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 Dominika Burkonova METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* ABSENT ABSENT Bkp ABSENT H ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 Bkp(1)H(1).................... 11.9000 VARY VARY 2 Bkp(1)H(2).................... 22.8000 VARY VARY 3 Bkp(1)H(3).................... 32.0000 VARY VARY 4 Bkp(1)H(4).................... 39.3000 VARY VARY 5 Bkp(1)H(5).................... 45.7000 VARY VARY NUMBER OF METALS = 0 NUMBER OF LIGANDS = 1 NUMBER OF COMPLEXES = 5 NUMBER OF CONSTANT TO BE VARIED = 5 NUMBER OF SETS OF MOLAR ABSORPTIVITIES TO BE FOUND = 6 THE FOLLOWING#MOL. ABS. OF THE COMPONENT(S) WILL BE VARIED. I.E... Bkp 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 243.0 TO 357.0 AT 3.0 INTERVALS ABSORBANCE MATRIX FOR 19 SOLUTIONS AND 39 WAVELENGTHES SOLN. A B S O R B A N C E M E A S U R E D 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 0.7060 0.6917 0.6555 0.5921 0.5088 0.4149 0.3276 0.2602 0.2183 0.1984 0.1936 0.1998 0.2153 0.2389 0.2707 0.3115 0.3601 0.4145 0.4694 0.5241 0.5732 0.6098 0.6316 0.6425 0.6454 0.6417 0.6316 0.6130 0.5847 0.5472 0.5035 0.4537 0.4057 0.3572 0.3119 0.2696 0.2314 0.1996 0.1712 2 0.6962 0.6834 0.6489 0.5879 0.5070 0.4159 0.3290 0.2621 0.2205 0.2010 0.1964 0.2028 0.2177 0.2407 0.2716 0.3108 0.3575 0.4101 0.4632 0.5159 0.5648 0.6014 0.6252 0.6391 0.6460 0.6478 0.6436 0.6299 0.6060 0.5721 0.5283 0.4795 0.4266 0.3757 0.3256 0.2792 0.2368 0.2004 0.1707 3 0.6633 0.6543 0.6243 0.5689 0.4944 0.4088 0.3248 0.2599 0.2196 0.2004 0.1965 0.2025 0.2167 0.2381 0.2665 0.3026 0.3451 0.3931 0.4427 0.4914 0.5378 0.5771 0.6048 0.6263 0.6437 0.6579 0.6667 0.6649 0.6507 0.6237 0.5824 0.5323 0.4746 0.4139 0.3538 0.2969 0.2457 0.2017 0.1660 4 0.6009 0.5968 0.5737 0.5275 0.4643 0.3889 0.3112 0.2493 0.2113 0.1949 0.1924 0.1990 0.2129 0.2320 0.2566 0.2871 0.3226 0.3623 0.4043 0.4482 0.4926 0.5341 0.5700 0.6051 0.6391 0.6731 0.7025 0.7204 0.7221 0.7053 0.6692 0.6145 0.5489 0.4746 0.3975 0.3261 0.2602 0.2041 0.1603 5 0.5491 0.5436 0.5228 0.4830 0.4284 0.3626 0.2920 0.2362 0.2030 0.1899 0.1900 0.1981 0.2123 0.2301 0.2513 0.2769 0.3051 0.3360 0.3708 0.4112 0.4556 0.4992 0.5420 0.5870 0.6328 0.6785 0.7203 0.7500 0.7608 0.7509 0.7180 0.6634 0.5941 0.5126 0.4301 0.3488 0.2737 0.2130 0.1625 6 0.4993 0.4887 0.4675 0.4316 0.3843 0.3260 0.2647 0.2159 0.1885 0.1796 0.1833 0.1939 0.2091 0.2266 0.2451 0.2664 0.2879 0.3106 0.3396 0.3771 0.4209 0.4681 0.5162 0.5679 0.6206 0.6736 0.7221 0.7565 0.7727 0.7668 0.7362 0.6848 0.6144 0.5329 0.4467 0.3628 0.2861 0.2201 0.1681 7 0.4467 0.4303 0.4083 0.3762 0.3362 0.2878 0.2354 0.1941 0.1726 0.1689 0.1760 0.1894 0.2061 0.2230 0.2391 0.2555 0.2705 0.2841 0.3067 0.3413 0.3861 0.4355 0.4889 0.5473 0.6057 0.6645 0.7166 0.7550 0.7762 0.7741 0.7471 0.6985 0.6290 0.5494 0.4630 0.3781 0.2988 0.2309 0.1773 8 0.4059 0.3845 0.3613 0.3325 0.2984 0.2573 0.2128 0.1780 0.1621 0.1618 0.1718 0.1867 0.2046 0.2211 0.2347 0.2477 0.2572 0.2637 0.2815 0.3138 0.3585 0.4101 0.4670 0.5300 0.5925 0.6542 0.7097 0.7519 0.7751 0.7767 0.7537 0.7062 0.6414 0.5614 0.4753 0.3906 0.3111 0.2413 0.1862 9 0.3689 0.3435 0.3192 0.2928 0.2637 0.2290 0.1909 0.1623 0.1501 0.1528 0.1649 0.1813 0.2000 0.2163 0.2282 0.2389 0.2438 0.2451 0.2587 0.2895 0.3341 0.3863 0.4457 0.5107 0.5767 0.6399 0.6984 0.7420 0.7682 0.7734 0.7536 0.7094 0.6471 0.5674 0.4846 0.3996 0.3180 0.2499 0.1913 10 0.3502 0.3224 0.2982 0.2735 0.2471 0.2155 0.1814 0.1551 0.1448 0.1482 0.1611 0.1785 0.1980 0.2146 0.2267 0.2368 0.2400 0.2385 0.2501 0.2802 0.3220 0.3742 0.4330 0.4982 0.5621 0.6262 0.6837 0.7279 0.7555 0.7619 0.7435 0.7029 0.6419 0.5663 0.4821 0.4000 0.3209 0.2507 0.1937 11 0.3399 0.3085 0.2840 0.2606 0.2364 0.2085 0.1778 0.1547 0.1469 0.1523 0.1668 0.1886 0.2109 0.2308 0.2455 0.2572 0.2612 0.2582 0.2671 0.2918 0.3283 0.3736 0.4244 0.4812 0.5381 0.5945 0.6468 0.6867 0.7121 0.7177 0.7013 0.6643 0.6079 0.5385 0.4607 0.3831 0.3088 0.2434 0.1892 12 0.3280 0.2890 0.2620 0.2399 0.2188 0.1962 0.1725 0.1562 0.1535 0.1638 0.1835 0.2092 0.2378 0.2637 0.2843 0.2998 0.3047 0.3002 0.3031 0.3178 0.3414 0.3699 0.4031 0.4413 0.4815 0.5219 0.5606 0.5907 0.6092 0.6127 0.5986 0.5667 0.5197 0.4599 0.3965 0.3308 0.2668 0.2129 0.1658 13 0.3208 0.2771 0.2481 0.2267 0.2080 0.1886 0.1697 0.1580 0.1595 0.1731 0.1965 0.2266 0.2595 0.2899 0.3139 0.3324 0.3385 0.3322 0.3312 0.3393 0.3533 0.3705 0.3921 0.4170 0.4452 0.4756 0.5041 0.5270 0.5412 0.5429 0.5296 0.5018 0.4601 0.4091 0.3534 0.2960 0.2405 0.1930 0.1516 14 0.3195 0.2740 0.2450 0.2236 0.2055 0.1868 0.1691 0.1588 0.1612 0.1758 0.2001 0.2305 0.2646 0.2960 0.3209 0.3402 0.3465 0.3402 0.3377 0.3439 0.3555 0.3701 0.3880 0.4097 0.4350 0.4614 0.4884 0.5093 0.5220 0.5228 0.5100 0.4829 0.4434 0.3937 0.3407 0.2857 0.2322 0.1866 0.1469 15 0.3101 0.2573 0.2256 0.2052 0.1898 0.1760 0.1643 0.1602 0.1679 0.1874 0.2168 0.2529 0.2926 0.3296 0.3598 0.3824 0.3897 0.3816 0.3740 0.3716 0.3711 0.3710 0.3732 0.3787 0.3882 0.4009 0.4150 0.4270 0.4330 0.4317 0.4196 0.3976 0.3660 0.3265 0.2832 0.2395 0.1969 0.1591 0.1274 16 0.2995 0.2395 0.2052 0.1858 0.1732 0.1644 0.1597 0.1628 0.1763 0.2010 0.2367 0.2783 0.3244 0.3675 0.4029 0.4291 0.4380 0.4278 0.4143 0.4024 0.3880 0.3721 0.3569 0.3443 0.3366 0.3335 0.3339 0.3353 0.3345 0.3303 0.3190 0.3019 0.2783 0.2499 0.2187 0.1869 0.1562 0.1286 0.1049 17 0.2926 0.2272 0.1917 0.1729 0.1623 0.1568 0.1564 0.1641 0.1820 0.2100 0.2485 0.2949 0.3448 0.3918 0.4313 0.4597 0.4694 0.4576 0.4407 0.4218 0.3989 0.3733 0.3464 0.3220 0.3025 0.2894 0.2811 0.2756 0.2701 0.2639 0.2534 0.2390 0.2209 0.1989 0.1761 0.1524 0.1286 0.1084 0.0901 18 0.2852 0.2131 0.1752 0.1571 0.1489 0.1476 0.1532 0.1667 0.1894 0.2225 0.2658 0.3168 0.3720 0.4244 0.4679 0.4999 0.5107 0.4969 0.4749 0.4479 0.4138 0.3743 0.3326 0.2926 0.2595 0.2324 0.2129 0.1984 0.1870 0.1778 0.1681 0.1580 0.1464 0.1342 0.1212 0.1078 0.0941 0.0819 0.0709 19 0.2827 0.2069 0.1672 0.1488 0.1419 0.1428 0.1513 0.1676 0.1929 0.2284 0.2736 0.3272 0.3849 0.4396 0.4848 0.5181 0.5292 0.5149 0.4899 0.4587 0.4202 0.3736 0.3257 0.2784 0.2391 0.2059 0.1808 0.1624 0.1483 0.1378 0.1287 0.1203 0.1122 0.1039 0.0956 0.0867 0.0780 0.0697 0.0619 TRACE= 6.285412 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 39 COLUMNS AND 19 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 5.969319 5.969319 0.316093 38 0.091204 2 0.229095 6.198415 0.086998 37 0.048490 3 0.085998 6.284413 0.001000 36 0.005269 4 0.000953 6.285366 0.000046 35 0.001150 5 0.000042 6.285408 0.000005 34 0.000374 6 0.000003 6.285410 0.000002 33 0.000262 7 0.000001 6.285411 0.000002 32 0.000217 8 0.000000 6.285411 0.000001 31 0.000196 9 0.000000 6.285412 0.000001 30 0.000174 10 0.000000 6.285412 0.000001 29 0.000170 11 0.000000 6.285412 0.000001 28 0.000168 12 0.000000 6.285412 0.000001 27 0.000166 13 0.000000 6.285412 0.000001 26 0.000164 14 0.000000 6.285412 0.000001 25 0.000161 15 0.000000 6.285412 0.000001 24 0.000159 16 0.000000 6.285412 0.000001 23 0.000156 17 0.000000 6.285412 0.000001 22 0.000155 18 0.000000 6.285412 0.000000 21 0.000153 19 0.000000 6.285412 0.000000 20 0.000151 20 0.000000 6.285412 0.000000 19 0.000148 21 0.000000 6.285412 0.000000 18 0.000146 22 0.000000 6.285412 0.000000 17 0.000144 23 0.000000 6.285412 0.000000 16 0.000141 24 0.000000 6.285412 0.000000 15 0.000139 25 0.000000 6.285412 0.000000 14 0.000136 26 0.000000 6.285412 0.000000 13 0.000134 27 0.000000 6.285412 0.000000 12 0.000131 28 0.000000 6.285412 0.000000 11 0.000128 29 0.000000 6.285412 0.000000 10 0.000125 30 0.000000 6.285412 0.000000 9 0.000122 31 0.000000 6.285412 0.000000 8 0.000118 32 0.000000 6.285412 0.000000 7 0.000114 33 0.000000 