 4.670 279.185 0.000 0.000 0.925 0.000 94.294 4.781 277.590 0.000 0.000 0.880 0.000 94.205 4.915 275.995 0.000 0.000 0.869 0.000 94.047 5.084 274.400 0.000 0.000 0.907 0.000 93.800 5.293 1 COMPARISON SPECTRA NUMBER 19 RESIDUAL 335.01 * S *-3.2109D-04 333.41 * 1S *-2.3184D-04 331.82 * S *-2.3345D-04 330.22 * 1S *-2.1413D-04 328.63 * 1S *-1.9588D-04 327.03 * + 1 S + + + + + + + + *-3.0277D-04 325.44 * 1S *-1.5740D-04 323.84 * 1S *-5.3473D-04 322.25 * 1S *-4.7004D-04 320.65 *L 1 S *-4.7569D-04 319.06 *L 1 S *-4.5857D-04 317.46 *L 1 S *-8.0672D-04 315.87 *L 1 S *-9.3104D-04 314.27 *L 1 S *-5.2832D-04 312.68 *L 1 S *-2.1787D-04 311.08 *L + + + 1 S + + + + + + *-1.2763D-04 309.49 *L 1 S *-7.2293D-04 307.89 *L 1 S *-9.6375D-04 306.30 ** 1 S *-6.3913D-04 304.70 ** 1 S *-5.6711D-04 303.11 ** 1 TE *-3.1753D-04 301.51 ** 1 S *-5.2622D-04 299.92 *2 1 S *-3.0451D-04 298.32 *2 1 S *-8.3622D-04 296.73 *2 1 S *-6.0669D-04 295.13 *2 + + + 1 S + + + + + + *-7.2287D-04 293.54 *2 1 S *-7.9485D-04 291.94 *2 1 S *-8.4504D-04 290.35 * 1S *-5.1093D-04 288.75 * 1S *-1.1829D-04 287.16 * 1TE *-6.7839D-04 285.56 * 1S *-4.0519D-04 283.97 * 1S *-1.9193D-04 282.37 * S * 4.2817D-05 280.78 * 1S *-2.6778D-04 279.18 * + + + + + + + + + * 1.0189D-04 277.59 * S *-3.6927D-05 275.99 * S *-2.3477D-04 274.40 * S *-3.2975D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 19 = 5.1959D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 335.010 0.000 0.000 4.447 0.000 93.091 2.461 333.415 0.000 0.000 4.623 0.000 92.933 2.444 331.820 0.000 0.000 4.790 0.000 92.853 2.357 330.225 0.000 0.000 4.909 0.000 92.774 2.317 328.630 0.000 0.000 4.992 0.000 92.743 2.265 327.035 0.000 0.000 5.029 0.000 92.725 2.246 325.440 0.000 0.000 5.026 0.000 92.741 2.233 323.845 0.000 0.000 4.997 0.000 92.794 2.209 322.250 0.000 0.000 4.931 0.000 92.819 2.250 320.655 0.000 0.000 4.842 0.000 92.923 2.235 319.060 0.000 0.000 4.729 0.000 93.010 2.261 317.465 0.000 0.000 4.591 0.000 93.113 2.296 315.870 0.000 0.000 4.434 0.000 93.229 2.338 314.275 0.000 0.000 4.264 0.000 93.331 2.404 312.680 0.000 0.000 4.088 0.000 93.474 2.438 311.085 0.000 0.000 3.904 0.000 93.603 2.493 309.490 0.000 0.000 3.708 0.000 93.740 2.552 307.895 0.000 0.000 3.498 0.000 93.896 2.606 306.300 0.000 0.000 3.278 0.000 94.041 2.681 304.705 0.000 0.000 3.049 0.000 94.197 2.754 303.110 0.000 0.000 2.816 0.000 94.346 2.838 301.515 0.000 0.000 2.589 0.000 94.494 2.918 299.920 0.000 0.000 2.370 0.000 94.652 2.977 298.325 0.000 0.000 2.166 0.000 94.776 3.058 296.730 0.000 0.000 1.977 0.000 94.896 3.127 295.135 0.000 0.000 1.804 0.000 95.010 3.186 293.540 0.000 0.000 1.646 0.000 95.105 3.248 291.945 0.000 0.000 1.499 0.000 95.177 3.323 290.350 0.000 0.000 1.363 0.000 95.263 3.374 288.755 0.000 0.000 1.236 0.000 95.332 3.432 287.160 0.000 0.000 1.122 0.000 95.407 3.471 285.565 0.000 0.000 1.010 0.000 95.424 3.566 283.970 0.000 0.000 0.921 0.000 95.469 3.610 282.375 0.000 0.000 0.834 0.000 95.484 3.682 280.780 0.000 0.000 0.767 0.000 95.481 3.752 279.185 0.000 0.000 0.727 0.000 95.431 3.842 277.590 0.000 0.000 0.692 