6.285412 0.000000 6 0.000109 34 0.000000 6.285412 0.000000 5 0.000102 35 0.000000 6.285412 0.000000 4 0.000092 36 0.000000 6.285412 0.000000 3 0.000082 37 0.000000 6.285412 0.000000 2 0.000062 38 0.000000 6.285412 0.000000 1 0.000060 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 2 33 0.001 4 35 0.001 5 37 0.001 38 -0.001 7 33 0.001 9 34 0.001 37 0.001 10 35 0.001 TRACE= 6.285691 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 39 COLUMNS AND 19 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 5.969578 5.969578 0.316113 38 0.091207 2 0.229117 6.198695 0.086996 37 0.048490 3 0.085997 6.284692 0.000999 36 0.005268 4 0.000954 6.285645 0.000045 35 0.001139 5 0.000041 6.285686 0.000004 34 0.000356 6 0.000003 6.285689 0.000002 33 0.000234 7 0.000000 6.285689 0.000001 32 0.000204 8 0.000000 6.285690 0.000001 31 0.000178 9 0.000000 6.285690 0.000001 30 0.000168 10 0.000000 6.285690 0.000001 29 0.000165 11 0.000000 6.285690 0.000001 28 0.000161 12 0.000000 6.285690 0.000001 27 0.000159 13 0.000000 6.285690 0.000001 26 0.000156 14 0.000000 6.285690 0.000001 25 0.000153 15 0.000000 6.285690 0.000001 24 0.000151 16 0.000000 6.285690 0.000001 23 0.000149 17 0.000000 6.285690 0.000000 22 0.000147 18 0.000000 6.285690 0.000000 21 0.000145 19 0.000000 6.285690 0.000000 20 0.000142 20 0.000000 6.285690 0.000000 19 0.000140 21 0.000000 6.285690 0.000000 18 0.000138 22 0.000000 6.285690 0.000000 17 0.000135 23 0.000000 6.285690 0.000000 16 0.000132 24 0.000000 6.285690 0.000000 15 0.000129 25 0.000000 6.285690 0.000000 14 0.000127 26 0.000000 6.285690 0.000000 13 0.000124 27 0.000000 6.285690 0.000000 12 0.000121 28 0.000000 6.285690 0.000000 11 0.000118 29 0.000000 6.285690 0.000000 10 0.000115 30 0.000000 6.285690 0.000000 9 0.000112 31 0.000000 6.285690 0.000000 8 0.000109 32 0.000000 6.285690 0.000000 7 0.000106 33 0.000000 6.285690 0.000000 6 0.000101 34 0.000000 6.285690 0.000000 5 0.000096 35 0.000000 6.285690 0.000000 4 0.000089 36 0.000000 6.285690 0.000000 3 0.000077 37 0.000000 6.285690 0.000000 2 0.000063 38 0.000000 6.285690 0.000000 1 0.000062 THERE ARE NO KNOWN MOLAR ABSORPTIVITIES FOR THIS SYSTEM. COMPOSITION OF SOLUTIONS USED TO OBTAIN SPECTRA SPECTRUM METAL 1 METAL 2 LIGAND 1 LIGAND 2 PH PATHLENGTH L1/M1 L2/M1 L1/M2 L2/M2 H/L1 H/L2 NUMBER ------------- MOLES PER LITER ------------- (CMS.) ------------------CONCENTRATION RATIO------------------ 1 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 12.264 1.000 0.00 0.00 0.00 0.00 0.00********** 2 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 12.158 1.000 0.00 0.00 0.00 0.00 0.00********** 3 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 11.905 1.000 0.00 0.00 0.00 0.00 0.00********** 4 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 11.393 1.000 0.00 0.00 0.00 0.00 0.00********** 5 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 10.857 1.000 0.00 0.00 0.00 0.00 0.00********** 6 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 10.438 1.000 0.00 0.00 0.00 0.00 0.00********** 7 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 10.019 1.000 0.00 0.00 0.00 0.00 0.00********** 8 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 9.627 1.000 0.00 0.00 0.00 0.00 0.00********** 9 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 9.120 1.000 0.00 0.00 0.00 0.00 0.00********** 10 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 8.584 1.000 0.00 0.00 0.00 0.00 0.00********** 11 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 7.936 1.000 0.00 0.00 0.00 0.00 0.00********** 12 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 7.383 1.000 0.00 0.00 0.00 0.00 0.00********** 13 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 7.113 1.000 0.00 0.00 0.00 0.00 0.00********** 14 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 7.041 1.000 0.00 0.00 0.00 0.00 0.00********** 15 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 6.760 1.000 0.00 0.00 0.00 0.00 0.01********** 16 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 6.437 1.000 0.00 0.00 0.00 0.00 0.01********** 17 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 6.169 1.000 0.00 0.00 0.00 0.00 0.02********** 18 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 5.576 1.000 0.00 0.00 0.00 0.00 0.08********** 19 0.0000D-01 0.0000D-01 3.2000D-05 0.0000D-01 4.069 1.000 0.00 0.00 0.00 0.00 2.67********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.429618D-01 -0.397525D-01 0.837978D-02 0.871355D-02 CC = -0.349022D-02 CC = -0.397525D-01 0.615257D-01 -0.233607D-01 -0.588184D-02 CC = 0.770988D-03 CC = 0.837978D-02 -0.233607D-01 0.124990D+00 -0.233773D+00 CC = 0.121810D+00 CC = 0.871355D-02 -0.588184D-02 -0.233773D+00 0.507550D+00 CC = -0.266433D+00 CC = -0.349022D-02 0.770988D-03 0.121810D+00 -0.266433D+00 CC = 0.142685D+00 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.186613D-01 DE = -0.319989D-03 CK= -0.238454D-01 DE = 0.126256D-02 CK= 0.183823D-01 DE = 0.783351D-02 CK= -0.187632D-01 DE = -0.200574D-01 CK= 0.110644D-01 DE = 0.115514D-01 BC(INVERT) = 0.788131D+02 0.850407D+02 0.749537D+02 0.675327D+02 BC(INVERT) = 0.635829D+02 BC(INVERT) = 0.850407D+02 0.149476D+03 0.171776D+03 0.155583D+03 BC(INVERT) = 0.145144D+03 BC(INVERT) = 0.749537D+02 0.171776D+03 0.273185D+03 0.231451D+03 BC(INVERT) = 0.199872D+03 BC(INVERT) = 0.675327D+02 0.155583D+03 0.231451D+03 0.299210D+03 BC(INVERT) = 0.361931D+03 BC(INVERT) = 0.635829D+02 0.145144D+03 0.199872D+03 0.361931D+03 BC(INVERT) = 0.512976D+03 CORRELATION MATRIX 0.100000D+01 0.783505D+00 0.100000D+01 0.510817D+00 0.850060D+00 0.100000D+01 0.439771D+00 0.735677D+00 0.809549D+00 0.100000D+01 0.316222D+00 0.524160D+00 0.533919D+00 0.923824D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 4.8739D-03 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.2434D-03 1 12.1571 0.0110 SHIFT= 0.2571 2 22.6670 0.0152 SHIFT= -0.1330 3 32.1931 0.0206 SHIFT= 0.1931 4 39.4953 0.0215 SHIFT= 0.1953 5 45.9844 0.0282 SHIFT= 0.2844 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.437000D-01 -0.348840D-01 0.676930D-02 0.994756D-02 CC = -0.506224D-02 CC = -0.348840D-01 0.418717D-01 -0.151726D-01 -0.164693D-02 CC = 0.836273D-03 CC = 0.676930D-02 -0.151726D-01 0.986305D-01 -0.210101D+00 CC = 0.117726D+00 CC = 0.994756D-02 -0.164693D-02 -0.210101D+00 0.486779D+00 CC = -0.275278D+00 CC = -0.506224D-02 0.836273D-03 0.117726D+00 -0.275278D+00 CC = 0.156654D+00 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.483480D-03 DE = -0.310745D-03 CK= -0.127540D-02 DE = 0.901253D-03 CK= -0.793291D-03 DE = 0.714289D-02 CK= 0.257153D-02 DE = -0.202634D-01 CK= -0.127240D-02 DE = 0.126891D-01 BC(INVERT) = 0.981047D+02 0.176246D+03 0.247892D+03 0.238738D+03 BC(INVERT) = 0.235456D+03 BC(INVERT) = 0.176246D+03 0.570287D+03 0.104685D+04 0.108017D+04 BC(INVERT) = 0.111405D+04 BC(INVERT) = 0.247892D+03 0.104685D+04 0.220107D+04 0.230457D+04 BC(INVERT) = 0.239799D+04 BC(INVERT) = 0.238738D+03 0.108017D+04 0.230457D+04 0.274700D+04 BC(INVERT) = 0.309717D+04 BC(INVERT) = 0.235456D+03 0.111405D+04 0.239799D+04 0.309717D+04 BC(INVERT) = 0.364840D+04 CORRELATION MATRIX 0.100000D+01 0.745123D+00 0.100000D+01 0.533459D+00 0.934375D+00 0.100000D+01 0.459884D+00 0.863009D+00 0.937227D+00 0.100000D+01 0.393563D+00 0.772334D+00 0.846210D+00 0.978328D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.1769D-03 1 12.0974 0.0117 SHIFT= -0.0597 2 22.5546 0.0281 SHIFT= -0.1124 3 32.1068 0.0552 SHIFT= -0.0863 4 39.5280 0.0617 SHIFT= 0.0327 5 46.0973 0.0711 SHIFT= 0.1129 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.441402D-01 -0.320509D-01 0.693578D-02 0.974257D-02 CC = -0.582148D-02 CC = -0.320509D-01 0.365032D-01 -0.130670D-01 -0.174562D-02 CC = 0.113083D-02 CC = 0.693578D-02 -0.130670D-01 0.622954D-01 -0.163800D+00 CC = 0.106295D+00 CC = 0.974257D-02 -0.174562D-02 -0.163800D+00 0.483375D+00 CC = -0.316939D+00 CC = -0.582148D-02 0.113083D-02 0.106295D+00 -0.316939D+00 CC = 0.208784D+00 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.192128D-03 DE = -0.284142D-03 CK= -0.892908D-04 DE = 0.819097D-03 CK= -0.173065D-02 DE = 0.555110D-02 CK= 0.528242D-02 DE = -0.207573D-01 CK= -0.352145D-02 DE = 0.147928D-01 BC(INVERT) = 0.797053D+02 0.150359D+03 0.214744D+03 0.202398D+03 BC(INVERT) = 0.199323D+03 BC(INVERT) = 0.150359D+03 0.651012D+03 0.131249D+04 0.136882D+04 BC(INVERT) = 0.141036D+04 BC(INVERT) = 0.214744D+03 0.131249D+04 0.300042D+04 0.317874D+04 BC(INVERT) = 0.329671D+04 BC(INVERT) = 0.202398D+03 0.136882D+04 0.317874D+04 0.382096D+04 BC(INVERT) = 0.418019D+04 BC(INVERT) = 0.199323D+03 0.141036D+04 0.329671D+04 0.418019D+04 BC(INVERT) = 0.466992D+04 CORRELATION MATRIX 0.100000D+01 0.660074D+00 0.100000D+01 0.439124D+00 0.939097D+00 0.100000D+01 0.366755D+00 0.867894D+00 0.938809D+00 0.100000D+01 0.326707D+00 0.808875D+00 0.880715D+00 0.989589D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.1368D-03 1 12.0949 0.0101 SHIFT= -0.0025 2 22.5181 0.0290 SHIFT= -0.0365 3 32.0204 0.0623 SHIFT= -0.0864 4 39.4070 0.0703 SHIFT= -0.1210 5 45.9408 0.0777 SHIFT= -0.1565 3 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.477317D-01 -0.340045D-01 0.617672D-02 0.100103D-01 CC = -0.564728D-02 CC = -0.340045D-01 0.371517D-01 -0.119743D-01 -0.183255D-02 CC = 0.109832D-02 CC = 0.617672D-02 -0.119743D-01 0.723385D-01 -0.179400D+00 CC = 0.111026D+00 CC = 0.100103D-01 -0.183255D-02 -0.179400D+00 0.486077D+00 CC = -0.304187D+00 CC = -0.564728D-02 0.109832D-02 0.111026D+00 -0.304187D+00 CC = 0.191496D+00 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.170122D-04 DE = -0.314068D-03 CK= 0.157705D-04 DE = 0.857619D-03 CK= -0.631564D-05 DE = 0.612653D-02 CK= -0.131380D-03 DE = -0.205837D-01 CK= 0.117072D-03 DE = 0.140508D-01 BC(INVERT) = 0.741159D+02 0.131799D+03 0.187335D+03 0.174739D+03 BC(INVERT) = 0.170385D+03 BC(INVERT) = 0.131799D+03 0.539797D+03 0.114740D+04 0.117827D+04 BC(INVERT) = 0.120720D+04 BC(INVERT) = 0.187335D+03 0.114740D+04 0.285422D+04 0.297574D+04 BC(INVERT) = 0.307101D+04 BC(INVERT) = 0.174739D+03 0.117827D+04 0.297574D+04 0.345614D+04 BC(INVERT) = 0.376311D+04 BC(INVERT) = 0.170385D+03 0.120720D+04 0.307101D+04 0.376311D+04 BC(INVERT) = 0.420043D+04 CORRELATION MATRIX 0.100000D+01 0.658933D+00 0.100000D+01 0.407305D+00 0.924389D+00 0.100000D+01 0.345254D+00 0.862648D+00 0.947447D+00 0.100000D+01 0.305373D+00 0.801713D+00 0.886932D+00 0.987654D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.1352D-03 1 12.0916 0.0098 SHIFT= -0.0034 2 22.5036 0.0264 SHIFT= -0.0144 3 31.9859 0.0606 SHIFT= -0.0345 4 39.3903 0.0667 SHIFT= -0.0167 5 45.9350 0.0736 SHIFT= -0.0059 4 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.489945D-01 -0.345648D-01 0.608991D-02 0.100461D-01 CC = -0.578334D-02 CC = -0.345648D-01 0.371644D-01 -0.115292D-01 -0.187047D-02 CC = 0.113281D-02 CC = 0.608991D-02 -0.115292D-01 0.671053D-01 -0.172252D+00 CC = 0.108796D+00 CC = 0.100461D-01 -0.187047D-02 -0.172252D+00 0.483986D+00 CC = -0.309144D+00 CC = -0.578334D-02 0.113281D-02 0.108796D+00 -0.309144D+00 CC = 0.198594D+00 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.163422D-05 DE = -0.322289D-03 CK= -0.190135D-05 DE = 0.858086D-03 CK= -0.452146D-04 DE = 0.589204D-02 CK= 0.135407D-03 DE = -0.206188D-01 CK= -0.921516D-04 DE = 0.143230D-01 BC(INVERT) = 0.721297D+02 0.125906D+03 0.178599D+03 0.165269D+03 BC(INVERT) = 0.160808D+03 BC(INVERT) = 0.125906D+03 0.508891D+03 0.110620D+04 0.113474D+04 BC(INVERT) = 0.116116D+04 BC(INVERT) = 0.178599D+03 0.110620D+04 0.284932D+04 0.297012D+04 BC(INVERT) = 0.306141D+04 BC(INVERT) = 0.165269D+03 0.113474D+04 0.297012D+04 0.346660D+04 BC(INVERT) = 0.376755D+04 BC(INVERT) = 0.160808D+03 0.116116D+04 0.306141D+04 0.376755D+04 BC(INVERT) = 0.419076D+04 CORRELATION MATRIX 0.100000D+01 0.657169D+00 0.100000D+01 0.393960D+00 0.918649D+00 0.100000D+01 0.330508D+00 0.854341D+00 0.945042D+00 0.100000D+01 0.292486D+00 0.795120D+00 0.885942D+00 0.988463D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.1367D-03 1 12.0907 0.0097 SHIFT= -0.0009 2 22.4991 0.0256 SHIFT= -0.0045 3 31.9747 0.0607 SHIFT= -0.0112 4 39.3758 0.0669 SHIFT= -0.0145 5 45.9180 0.0736 SHIFT= -0.0169 5 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.494663D-01 -0.348117D-01 0.600485D-02 0.100755D-01 CC = -0.577545D-02 CC = -0.348117D-01 0.372577D-01 -0.114170D-01 -0.185620D-02 CC = 0.111709D-02 CC = 0.600485D-02 -0.114170D-01 0.678157D-01 -0.173275D+00 CC = 0.109030D+00 CC = 0.100755D-01 -0.185620D-02 -0.173275D+00 0.483491D+00 CC = -0.307660D+00 CC = -0.577545D-02 0.111709D-02 0.109030D+00 -0.307660D+00 CC = 0.196905D+00 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.119254D-05 DE = -0.326336D-03 CK= -0.459853D-05 DE = 0.861821D-03 CK= 0.181208D-04 DE = 0.593460D-02 CK= -0.566974D-04 DE = -0.205925D-01 CK= 0.385098D-04 DE = 0.142555D-01 BC(INVERT) = 0.715856D+02 0.124424D+03 0.176741D+03 0.163438D+03 BC(INVERT) = 0.158897D+03 BC(INVERT) = 0.124424D+03 0.499189D+03 0.109211D+04 0.111944D+04 BC(INVERT) = 0.114519D+04 BC(INVERT) = 0.176741D+03 0.109211D+04 0.284222D+04 0.296073D+04 BC(INVERT) = 0.305127D+04 BC(INVERT) = 0.163438D+03 0.111944D+04 0.296073D+04 0.345108D+04 BC(INVERT) = 0.375127D+04 BC(INVERT) = 0.158897D+03 0.114519D+04 0.305127D+04 0.375127D+04 BC(INVERT) = 0.417498D+04 CORRELATION MATRIX 0.100000D+01 0.658199D+00 0.100000D+01 0.391828D+00 0.916863D+00 0.100000D+01 0.328823D+00 0.852882D+00 0.945349D+00 0.100000D+01 0.290654D+00 0.793265D+00 0.885778D+00 0.988266D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.1368D-03 1 12.0903 0.0096 SHIFT= -0.0004 2 22.4973 0.0254 SHIFT= -0.0017 3 31.9710 0.0606 SHIFT= -0.0037 4 39.3733 0.0668 SHIFT= -0.0025 5 45.9163 0.0735 SHIFT= -0.0017 6 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.496022D-01 -0.348659D-01 0.598960D-02 0.100806D-01 CC = -0.578704D-02 CC = -0.348659D-01 0.372529D-01 -0.113717D-01 -0.185401D-02 CC = 0.111701D-02 CC = 0.598960D-02 -0.113717D-01 0.674333D-01 -0.172740D+00 CC = 0.108847D+00 CC = 0.100806D-01 -0.185401D-02 -0.172740D+00 0.483219D+00 CC = -0.307920D+00 CC = -0.578704D-02 0.111701D-02 0.108847D+00 -0.307920D+00 CC = 0.197345D+00 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.213096D-06 DE = -0.327276D-03 CK= -0.102267D-05 DE = 0.861864D-03 CK= 0.345404D-06 DE = 0.591784D-02 CK= -0.938595D-07 DE = -0.205927D-01 CK= -0.303770D-06 DE = 0.142730D-01 BC(INVERT) = 0.713799D+02 0.123901D+03 0.176050D+03 0.162698D+03 BC(INVERT) = 0.158150D+03 BC(INVERT) = 0.123901D+03 0.496655D+03 0.108934D+04 0.111663D+04 BC(INVERT) = 0.114228D+04 BC(INVERT) = 0.176050D+03 0.108934D+04 0.284561D+04 0.296463D+04 BC(INVERT) = 0.305524D+04 BC(INVERT) = 0.162698D+03 0.111663D+04 0.296463D+04 0.345735D+04 BC(INVERT) = 0.375785D+04 BC(INVERT) = 0.158150D+03 0.114228D+04 0.305524D+04 0.375785D+04 BC(INVERT) = 0.418154D+04 CORRELATION MATRIX 0.100000D+01 0.658053D+00 0.100000D+01 0.390625D+00 0.916324D+00 0.100000D+01 0.327508D+00 0.852139D+00 0.945172D+00 0.100000D+01 0.289477D+00 0.792646D+00 0.885706D+00 0.988325D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.1370D-03 1 12.0901 0.0096 SHIFT= -0.0001 2 22.4968 0.0253 SHIFT= -0.0006 3 31.9697 0.0606 SHIFT= -0.0013 4 39.3718 0.0669 SHIFT= -0.0015 5 45.9146 0.0735 SHIFT= -0.0017 7 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 7 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 