0.000 95.358 3.950 275.995 0.000 0.000 0.683 0.000 95.229 4.087 274.400 0.000 0.000 0.714 0.000 95.029 4.257 1 COMPARISON SPECTRA NUMBER 20 RESIDUAL 335.01 * 1S *-6.1764D-04 333.41 * S *-4.9287D-04 331.82 * *E *-8.1304D-04 330.22 * 1S *-6.7254D-04 328.63 * 1S *-6.2559D-04 327.03 * + 1S + + + + + + + + *-7.4081D-04 325.44 * 1S *-8.0362D-04 323.84 * 1S *-6.8073D-04 322.25 * 1S *-9.9753D-04 320.65 * 1S *-1.1058D-03 319.06 * 1S *-1.2829D-03 317.46 * 1S *-1.1667D-03 315.87 * 1TE *-1.2832D-03 314.27 * 1 S *-1.5628D-03 312.68 * 1S *-2.3531D-03 311.08 * + + + 1S + + + + + + *-2.1952D-03 309.49 * 1S *-2.0842D-03 307.89 * 1 S *-2.2009D-03 306.30 * 1S *-2.4478D-03 304.70 * 1S *-2.1822D-03 303.11 * 1 S *-2.2767D-03 301.51 * 1 S *-2.3760D-03 299.92 * 1 S *-2.5345D-03 298.32 * 1 S *-2.1190D-03 296.73 * 1TE *-2.1221D-03 295.13 * + + + 1 S + + + + + + *-2.2978D-03 293.54 * 1 S *-1.8889D-03 291.94 * 1S *-1.8037D-03 290.35 * 1TE *-1.4587D-03 288.75 * 1S *-1.3255D-03 287.16 * 1S *-1.1291D-03 285.56 * 1S *-1.2877D-03 283.97 * S *-1.1649D-03 282.37 * 1S *-9.0769D-04 280.78 * S *-8.8380D-04 279.18 * +S + + + + + + + + *-4.6420D-04 277.59 * S *-2.9549D-04 275.99 * S *-1.8868D-04 274.40 * S *-2.2444D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 20 = 1.5761D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 335.010 0.000 0.000 3.027 0.000 95.250 1.722 333.415 0.000 0.000 3.149 0.000 95.140 1.711 331.820 0.000 0.000 3.263 0.000 95.086 1.651 330.225 0.000 0.000 3.345 0.000 95.032 1.623 328.630 0.000 0.000 3.402 0.000 95.011 1.587 327.035 0.000 0.000 3.428 0.000 94.999 1.574 325.440 0.000 0.000 3.426 0.000 95.010 1.564 323.845 0.000 0.000 3.405 0.000 95.047 1.547 322.250 0.000 0.000 3.360 0.000 95.064 1.576 320.655 0.000 0.000 3.298 0.000 95.137 1.565 319.060 0.000 0.000 3.220 0.000 95.197 1.582 317.465 0.000 0.000 3.125 0.000 95.269 1.606 315.870 0.000 0.000 3.017 0.000 95.348 1.635 314.275 0.000 0.000 2.900 0.000 95.419 1.681 312.680 0.000 0.000 2.779 0.000 95.517 1.703 311.085 0.000 0.000 2.653 0.000 95.606 1.741 309.490 0.000 0.000 2.518 0.000 95.700 1.782 307.895 0.000 0.000 2.374 0.000 95.807 1.818 306.300 0.000 0.000 2.224 0.000 95.906 1.870 304.705 0.000 0.000 2.067 0.000 96.013 1.920 303.110 0.000 0.000 1.909 0.000 96.114 1.977 301.515 0.000 0.000 1.754 0.000 96.215 2.032 299.920 0.000 0.000 1.605 0.000 96.323 2.072 298.325 0.000 0.000 1.466 0.000 96.407 2.127 296.730 0.000 0.000 1.338 0.000 96.488 2.174 295.135 0.000 0.000 1.220 0.000 96.566 2.215 293.540 0.000 0.000 1.113 0.000 96.630 2.257 291.945 0.000 0.000 1.013 0.000 96.678 2.309 290.350 0.000 0.000 0.921 0.000 96.736 2.343 288.755 0.000 0.000 0.835 0.000 96.783 2.383 287.160 0.000 0.000 0.757 0.000 96.833 2.409 285.565 0.000 0.000 0.682 0.000 96.843 2.475 283.970 0.000 0.000 0.622 0.000 96.873 2.505 282.375 0.000 0.000 0.563 0.000 96.882 2.555 280.780 0.000 0.000 0.518 0.000 96.879 2.603 279.185 0.000 0.000 0.491 0.000 96.843 2.666 277.590 0.000 0.000 0.467 0.000 96.791 2.742 275.995 0.000 0.000 0.462 0.000 96.700 2.838 274.400 0.000 0.000 0.482 0.000 96.559 2.958