19 SOLUTIONS AND 39 WAVELENGTHES SOLN. A B S O R B A N C E S M O O T H E D 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 0.7060 0.6917 0.6555 0.5921 0.5088 0.4149 0.3276 0.2602 0.2183 0.1984 0.1936 0.1998 0.2153 0.2389 0.2707 0.3115 0.3601 0.4145 0.4694 0.5241 0.5732 0.6098 0.6316 0.6425 0.6454 0.6417 0.6316 0.6130 0.5847 0.5472 0.5035 0.4537 0.4057 0.3572 0.3119 0.2696 0.2314 0.1996 0.1712 2 0.6962 0.6834 0.6489 0.5879 0.5070 0.4159 0.3290 0.2621 0.2205 0.2010 0.1964 0.2028 0.2177 0.2407 0.2716 0.3108 0.3575 0.4101 0.4632 0.5159 0.5648 0.6014 0.6252 0.6391 0.6460 0.6478 0.6436 0.6299 0.6060 0.5721 0.5283 0.4795 0.4274 0.3757 0.3256 0.2792 0.2368 0.2004 0.1707 3 0.6633 0.6543 0.6243 0.5689 0.4944 0.4088 0.3248 0.2599 0.2196 0.2004 0.1965 0.2025 0.2167 0.2381 0.2665 0.3026 0.3451 0.3931 0.4427 0.4914 0.5378 0.5771 0.6048 0.6263 0.6437 0.6579 0.6667 0.6649 0.6507 0.6237 0.5824 0.5323 0.4746 0.4139 0.3538 0.2969 0.2457 0.2017 0.1660 4 0.6009 0.5968 0.5737 0.5275 0.4643 0.3889 0.3112 0.2493 0.2113 0.1949 0.1924 0.1990 0.2129 0.2320 0.2566 0.2871 0.3226 0.3623 0.4043 0.4482 0.4926 0.5341 0.5700 0.6051 0.6391 0.6731 0.7025 0.7204 0.7221 0.7053 0.6692 0.6145 0.5489 0.4746 0.3984 0.3261 0.2602 0.2041 0.1603 5 0.5491 0.5436 0.5228 0.4830 0.4284 0.3626 0.2920 0.2362 0.2030 0.1899 0.1900 0.1981 0.2123 0.2301 0.2513 0.2769 0.3051 0.3360 0.3708 0.4112 0.4556 0.4992 0.5420 0.5870 0.6328 0.6785 0.7203 0.7500 0.7608 0.7509 0.7180 0.6634 0.5941 0.5126 0.4301 0.3488 0.2745 0.2122 0.1625 6 0.4993 0.4887 0.4675 0.4316 0.3843 0.3260 0.2647 0.2159 0.1885 0.1796 0.1833 0.1939 0.2091 0.2266 0.2451 0.2664 0.2879 0.3106 0.3396 0.3771 0.4209 0.4681 0.5162 0.5679 0.6206 0.6736 0.7221 0.7565 0.7727 0.7668 0.7362 0.6848 0.6144 0.5329 0.4467 0.3628 0.2861 0.2201 0.1681 7 0.4467 0.4303 0.4083 0.3762 0.3362 0.2878 0.2354 0.1941 0.1726 0.1689 0.1760 0.1894 0.2061 0.2230 0.2391 0.2555 0.2705 0.2841 0.3067 0.3413 0.3861 0.4355 0.4889 0.5473 0.6057 0.6645 0.7166 0.7550 0.7762 0.7741 0.7471 0.6985 0.6300 0.5494 0.4630 0.3781 0.2988 0.2309 0.1773 8 0.4059 0.3845 0.3613 0.3325 0.2984 0.2573 0.2128 0.1780 0.1621 0.1618 0.1718 0.1867 0.2046 0.2211 0.2347 0.2477 0.2572 0.2637 0.2815 0.3138 0.3585 0.4101 0.4670 0.5300 0.5925 0.6542 0.7097 0.7519 0.7751 0.7767 0.7537 0.7062 0.6414 0.5614 0.4753 0.3906 0.3111 0.2413 0.1862 9 0.3689 0.3435 0.3192 0.2928 0.2637 0.2290 0.1909 0.1623 0.1501 0.1528 0.1649 0.1813 0.2000 0.2163 0.2282 0.2389 0.2438 0.2451 0.2587 0.2895 0.3341 0.3863 0.4457 0.5107 0.5767 0.6399 0.6984 0.7420 0.7682 0.7734 0.7536 0.7094 0.6471 0.5683 0.4846 0.3996 0.3189 0.2499 0.1913 10 0.3502 0.3224 0.2982 0.2735 0.2471 0.2155 0.1814 0.1551 0.1448 0.1482 0.1611 0.1785 0.1980 0.2146 0.2267 0.2368 0.2400 0.2385 0.2501 0.2802 0.3220 0.3742 0.4330 0.4982 0.5621 0.6262 0.6837 0.7279 0.7555 0.7619 0.7435 0.7029 0.6419 0.5663 0.4831 0.4000 0.3209 0.2507 0.1937 11 0.3399 0.3085 0.2840 0.2606 0.2364 0.2085 0.1778 0.1547 0.1469 0.1523 0.1668 0.1886 0.2109 0.2308 0.2455 0.2572 0.2612 0.2582 0.2671 0.2918 0.3283 0.3736 0.4244 0.4812 0.5381 0.5945 0.6468 0.6867 0.7121 0.7177 0.7013 0.6643 0.6079 0.5385 0.4607 0.3831 0.3088 0.2434 0.1892 12 0.3280 0.2890 0.2620 0.2399 0.2188 0.1962 0.1725 0.1562 0.1535 0.1638 0.1835 0.2092 0.2378 0.2637 0.2843 0.2998 0.3047 0.3002 0.3031 0.3178 0.3414 0.3699 0.4031 0.4413 0.4815 0.5219 0.5606 0.5907 0.6092 0.6127 0.5986 0.5667 0.5197 0.4599 0.3965 0.3308 0.2668 0.2129 0.1658 13 0.3208 0.2771 0.2481 0.2267 0.2080 0.1886 0.1697 0.1580 0.1595 0.1731 0.1965 0.2266 0.2595 0.2899 0.3139 0.3324 0.3385 0.3322 0.3312 0.3393 0.3533 0.3705 0.3921 0.4170 0.4452 0.4756 0.5041 0.5270 0.5412 0.5429 0.5296 0.5018 0.4601 0.4091 0.3534 0.2960 0.2405 0.1930 0.1516 14 0.3195 0.2740 0.2450 0.2236 0.2055 0.1868 0.1691 0.1588 0.1612 0.1758 0.2001 0.2305 0.2646 0.2960 0.3209 0.3402 0.3465 0.3402 0.3377 0.3439 0.3555 0.3701 0.3880 0.4097 0.4350 0.4614 0.4884 0.5093 0.5220 0.5228 0.5100 0.4829 0.4434 0.3937 0.3407 0.2857 0.2322 0.1866 0.1469 15 0.3101 0.2573 0.2256 0.2052 0.1898 0.1760 0.1643 0.1602 0.1679 0.1874 0.2168 0.2529 0.2926 0.3296 0.3598 0.3824 0.3897 0.3816 0.3740 0.3716 0.3711 0.3710 0.3732 0.3787 0.3882 0.4009 0.4150 0.4270 0.4330 0.4317 0.4196 0.3976 0.3660 0.3265 0.2832 0.2395 0.1969 0.1591 0.1274 16 0.2995 0.2395 0.2052 0.1858 0.1732 0.1644 0.1597 0.1628 0.1763 0.2010 0.2367 0.2783 0.3244 0.3675 0.4029 0.4291 0.4380 0.4278 0.4143 0.4024 0.3880 0.3721 0.3569 0.3443 0.3366 0.3335 0.3339 0.3353 0.3345 0.3303 0.3190 0.3019 0.2783 0.2499 0.2187 0.1869 0.1562 0.1286 0.1049 17 0.2926 0.2272 0.1917 0.1729 0.1623 0.1568 0.1564 0.1641 0.1820 0.2100 0.2485 0.2949 0.3448 0.3918 0.4313 0.4597 0.4694 0.4576 0.4407 0.4218 0.3989 0.3733 0.3464 0.3220 0.3025 0.2894 0.2811 0.2756 0.2701 0.2639 0.2534 0.2390 0.2209 0.1989 0.1761 0.1524 0.1286 0.1084 0.0901 18 0.2852 0.2131 0.1752 0.1571 0.1489 0.1476 0.1532 0.1667 0.1894 0.2225 0.2658 0.3168 0.3720 0.4244 0.4679 0.4999 0.5107 0.4969 0.4749 0.4479 0.4138 0.3743 0.3326 0.2926 0.2595 0.2324 0.2129 0.1984 0.1870 0.1778 0.1681 0.1580 0.1464 0.1342 0.1212 0.1078 0.0941 0.0819 0.0709 19 0.2827 0.2069 0.1672 0.1488 0.1419 0.1428 0.1513 0.1676 0.1929 0.2284 0.2736 0.3272 0.3849 0.4396 0.4848 0.5181 0.5292 0.5149 0.4899 0.4587 0.4202 0.3736 0.3257 0.2784 0.2391 0.2059 0.1808 0.1624 0.1483 0.1378 0.1287 0.1203 0.1122 0.1039 0.0956 0.0867 0.0780 0.0697 0.0619 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 19 SOLUTIONS AND 39 WAVELENGTHES SOLN. R E S I D U A L S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 0.0020 0.0020 0.0019 0.0020 0.0019 0.0022 0.0018 0.0018 0.0018 0.0018 0.0019 0.0019 0.0017 0.0017 0.0016 0.0014 0.0012 0.0012 0.0012 0.0006 0.0007 0.0006 0.0006 0.0004 0.0003 0.0007 0.0010 0.0009 0.0012 0.0018 0.0011 0.0023 0.0014 0.0016 0.0012 0.0011 0.0010 0.0002 0.0006 2 -0.0015 -0.0015 -0.0014 -0.0014 -0.0013 -0.0015 -0.0012 -0.0011 -0.0010 -0.0011 -0.0011 -0.0012 -0.0012 -0.0012 -0.0013 -0.0011 -0.0011 -0.0010 -0.0009 -0.0008 -0.0012 -0.0007 -0.0009 -0.0008 -0.0007 -0.0009 -0.0011 -0.0011 -0.0013 -0.0016 -0.0011 -0.0018 -0.0010 -0.0012 -0.0010 -0.0010 -0.0007 -0.0002 -0.0007 3 -0.0015 -0.0015 -0.0015 -0.0016 -0.0015 -0.0016 -0.0014 -0.0018 -0.0019 -0.0016 -0.0016 -0.0014 -0.0012 -0.0011 -0.0010 -0.0009 -0.0006 -0.0005 -0.0009 -0.0001 0.0005 -0.0002 0.0001 0.0004 0.0003 -0.0001 -0.0004 -0.0003 -0.0004 -0.0010 -0.0006 -0.0017 -0.0012 -0.0012 -0.0009 -0.0006 -0.0007 -0.0003 -0.0001 4 0.0014 0.0013 0.0011 0.0013 0.0012 0.0012 0.0009 0.0012 0.0013 0.0009 0.0008 0.0008 0.0007 0.0007 0.0006 0.0008 0.0005 0.0004 0.0004 0.0005 0.0006 0.0005 0.0007 0.0006 0.0008 0.0008 0.0011 0.0012 0.0012 0.0013 0.0008 0.0016 0.0011 0.0008 0.0013 0.0008 0.0006 0.0007 0.0003 5 -0.0005 -0.0005 -0.0003 -0.0004 -0.0003 -0.0006 -0.0004 -0.0005 -0.0006 -0.0006 -0.0006 -0.0005 -0.0005 -0.0005 -0.0004 -0.0004 -0.0004 -0.0002 0.0001 -0.0003 -0.0009 -0.0002 -0.0005 -0.0007 -0.0010 -0.0005 -0.0004 -0.0008 -0.0005 -0.0004 -0.0006 0.0001 -0.0005 0.0002 -0.0008 -0.0005 -0.0002 -0.0008 -0.0003 6 0.0001 0.0004 0.0004 0.0005 0.0004 0.0011 0.0007 0.0006 0.0005 0.0008 0.0008 0.0006 0.0007 0.0006 0.0006 0.0003 0.0005 0.0004 0.0002 0.0000 0.0004 0.0000 -0.0001 0.0001 0.0000 0.0000 -0.0007 -0.0005 -0.0005 -0.0004 0.0001 -0.0008 0.0001 -0.0002 0.0002 0.0004 0.0001 0.0002 0.0004 7 0.0001 0.0000 -0.0003 -0.0003 -0.0002 -0.0004 -0.0001 0.0003 0.0008 0.0008 0.0012 0.0008 0.0008 0.0008 0.0005 0.0005 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0004 0.0000 0.0004 0.0007 0.0000 0.0003 0.0005 -0.0003 0.0003 -0.0002 0.0000 0.0000 0.0003 0.0003 0.0000 8 -0.0006 -0.0006 -0.0007 -0.0008 -0.0008 -0.0010 -0.0011 -0.0010 -0.0012 -0.0013 -0.0013 -0.0011 -0.0012 -0.0012 -0.0011 -0.0009 -0.0010 -0.0008 -0.0008 -0.0005 -0.0004 -0.0005 -0.0003 -0.0005 -0.0003 -0.0002 0.0001 -0.0005 0.0000 -0.0001 -0.0006 0.0003 -0.0005 -0.0004 -0.0001 -0.0005 -0.0010 -0.0004 -0.0010 9 0.0006 0.0007 0.0012 0.0013 0.0013 0.0011 0.0010 0.0003 0.0000 -0.0005 -0.0009 -0.0006 -0.0006 -0.0006 -0.0002 -0.0001 0.0002 0.0002 0.0005 0.0007 0.0002 0.0007 0.0006 0.0010 0.0001 0.0007 0.0002 0.0004 0.0007 0.0003 0.0000 0.0008 0.0002 0.0011 0.0001 0.0004 0.0009 -0.0001 0.0012 10 0.0005 0.0004 0.0005 0.0006 0.0005 0.0009 0.0006 0.0007 0.0006 0.0008 0.0006 0.0012 0.0013 0.0015 0.0015 0.0015 0.0017 0.0018 0.0018 0.0012 0.0018 0.0014 0.0011 0.0007 0.0012 0.0003 0.0006 0.0004 0.0002 0.0002 0.0007 0.0002 0.0006 0.0006 0.0010 0.0009 0.0007 0.0015 0.0009 11 -0.0006 -0.0007 -0.0012 -0.0014 -0.0013 -0.0013 -0.0010 -0.0005 -0.0003 0.0000 0.0005 -0.0007 -0.0007 -0.0009 -0.0012 -0.0013 -0.0018 -0.0019 -0.0022 -0.0021 -0.0021 -0.0025 -0.0022 -0.0022 -0.0019 -0.0017 -0.0019 -0.0017 -0.0020 -0.0016 -0.0015 -0.0021 -0.0017 -0.0026 -0.0017 -0.0018 -0.0021 -0.0017 -0.0021 12 0.0001 0.0004 0.0004 0.0003 0.0004 0.0001 0.0000 0.0000 0.0001 0.0000 0.0002 0.0002 0.0001 0.0000 -0.0005 -0.0005 -0.0004 -0.0006 -0.0005 -0.0001 -0.0002 0.0005 0.0011 0.0015 0.0017 0.0025 0.0026 0.0028 0.0031 0.0032 0.0028 0.0030 0.0026 0.0030 0.0019 0.0017 0.0020 0.0009 0.0010 13 0.0000 -0.0003 -0.0001 -0.0001 -0.0002 -0.0001 -0.0002 -0.0001 -0.0002 -0.0002 -0.0001 -0.0003 -0.0004 -0.0004 -0.0003 -0.0004 -0.0004 -0.0002 -0.0003 -0.0002 -0.0003 0.0000 -0.0003 0.0001 0.0000 -0.0007 -0.0002 -0.0001 -0.0004 -0.0004 -0.0004 -0.0005 0.0001 -0.0004 -0.0004 -0.0002 -0.0002 -0.0005 -0.0002 14 -0.0008 -0.0010 -0.0012 -0.0010 -0.0010 -0.0006 -0.0005 -0.0003 -0.0002 -0.0002 0.0002 0.0008 0.0010 0.0012 0.0016 0.0016 0.0016 0.0016 0.0016 0.0015 0.0010 0.0005 0.0002 -0.0002 -0.0011 -0.0009 -0.0019 -0.0020 -0.0023 -0.0020 -0.0022 -0.0018 -0.0017 -0.0011 -0.0013 -0.0009 -0.0004 -0.0004 -0.0001 15 -0.0001 0.0003 0.0005 0.0006 0.0005 0.0004 0.0004 0.0004 0.0003 0.0000 -0.0001 -0.0001 -0.0001 -0.0001 0.0000 0.0000 0.0002 0.0001 0.0003 0.0002 0.0001 0.0002 0.0001 0.0000 -0.0001 -0.0002 -0.0001 -0.0003 0.0000 -0.0002 0.0000 -0.0002 -0.0007 -0.0007 0.0001 -0.0002 -0.0005 0.0004 0.0000 16 0.0007 0.0006 0.0009 0.0008 0.0008 0.0007 0.0005 0.0001 0.0001 0.0000 -0.0009 -0.0007 -0.0009 -0.0010 -0.0009 -0.0009 -0.0009 -0.0009 -0.0007 -0.0010 -0.0002 0.0001 0.0002 0.0002 0.0007 0.0008 0.0013 0.0014 0.0016 0.0013 0.0016 0.0014 0.0012 0.0007 0.0011 0.0009 0.0002 0.0006 0.0004 17 0.0011 0.0009 0.0006 0.0004 0.0004 0.0004 0.0006 0.0004 0.0001 0.0005 0.0005 0.0001 0.0002 0.0003 -0.0002 0.0002 0.0002 0.0002 -0.0001 0.0000 0.0003 -0.0005 -0.0003 -0.0006 0.0001 -0.0003 -0.0004 -0.0004 -0.0003 -0.0005 -0.0004 -0.0002 -0.0003 0.0002 0.0000 -0.0001 0.0002 -0.0001 0.0000 18 0.0001 -0.0002 -0.0006 -0.0008 -0.0007 -0.0005 -0.0004 -0.0002 0.0001 0.0001 0.0002 0.0004 0.0005 0.0005 0.0005 0.0004 0.0003 0.0004 0.0000 -0.0001 -0.0001 -0.0005 -0.0004 -0.0006 -0.0008 -0.0008 -0.0011 -0.0011 -0.0012 -0.0012 -0.0011 -0.0011 -0.0008 -0.0009 -0.0008 -0.0008 -0.0004 -0.0004 -0.0003 19 -0.0011 -0.0007 -0.0003 0.0000 0.0000 -0.0002 -0.0003 -0.0002 -0.0002 -0.0004 -0.0001 -0.0001 -0.0002 -0.0003 -0.0001 -0.0002 -0.0001 -0.0003 0.0001 0.0004 -0.0001 0.0006 0.0004 0.0008 0.0004 0.0006 0.0008 0.0008 0.0007 0.0010 0.0007 0.0007 0.0006 0.0006 0.0003 0.0004 0.0003 0.0001 0.0001 ***************************************************************************************************************************** STATISTICAL ANALYSIS OF RESIDUALS - - - EACH SPECTRUM HAS 34 DEGREES OF FREEDOM SOLN. ARITH. MEAN MEAN DEVIAT. STAND. DEV. VARIANCE SKEWNESS CURTOSIS ERROR SQ.SUM RFACTOR 1 1.34399D-03 1.34399D-03 1.56039D-03 2.43482D-06 1.10099D+00 1.27366D+00 8.27840D-05 3.13958D-03 2 -1.09735D-03 1.09735D-03 1.21670D-03 1.48036D-06 -1.01642D+00 1.07898D+00 5.03323D-05 2.43179D-03 3 -8.64509D-04 9.32158D-04 1.16696D-03 1.36180D-06 -1.22272D+00 1.60593D+00 4.63011D-05 2.32048D-03 4 8.91714D-04 8.91714D-04 1.01552D-03 1.03127D-06 1.08934D+00 1.27147D+00 3.50633D-05 2.00512D-03 5 -4.52795D-04 4.74259D-04 5.49368D-04 3.01805D-07 -1.12593D+00 1.39720D+00 1.02614D-05 1.08808D-03 6 2.31044D-04 3.97136D-04 5.11972D-04 2.62116D-07 8.06608D-01 1.88681D+00 8.91193D-06 1.03432D-03 7 2.13457D-04 3.18706D-04 4.61479D-04 2.12963D-07 1.48323D+00 2.84187D+00 7.24073D-06 9.55334D-04 8 -6.60631D-04 6.83752D-04 8.33740D-04 6.95122D-07 -1.18908D+00 1.52186D+00 2.36341D-05 1.75966D-03 9 3.83954D-04 5.66093D-04 7.32018D-04 5.35851D-07 1.07541D+00 1.84799D+00 1.82189D-05 1.58025D-03 10 8.96942D-04 8.96942D-04 1.08440D-03 1.17593D-06 1.22724D+00 1.64879D+00 3.99817D-05 2.38718D-03 11 -1.47695D-03 1.50377D-03 1.74882D-03 3.05837D-06 -1.09203D+00 1.25230D+00 1.03985D-04 4.00156D-03 12 9.61370D-04 1.10535D-03 1.66775D-03 2.78138D-06 1.54763D+00 2.56644D+00 9.45670D-05 4.20241D-03 13 -2.42246D-04 2.50932D-04 3.15817D-04 9.97402D-08 -1.27744D+00 1.82093D+00 3.39117D-06 8.44380D-04 14 -3.26635D-04 1.06903D-03 1.32420D-03 1.75352D-06 -4.97758D-01 1.64728D+00 5.96196D-05 3.60283D-03 15 3.27956D-05 2.22147D-04 3.14137D-04 9.86819D-08 3.29771D-02 2.60189D+00 3.35519D-06 9.17565D-04 16 3.08853D-04 7.70237D-04 9.37229D-04 8.78398D-07 6.93479D-01 1.53535D+00 2.98655D-05 2.91921D-03 17 8.58148D-05 3.18684D-04 4.21619D-04 1.77763D-07 9.54360D-01 2.84261D+00 6.04394D-06 1.35356D-03 18 -3.67581D-04 5.52007D-04 6.93312D-04 4.80682D-07 -1.16320D+00 1.78324D+00 1.63432D-05 2.26896D-03 19 1.38768D-04 3.92289D-04 5.14946D-04 2.65169D-07 6.19492D-01 2.10436D+00 9.01575D-06 1.68876D-03 ***************************************************************************************************************************** 741 1.71365D-17 7.25608D-04 1.13695D-03 1.29266D-06 1.56568D-01 2.29773D+00 6.48915D-04 2.30074D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 0.0000E-01 0.0000E-01 1.9054E-05 0.0000E-01 SOLN. 2 0.0000E-01 0.0000E-01 1.7107E-05 0.0000E-01 SOLN. 3 0.0000E-01 0.0000E-01 1.2401E-05 0.0000E-01 SOLN. 4 0.0000E-01 0.0000E-01 4.9239E-06 0.0000E-01 SOLN. 5 0.0000E-01 0.0000E-01 1.3104E-06 0.0000E-01 SOLN. 6 0.0000E-01 0.0000E-01 3.4714E-07 0.0000E-01 SOLN. 7 0.0000E-01 0.0000E-01 6.5521E-08 0.0000E-01 SOLN. 8 0.0000E-01 0.0000E-01 9.7725E-09 0.0000E-01 SOLN. 9 0.0000E-01 0.0000E-01 5.2899E-10 0.0000E-01 SOLN. 10 0.0000E-01 0.0000E-01 1.6187E-11 0.0000E-01 SOLN. 11 0.0000E-01 0.0000E-01 1.6537E-13 0.0000E-01 SOLN. 12 0.0000E-01 0.0000E-01 2.1939E-15 0.0000E-01 SOLN. 13 0.0000E-01 0.0000E-01 2.1561E-16 0.0000E-01 SOLN. 14 0.0000E-01 0.0000E-01 1.1303E-16 0.0000E-01 SOLN. 15 0.0000E-01 0.0000E-01 8.1236E-18 0.0000E-01 SOLN. 16 0.0000E-01 0.0000E-01 3.1914E-19 0.0000E-01 SOLN. 17 0.0000E-01 0.0000E-01 1.8832E-20 0.0000E-01 SOLN. 18 0.0000E-01 0.0000E-01 2.6630E-23 0.0000E-01 SOLN. 19 0.0000E-01 0.0000E-01 8.5914E-31 0.0000E-01 NSPECIES 1 2 3 4 5 SOLN. 1 1.2768E-05 1.7733E-07 2.8690E-10 3.9423E-15 7.4924E-21 SOLN. 2 1.4633E-05 2.5940E-07 5.3570E-10 9.3961E-15 2.2794E-20 SOLN. 3 1.8994E-05 6.0291E-07 2.2295E-09 7.0021E-14 3.0416E-19 SOLN. 4 2.4516E-05 2.5298E-06 3.0412E-08 3.1051E-12 4.3847E-17 SOLN. 5 2.2415E-05 7.9466E-06 3.2819E-07 1.1512E-10 5.5850E-15 SOLN. 6 1.5583E-05 1.4497E-05 1.5712E-06 1.4463E-09 1.8413E-13 SOLN. 7 7.7183E-06 1.8844E-05 5.3594E-06 1.2946E-08 4.3253E-12 SOLN. 8 2.8389E-06 1.7092E-05 1.1988E-05 7.1412E-08 5.8835E-11 SOLN. 9 4.9385E-07 9.5552E-06 2.1537E-05 4.1230E-07 1.0916E-09 SOLN. 10 5.1916E-08 3.4510E-06 2.6723E-05 1.7576E-06 1.5988E-08 SOLN. 11 2.3583E-09 6.9701E-07 2.3999E-05 7.0181E-06 2.8385E-07 SOLN. 12 1.1178E-10 1.1803E-07 1.4520E-05 1.5170E-05 2.1921E-06 SOLN. 13 2.0456E-11 4.0221E-08 9.2131E-06 1.7924E-05 4.8228E-06 SOLN. 14 1.2657E-11 2.9375E-08 7.9419E-06 1.8237E-05 5.7919E-06 SOLN. 15 1.7374E-12 7.7008E-09 3.9763E-06 1.7439E-05 1.0577E-05 SOLN. 16 1.4359E-13 1.3390E-09 1.4545E-06 1.3420E-05 1.7124E-05 SOLN. 17 1.5705E-14 2.7144E-10 5.4654E-07 9.3466E-06 2.2107E-05 SOLN. 18 8.7000E-17 5.8906E-12 4.6463E-08 3.1127E-06 2.8841E-05 SOLN. 19 9.0199E-23 1.9627E-16 4.9750E-11 1.0711E-07 3.1893E-05 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES Bkp(1)H(1) HEADING 2#REFERS TO THE SPECIES Bkp(1)H(2) HEADING 3#REFERS TO THE SPECIES Bkp(1)H(3) HEADING 4#REFERS TO THE SPECIES Bkp(1)H(4) HEADING 5#REFERS TO THE SPECIES Bkp(1)H(5) HEADING 6#REFERS TO THE SPECIES Bkp WAVELENGTH 1 2 3 4 5 6 243.00 1.8219D+04 1.3106D+04 1.0733D+04 9.9830D+03 8.7976D+03 2.4825D+04 246.00 1.8266D+04 1.2456D+04 9.8683D+03 8.6086D+03 6.4365D+03 2.4051D+04 249.00 1.7704D+04 1.1719D+04 9.1195D+03 7.7253D+03 5.2060D+03 2.2533D+04 252.00 1.6416D+04 1.0770D+04 8.3646D+03 7.0742D+03 4.6422D+03 2.0077D+04 255.00 1.4578D+04 9.6450D+03 7.5631D+03 6.4988D+03 4.4256D+03 1.6944D+04 258.00 1.2325D+04 8.2748D+03 6.6132D+03 5.9030D+03 4.4511D+03 1.3554D+04 261.00 9.8938D+03 6.8154D+03 5.5588D+03 5.3138D+03 4.7159D+03 1.0592D+04 264.00 7.9424D+03 5.6798D+03 4.7512D+03 4.9473D+03 5.2311D+03 8.3763D+03 267.00 6.7251D+03 5.1596D+03 4.4336D+03 4.9734D+03 6.0256D+03 6.9986D+03 270.00 6.1782D+03 5.1579D+03 4.5392D+03 5.3832D+03 7.1327D+03 6.3225D+03 273.00 6.0778D+03 5.4837D+03 4.9234D+03 6.1143D+03 8.5564D+03 6.1343D+03 276.00 6.2584D+03 5.9454D+03 5.4749D+03 7.0416D+03 1.0229D+04 6.3366D+03 279.00 6.6515D+03 6.5011D+03 6.0651D+03 8.0874D+03 1.2035D+04 6.8706D+03 282.00 7.2056D+03 7.0273D+03 6.5608D+03 9.0622D+03 1.3745D+04 7.7317D+03 285.00 7.9242D+03 7.4672D+03 6.9027D+03 9.8537D+03 1.5166D+04 8.9112D+03 288.00 8.8219D+03 7.8876D+03 7.1836D+03 1.0455D+04 1.6205D+04 1.0435D+04 291.00 9.8575D+03 8.2168D+03 7.2525D+03 1.0662D+04 1.6553D+04 1.2281D+04 294.00 1.1035D+04 8.4652D+03 7.1793D+03 1.0485D+04 1.6100D+04 1.4343D+04 297.00 1.2272D+04 9.0414D+03 7.5391D+03 1.0443D+04 1.5328D+04 1.6389D+04 300.00 1.3565D+04 1.0069D+04 8.4907D+03 1.0666D+04 1.4359D+04 1.8356D+04 303.00 1.4895D+04 1.1501D+04 9.8650D+03 1.1064D+04 1.3135D+04 2.0029D+04 306.00 1.6215D+04 1.3096D+04 1.1567D+04 1.1551D+04 1.1695D+04 2.1047D+04 309.00 1.7434D+04 1.4889D+04 1.3483D+04 1.2151D+04 1.0184D+04 2.1356D+04 312.00 1.8720D+04 1.6863D+04 1.5602D+04 1.2865D+04 8.7120D+03 2.1039D+04 315.00 2.0069D+04 1.8830D+04 1.7702D+04 1.3686D+04 7.4640D+03 2.0267D+04 318.00 2.1478D+04 2.0770D+04 1.9757D+04 1.4568D+04 6.4281D+03 1.9127D+04 321.00 2.2796D+04 2.2485D+04 2.1640D+04 1.5426D+04 5.6435D+03 1.7715D+04 324.00 2.3721D+04 2.3762D+04 2.3075D+04 1.6121D+04 5.0632D+03 1.6104D+04 327.00 2.4057D+04 2.4459D+04 2.3983D+04 1.6549D+04 4.6167D+03 1.4401D+04 330.00 2.3725D+04 2.4432D+04 2.4221D+04 1.6605D+04 4.2948D+03 1.2683D+04 333.00 2.2636D+04 2.3620D+04 2.3682D+04 1.6221D+04 4.0006D+03 1.1098D+04 336.00 2.0870D+04 2.2089D+04 2.2402D+04 1.5400D+04 3.7400D+03 9.7414D+03 339.00 1.8597D+04 1.9963D+04 2.0498D+04 1.4154D+04 3.4874D+03 8.7181D+03 342.00 1.5973D+04 1.7419D+04 1.8103D+04 1.2589D+04 3.2327D+03 7.9667D+03 345.00 1.3283D+04 1.4696D+04 1.5471D+04 1.0909D+04 2.9706D+03 7.3919D+03 348.00 1.0685D+04 1.2011D+04 1.2827D+04 9.1556D+03 2.7007D+03 6.9390D+03 351.00 8.3379D+03 9.5020D+03 1.0299D+04 7.4374D+03 2.4283D+03 6.5217D+03 354.00 6.3492D+03 7.3450D+03 8.0812D+03 5.9860D+03 2.1668D+03 6.1599D+03 357.00 4.8081D+03 5.6428D+03 6.2328D+03 4.7119D+03 1.9286D+03 5.7405D+03 1Titrace Dominika Burkonova STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 3 4 5 6 243.00 3.9559D+01 4.8522D+01 3.0400D+01 3.7058D+01 2.3642D+01 5.5418D+01 246.00 3.8897D+01 4.7709D+01 2.9890D+01 3.6437D+01 2.3246D+01 5.4490D+01 249.00 4.0654D+01 4.9865D+01 3.1241D+01 3.8084D+01 2.4297D+01 5.6952D+01 252.00 4.2684D+01 5.2355D+01 3.2801D+01 3.9985D+01 2.5510D+01 5.9796D+01 255.00 4.0751D+01 4.9984D+01 3.1316D+01 3.8175D+01 2.4355D+01 5.7088D+01 258.00 4.3694D+01 5.3593D+01 3.3577D+01 4.0931D+01 2.6113D+01 6.1210D+01 261.00 3.5953D+01 4.4098D+01 2.7628D+01 3.3679D+01 2.1487D+01 5.0366D+01 264.00 3.4767D+01 4.2644D+01 2.6717D+01 3.2569D+01 2.0778D+01 4.8705D+01 267.00 3.6238D+01 4.4448D+01 2.7847D+01 3.3947D+01 2.1657D+01 5.0766D+01 270.00 3.5207D+01 4.3183D+01 2.7055D+01 3.2981D+01 2.1041D+01 4.9321D+01 273.00 3.8288D+01 4.6963D+01 2.9423D+01 3.5867D+01 2.2883D+01 5.3637D+01 276.00 3.7600D+01 4.6118D+01 2.8893D+01 3.5222D+01 2.2471D+01 5.2673D+01 279.00 3.7324D+01 4.5780D+01 2.8682D+01 3.4964D+01 2.2307D+01 5.2287D+01 282.00 3.8577D+01 4.7317D+01 2.9645D+01 3.6138D+01 2.3055D+01 5.4042D+01 285.00 3.9048D+01 4.7895D+01 3.0007D+01 3.6579D+01 2.3337D+01 5.4702D+01 288.00 3.7485D+01 4.5978D+01 2.8806D+01 3.5115D+01 2.2403D+01 5.2513D+01 291.00 3.8935D+01 4.7756D+01 2.9920D+01 3.6473D+01 2.3269D+01 5.4543D+01 294.00 3.8154D+01 4.6799D+01 2.9320D+01 3.5742D+01 2.2803D+01 5.3450D+01 297.00 3.9476D+01 4.8419D+01 3.0335D+01 3.6980D+01 2.3592D+01 5.5301D+01 300.00 3.3618D+01 4.1235D+01 2.5834D+01 3.1492D+01 2.0092D+01 4.7095D+01 303.00 3.5306D+01 4.3304D+01 2.7131D+01 3.3073D+01 2.1100D+01 4.9459D+01 306.00 3.4011D+01 4.1717D+01 2.6136D+01 3.1861D+01 2.0327D+01 4.7646D+01 309.00 3.2020D+01 3.9274D+01 2.4606D+01 2.9995D+01 1.9137D+01 4.4857D+01 312.00 3.4879D+01 4.2781D+01 2.6803D+01 3.2673D+01 2.0845D+01 4.8861D+01 315.00 3.6208D+01 4.4412D+01 2.7824D+01 3.3919D+01 2.1640D+01 5.0724D+01 318.00 3.8785D+01 4.7572D+01 2.9804D+01 3.6332D+01 2.3179D+01 5.4333D+01 321.00 4.7822D+01 5.8656D+01 3.6749D+01 4.4798D+01 2.8580D+01 6.6993D+01 324.00 4.9642D+01 6.0889D+01 3.8147D+01 4.6503D+01 2.9668D+01 6.9543D+01 327.00 5.3422D+01 6.5525D+01 4.1052D+01 5.0044D+01 3.1927D+01 7.4838D+01 330.00 5.4711D+01 6.7106D+01 4.2043D+01 5.1252D+01 3.2698D+01 7.6644D+01 333.00 4.9704D+01 6.0965D+01 3.8195D+01 4.6561D+01 2.9705D+01 6.9630D+01 336.00 6.0329D+01 7.3997D+01 4.6360D+01 5.6514D+01 3.6055D+01 8.4514D+01 339.00 4.6974D+01 5.7617D+01 3.6098D+01 4.4004D+01 2.8074D+01 6.5806D+01 342.00 5.2499D+01 6.4393D+01 4.0343D+01 4.9179D+01 3.1376D+01 7.3545D+01 345.00 4.1047D+01 5.0347D+01 3.1543D+01 3.8452D+01 2.4532D+01 5.7503D+01 348.00 3.7094D+01 4.5497D+01 2.8505D+01 3.4748D+01 2.2169D+01 5.1964D+01 351.00 3.7456D+01 4.5942D+01 2.8783D+01 3.5087D+01 2.2385D+01 5.2472D+01 354.00 2.9155D+01 3.5761D+01 2.2405D+01 2.7312D+01 1.7425D+01 4.0843D+01 357.00 3.2187D+01 3.9479D+01 2.4734D+01 3.0152D+01 1.9236D+01 4.5090D+01 1Titrace Dominika Burkonova 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 Bkp CHARACTER 1 IS USED TO REPRESENT THE SPECIES Bkp(1)H(1) CHARACTER 2 IS USED TO REPRESENT THE SPECIES Bkp(1)H(2) CHARACTER 3 IS USED TO REPRESENT THE SPECIES Bkp(1)H(3) CHARACTER 4 IS USED TO REPRESENT THE SPECIES Bkp(1)H(4) CHARACTER 5 IS USED TO REPRESENT THE SPECIES Bkp(1)H(5) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 243.00 * 1 L S * 1.9737D-03 246.00 * 1 L S * 2.0006D-03 249.00 * 1 L S * 1.9256D-03 252.00 * 1 L S * 1.9985D-03 255.00 * 1 L S * 1.9155D-03 258.00 * +1 L + + + + + + + + * 2.1660D-03 261.00 * 1 L S * 1.7892D-03 264.00 * 1 L S * 1.8437D-03 267.00 * 1 L S * 1.8397D-03 270.00 * 1 L S * 1.8204D-03 273.00 * 1 L S * 1.8512D-03 276.00 * 1 L S * 1.8604D-03 279.00 * 1 L S * 1.6929D-03 282.00 * 1 L S * 1.6571D-03 285.00 * 1 L S * 1.6259D-03 288.00 * 1 + L + S + + + + + + + * 1.4188D-03 291.00 * 1 L S * 1.2475D-03 294.00 * 1 L S * 1.1842D-03 297.00 * 1 L S * 1.2252D-03 300.00 * 1 L S * 6.4288D-04 303.00 * 1 L S * 6.9120D-04 306.00 * 1 L S * 6.0313D-04 309.00 * 1 L S * 5.8668D-04 312.00 * 1 L S * 3.8374D-04 315.00 * 1 L S * 3.4039D-04 318.00 * + + L + + S + + + + + * 7.0766D-04 321.00 * 1 L S * 1.0069D-03 324.00 * * ET * 9.2244D-04 327.00 * L 1 S * 1.1531D-03 330.00 * L 1 S * 1.7762D-03 333.00 * L 1 ET * 1.1366D-03 336.00 * L 1 S * 2.2916D-03 339.00 * L 1 S * 1.3939D-03 342.00 * L 1 S * 1.6089D-03 345.00 * L 1 S * 1.1972D-03 348.00 * L+ S+ + + + + + + + * 1.1363D-03 351.00 * 1 L ET * 9.8861D-04 354.00 * 1 L S * 1.9408D-04 357.00 * 1 L S * 6.1775D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 1.5604D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 66.814 0.000 32.858 0.328 0.000 0.000 0.000 246.000 0.000 0.000 66.060 0.000 33.621 0.318 0.000 0.000 0.000 249.000 0.000 0.000 65.302 0.000 34.381 0.316 0.000 0.000 0.000 252.000 0.000 0.000 64.394 0.000 35.284 0.321 0.000 0.000 0.000 255.000 0.000 0.000 63.217 0.000 36.447 0.335 0.000 0.000 0.000 258.000 0.000 0.000 61.917 0.000 37.730 0.352 0.000 0.000 0.000 261.000 0.000 0.000 61.277 0.000 38.356 0.367 0.000 0.000 0.000 264.000 0.000 0.000 60.912 0.000 38.703 0.384 0.001 0.000 0.000 267.000 0.000 0.000 60.577 0.000 39.007 0.416 0.001 0.000 0.000 270.000 0.000 0.000 60.153 0.000 39.389 0.457 0.001 0.000 0.000 273.000 0.000 0.000 59.799 0.000 39.703 0.497 0.001 0.000 0.000 276.000 0.000 0.000 59.860 0.000 39.617 0.523 0.001 0.000 0.000 279.000 0.000 0.000 60.330 0.000 39.138 0.531 0.001 0.000 0.000 282.000 0.000 0.000 61.238 0.000 38.243 0.518 0.001 0.000 0.000 285.000 0.000 0.000 62.356 0.000 37.157 0.486 0.001 0.000 0.000 288.000 0.000 0.000 63.551 0.000 36.001 0.447 0.001 0.000 0.000 291.000 0.000 0.000 64.763 0.000 34.833 0.403 0.001 0.000 0.000 294.000 0.000 0.000 65.744 0.000 33.894 0.361 0.000 0.000 0.000 297.000 0.000 0.000 66.361 0.000 33.298 0.341 0.000 0.000 0.000 300.000 0.000 0.000 66.652 0.000 33.007 0.340 0.000 0.000 0.000 303.000 0.000 0.000 66.503 0.000 33.141 0.355 0.000 0.000 0.000 306.000 0.000 0.000 65.700 0.000 33.919 0.380 0.001 0.000 0.000 309.000 0.000 0.000 64.370 0.000 35.212 0.418 0.001 0.000 0.000 312.000 0.000 0.000 62.356 0.000 37.178 0.465 0.001 0.000 0.000 315.000 0.000 0.000 59.801 0.000 39.681 0.517 0.001 0.000 0.000 318.000 0.000 0.000 56.735 0.000 42.691 0.573 0.001 0.000 0.000 321.000 0.000 0.000 53.358 0.000 46.011 0.630 0.001 0.000 0.000 324.000 0.000 0.000 49.981 0.000 49.332 0.686 0.001 0.000 0.000 327.000 0.000 0.000 46.833 0.000 52.426 0.740 0.001 0.000 0.000 330.000 0.000 0.000 44.026 0.000 55.184 0.789 0.001 0.000 0.000 333.000 0.000 0.000 41.900 0.000 57.268 0.830 0.001 0.000 0.000 336.000 0.000 0.000 40.704 0.000 58.435 0.859 0.001 0.000 0.000 339.000 0.000 0.000 40.804 0.000 58.325 0.870 0.001 0.000 0.000 342.000 0.000 0.000 42.303 0.000 56.835 0.861 0.001 0.000 0.000 345.000 0.000 0.000 44.990 0.000 54.176 0.832 0.001 0.000 0.000 348.000 0.000 0.000 48.829 0.000 50.383 0.787 0.001 0.000 0.000 351.000 0.000 0.000 53.467 0.000 45.806 0.725 0.001 0.000 0.000 354.000 0.000 0.000 58.761 0.000 40.586 0.652 0.001 0.000 0.000 357.000 0.000 0.000 63.677 0.000 35.739 0.583 0.001 0.000 0.000 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 243.00 * 1 L TE *-1.4840D-03 246.00 * 1 L S *-1.4622D-03 249.00 * 1 L S *-1.3727D-03 252.00 * 1 L S *-1.3936D-03 255.00 * 1 L S *-1.3437D-03 258.00 * + 1 L + + + + + + + + *-1.5374D-03 261.00 * 1 L S *-1.2452D-03 264.00 * 1 L S *-1.0815D-03 267.00 * 1L S *-9.9270D-04 270.00 * 1L S *-1.1166D-03 273.00 * 1L S *-1.0748D-03 276.00 * 1L S *-1.2348D-03 279.00 * 1L S *-1.1593D-03 282.00 * 1 L S *-1.2039D-03 285.00 * 1 L S *-1.2524D-03 288.00 * 1+ L + S + + + + + + + *-1.1395D-03 291.00 * 1 L S *-1.0700D-03 294.00 * 1 L TE *-1.0499D-03 297.00 * 1 L S *-8.5874D-04 300.00 * 1 L S *-7.9489D-04 303.00 * 1 L S *-1.2368D-03 306.00 * 1 L S *-6.7898D-04 309.00 * 1 L S *-9.0624D-04 312.00 * 1 L S *-8.4238D-04 315.00 * 1 L S *-7.4314D-04 318.00 * + + * + + S + + + + + *-8.6228D-04 321.00 * L 1 S *-1.0978D-03 324.00 * L 1 S *-1.0957D-03 327.00 * L 1 S *-1.3108D-03 330.00 * L 1 S *-1.6234D-03 333.00 * L 1 S *-1.0542D-03 336.00 * L 1 S *-1.7553D-03 339.00 * L 1 S *-9.8821D-04 342.00 * L 1 S *-1.1581D-03 345.00 * L 1 S *-9.7639D-04 348.00 * L +1 + + + + + + + + *-1.0190D-03 351.00 * * S *-7.2566D-04 354.00 * 1L S *-1.8520D-04 357.00 * 1 L S *-6.6960D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 1.2167D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 61.134 0.000 38.376 0.489 0.001 0.000 0.000 246.000 0.000 0.000 60.332 0.000 39.193 0.474 0.001 0.000 0.000 249.000 0.000 0.000 59.526 0.000 40.004 0.469 0.001 0.000 0.000 252.000 0.000 0.000 58.563 0.000 40.960 0.476 0.001 0.000 0.000 255.000 0.000 0.000 57.321 0.000 42.184 0.495 0.001 0.000 0.000 258.000 0.000 0.000 55.957 0.000 43.524 0.518 0.001 0.000 0.000 261.000 0.000 0.000 55.286 0.000 44.173 0.539 0.001 0.000 0.000 264.000 0.000 0.000 54.905 0.000 44.530 0.565 0.001 0.000 0.000 267.000 0.000 0.000 54.552 0.000 44.837 0.610 0.001 0.000 0.000 270.000 0.000 0.000 54.106 0.000 45.223 0.669 0.001 0.000 0.000 273.000 0.000 0.000 53.733 0.000 45.537 0.728 0.001 0.000 0.000 276.000 0.000 0.000 53.791 0.000 45.442 0.765 0.001 0.000 0.000 279.000 0.000 0.000 54.276 0.000 44.944 0.779 0.002 0.000 0.000 282.000 0.000 0.000 55.220 0.000 44.018 0.761 0.001 0.000 0.000 285.000 0.000 0.000 56.391 0.000 42.891 0.716 0.001 0.000 0.000 288.000 0.000 0.000 57.651 0.000 41.687 0.661 0.001 0.000 0.000 291.000 0.000 0.000 58.938 0.000 40.463 0.598 0.001 0.000 0.000 294.000 0.000 0.000 59.987 0.000 39.475 0.537 0.001 0.000 0.000 297.000 0.000 0.000 60.648 0.000 38.844 0.507 0.001 0.000 0.000 300.000 0.000 0.000 60.959 0.000 38.533 0.507 0.001 0.000 0.000 303.000 0.000 0.000 60.797 0.000 38.673 0.529 0.001 0.000 0.000 306.000 0.000 0.000 59.936 0.000 39.497 0.566 0.001 0.000 0.000 309.000 0.000 0.000 58.519 0.000 40.861 0.619 0.001 0.000 0.000 312.000 0.000 0.000 56.395 0.000 42.919 0.685 0.001 0.000 0.000 315.000 0.000 0.000 53.731 0.000 45.510 0.757 0.001 0.000 0.000 318.000 0.000 0.000 50.582 0.000 48.583 0.833 0.002 0.000 0.000 321.000 0.000 0.000 47.170 0.000 51.920 0.908 0.002 0.000 0.000 324.000 0.000 0.000 43.816 0.000 55.202 0.980 0.002 0.000 0.000 327.000 0.000 0.000 40.738 0.000 58.210 1.049 0.002 0.000 0.000 330.000 0.000 0.000 38.034 0.000 60.853 1.111 0.002 0.000 0.000 333.000 0.000 0.000 36.011 0.000 62.825 1.162 0.002 0.000 0.000 336.000 0.000 0.000 34.881 0.000 63.918 1.199 0.003 0.000 0.000 339.000 0.000 0.000 34.973 0.000 63.810 1.214 0.003 0.000 0.000 342.000 0.000 0.000 36.388 0.000 62.403 1.206 0.003 0.000 0.000 345.000 0.000 0.000 38.952 0.000 59.871 1.174 0.003 0.000 0.000 348.000 0.000 0.000 42.673 0.000 56.204 1.120 0.002 0.000 0.000 351.000 0.000 0.000 47.266 0.000 51.687 1.044 0.002 0.000 0.000 354.000 0.000 0.000 52.638 0.000 46.408 0.952 0.002 0.000 0.000 357.000 0.000 0.000 57.758 0.000 41.379 0.861 0.002 0.000 0.000 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 243.00 * L 1 S *-1.5033D-03 246.00 * L 1 S *-1.5252D-03 249.00 * L 1 S *-1.4969D-03 252.00 * L 1 S *-1.6251D-03 255.00 * L 1 S *-1.5237D-03 258.00 * + L 1 + S+ + + + + + + *-1.6297D-03 261.00 * L 1 S *-1.3693D-03 264.00 * L 1 TE *-1.7699D-03 267.00 * L 1 TE *-1.9103D-03 270.00 * L 1 S *-1.5729D-03 273.00 * L 1 S *-1.6427D-03 276.00 * L 1 S *-1.4469D-03 279.00 * L 1 S *-1.2403D-03 282.00 * L 1 S *-1.1271D-03 285.00 * L 1 S *-9.9695D-04 288.00 * L+ 1 + S + + + + + + + *-8.7167D-04 291.00 * L 1 S *-6.2871D-04 294.00 * L 1 S *-5.3267D-04 297.00 * L 1 S *-8.6692D-04 300.00 * L 1 S *-5.6261D-05 303.00 * L 1 S * 4.9982D-04 306.00 * L 1 S *-1.6197D-04 309.00 * L 1 S * 1.4266D-04 312.00 * L 1 S * 4.1077D-04 315.00 * L 1 S * 2.6591D-04 318.00 * + L + 1+ + S + + + + + *-1.4909D-04 321.00 * L 1 S *-4.2163D-04 324.00 *2 L 1 S *-3.0160D-04 327.00 *2 L 1 S *-3.6044D-04 330.00 *2 L 1 S *-9.5768D-04 333.00 *2 L 1 S *-5.6907D-04 336.00 * L 1 TE *-1.7406D-03 339.00 * L 1 S *-1.1581D-03 342.00 * L 1 S *-1.2232D-03 345.00 * L 1 S *-9.3378D-04 348.00 * L + 1 +S + + + + + + + *-5.9844D-04 351.00 * L 1 TE *-7.4936D-04 354.00 * L 1 S *-2.6127D-04 357.00 * L1 S *-1.1248D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 1.1670D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 46.517 0.000 52.286 1.194 0.004 0.000 0.000 246.000 0.000 0.000 45.694 0.000 53.152 1.150 0.003 0.000 0.000 249.000 0.000 0.000 44.869 0.000 53.993 1.135 0.003 0.000 0.000 252.000 0.000 0.000 43.888 0.000 54.964 1.145 0.003 0.000 0.000 255.000 0.000 0.000 42.635 0.000 56.182 1.180 0.003 0.000 0.000 258.000 0.000 0.000 41.279 0.000 57.492 1.225 0.004 0.000 0.000 261.000 0.000 0.000 40.617 0.000 58.109 1.271 0.004 0.000 0.000 264.000 0.000 0.000 40.236 0.000 58.433 1.326 0.004 0.000 0.000 267.000 0.000 0.000 39.877 0.000 58.689 1.429 0.005 0.000 0.000 270.000 0.000 0.000 39.426 0.000 59.006 1.564 0.005 0.000 0.000 273.000 0.000 0.000 39.046 0.000 59.252 1.697 0.006 0.000 0.000 276.000 0.000 0.000 39.086 0.000 59.125 1.783 0.006 0.000 0.000 279.000 0.000 0.000 39.543 0.000 58.632 1.819 0.006 0.000 0.000 282.000 0.000 0.000 40.458 0.000 57.748 1.788 0.006 0.000 0.000 285.000 0.000 0.000 41.618 0.000 56.681 1.695 0.006 0.000 0.000 288.000 0.000 0.000 42.888 0.000 55.530 1.576 0.005 0.000 0.000 291.000 0.000 0.000 44.209 0.000 54.348 1.438 0.005 0.000 0.000 294.000 0.000 0.000 45.308 0.000 53.388 1.300 0.004 0.000 0.000 297.000 0.000 0.000 46.003 0.000 52.759 1.234 0.004 0.000 0.000 300.000 0.000 0.000 46.326 0.000 52.435 1.235 0.004 0.000 0.000 303.000 0.000 0.000 46.147 0.000 52.561 1.288 0.004 0.000 0.000 306.000 0.000 0.000 45.242 0.000 53.385 1.369 0.004 0.000 0.000 309.000 0.000 0.000 43.777 0.000 54.734 1.484 0.005 0.000 0.000 312.000 0.000 0.000 41.635 0.000 56.737 1.622 0.006 0.000 0.000 315.000 0.000 0.000 39.033 0.000 59.198 1.763 0.006 0.000 0.000 318.000 0.000 0.000 36.065 0.000 62.025 1.904 0.007 0.000 0.000 321.000 0.000 0.000 32.973 0.000 64.986 2.035 0.007 0.000 0.000 324.000 0.000 0.000 30.049 0.000 67.788 2.156 0.008 0.000 0.000 327.000 0.000 0.000 27.462 0.000 70.262 2.268 0.008 0.000 0.000 330.000 0.000 0.000 25.260 0.000 72.366 2.366 0.009 0.000 0.000 333.000 0.000 0.000 23.653 0.000 73.890 2.447 0.009 0.000 0.000 336.000 0.000 0.000 22.769 0.000 74.711 2.510 0.009 0.000 0.000 339.000 0.000 0.000 22.837 0.000 74.611 2.542 0.010 0.000 0.000 342.000 0.000 0.000 23.938 0.000 73.507 2.545 0.010 0.000 0.000 345.000 0.000 0.000 25.979 0.000 71.500 2.511 0.010 0.000 0.000 348.000 0.000 0.000 29.046 0.000 68.500 2.444 0.010 0.000 0.000 351.000 0.000 0.000 33.012 0.000 64.641 2.338 0.009 0.000 0.000 354.000 0.000 0.000 37.924 0.000 59.869 2.198 0.009 0.000 0.000 357.000 0.000 0.000 42.904 0.000 55.038 2.050 0.008 0.000 0.000 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 243.00 * 2 L 1 S * 1.4315D-03 246.00 * 2 L 1 S * 1.2815D-03 249.00 * 2 L 1 S * 1.1463D-03 252.00 *2 L 1 S * 1.2816D-03 255.00 *2 L 1 S * 1.1573D-03 258.00 *2 L + + 1 S + + + + + + + * 1.1667D-03 261.00 *2 L 1 S * 9.0641D-04 264.00 *2 L 1 S * 1.1781D-03 267.00 * L 1 S * 1.2608D-03 270.00 * L 1 S * 9.0000D-04 273.00 *2L 1 S * 7.9451D-04 276.00 *2L 1 S * 8.0488D-04 279.00 *2L 1 S * 6.7784D-04 282.00 *2L 1 S * 6.9020D-04 285.00 *2 L 1 S * 6.3548D-04 288.00 *2 L + 1 +S + + + + + + + * 7.5393D-04 291.00 *2 L 1 S * 5.4015D-04 294.00 *2 L 1 S * 4.4452D-04 297.00 *2 L 1 S * 3.8173D-04 300.00 *2 L 1 S * 4.9534D-04 303.00 * 2 L 1 S * 5.6784D-04 306.00 * 2 L 1 S * 4.9990D-04 309.00 * 2 L 1 S * 6.6623D-04 312.00 * 2 L 1 S * 5.8444D-04 315.00 * 2 L 1 S * 8.4465D-04 318.00 * 2 L + + + 1 + S+ + + + + * 7.7430D-04 321.00 * 2 L 1 S * 1.1218D-03 324.00 * 2L 1 S * 1.2261D-03 327.00 * 2L 1 ET * 1.1561D-03 330.00 * * 1 S * 1.3033D-03 333.00 * * 1 S * 8.3395D-04 336.00 * L2 1 S * 1.6484D-03 339.00 * * 1 S * 1.0672D-03 342.00 * L2 1 S * 8.4036D-04 345.00 * * 1 S * 1.3119D-03 348.00 * * + 1+ S + + + + + + + * 7.6162D-04 351.00 *2L 1 S * 6.2923D-04 354.00 *2L 1 ET * 7.3486D-04 357.00 *2L 1 S * 2.7612D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 1.0155D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 20.293 0.000 74.149 5.504 0.054 0.000 0.000 246.000 0.000 0.000 19.801 0.000 74.879 5.269 0.050 0.000 0.000 249.000 0.000 0.000 19.299 0.000 75.496 5.157 0.048 0.000 0.000 252.000 0.000 0.000 18.694 0.000 76.106 5.152 0.048 0.000 0.000 255.000 0.000 0.000 17.924 0.000 76.784 5.242 0.049 0.000 0.000 258.000 0.000 0.000 17.110 0.000 77.471 5.367 0.052 0.000 0.000 261.000 0.000 0.000 16.709 0.000 77.713 5.524 0.054 0.000 0.000 264.000 0.000 0.000 16.466 0.000 77.739 5.737 0.058 0.000 0.000 267.000 0.000 0.000 16.215 0.000 77.580 6.142 0.063 0.000 0.000 270.000 0.000 0.000 15.901 0.000 77.364 6.665 0.071 0.000 0.000 273.000 0.000 0.000 15.631 0.000 77.112 7.179 0.077 0.000 0.000 276.000 0.000 0.000 15.613 0.000 76.777 7.527 0.083 0.000 0.000 279.000 0.000 0.000 15.843 0.000 76.368 7.702 0.086 0.000 0.000 282.000 0.000 0.000 16.360 0.000 75.914 7.640 0.086 0.000 0.000 285.000 0.000 0.000 17.057 0.000 75.518 7.343 0.082 0.000 0.000 288.000 0.000 0.000 17.852 0.000 75.140 6.933 0.076 0.000 0.000 291.000 0.000 0.000 18.713 0.000 74.786 6.433 0.068 0.000 0.000 294.000 0.000 0.000 19.467 0.000 74.570 5.903 0.060 0.000 0.000 297.000 0.000 0.000 19.942 0.000 74.349 5.652 0.057 0.000 0.000 300.000 0.000 0.000 20.144 0.000 74.121 5.677 0.058 0.000 0.000 303.000 0.000 0.000 19.997 0.000 74.043 5.900 0.061 0.000 0.000 306.000 0.000 0.000 19.383 0.000 74.354 6.197 0.066 0.000 0.000 309.000 0.000 0.000 18.428 0.000 74.900 6.601 0.072 0.000 0.000 312.000 0.000 0.000 17.105 0.000 75.774 7.044 0.078 0.000 0.000 315.000 0.000 0.000 15.593 0.000 76.879 7.443 0.084 0.000 0.000 318.000 0.000 0.000 13.976 0.000 78.138 7.797 0.089 0.000 0.000 321.000 0.000 0.000 12.396 0.000 79.426 8.084 0.094 0.000 0.000 324.000 0.000 0.000 10.988 0.000 80.585 8.330 0.097 0.000 0.000 327.000 0.000 0.000 9.803 0.000 81.541 8.555 0.101 0.000 0.000 330.000 0.000 0.000 8.838 0.000 82.311 8.747 0.104 0.000 0.000 333.000 0.000 0.000 8.155 0.000 82.820 8.918 0.107 0.000 0.000 336.000 0.000 0.000 7.784 0.000 83.036 9.069 0.111 0.000 0.000 339.000 0.000 0.000 7.805 0.000 82.898 9.183 0.113 0.000 0.000 342.000 0.000 0.000 8.251 0.000 82.365 9.269 0.116 0.000 0.000 345.000 0.000 0.000 9.106 0.000 81.475 9.302 0.118 0.000 0.000 348.000 0.000 0.000 10.452 0.000 80.133 9.295 0.119 0.000 0.000 351.000 0.000 0.000 12.309 0.000 78.356 9.215 0.120 0.000 0.000 354.000 0.000 0.000 14.809 0.000 75.999 9.072 0.120 0.000 0.000 357.000 0.000 0.000 17.599 0.000 73.394 8.889 0.118 0.000 0.000 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 243.00 * L 2 1 S *-5.1081D-04 246.00 * L 2 1 S *-4.7511D-04 249.00 * L 2 1 S *-3.1484D-04 252.00 *L 2 1 S *-4.0456D-04 255.00 *L 2 1 S *-3.4069D-04 258.00 *L 2 + + S + + + + + + + *-6.4833D-04 261.00 *L 2 1 S *-3.7823D-04 264.00 * 2 1 S *-5.2718D-04 267.00 * 2 1 S *-6.0796D-04 270.00 * 2 1 S *-6.3626D-04 273.00 * 2 1 S *-5.8084D-04 276.00 * 2 1 S *-4.6051D-04 279.00 * 2 1 S *-5.0890D-04 282.00 * 2 1 S *-4.9670D-04 285.00 * 2 1 S *-4.2461D-04 288.00 *L 2 + 1 + + + + + + + + *-4.4564D-04 291.00 *L 2 1 S *-3.8640D-04 294.00 *L 2 1 S *-2.4357D-04 297.00 *L 2 1 S * 1.0920D-04 300.00 *L 2 1 S *-2.9668D-04 303.00 *L 2 1 S *-8.7973D-04 306.00 * L 2 1 S *-2.4126D-04 309.00 * L 2 1 S *-5.3821D-04 312.00 * L 2 1 TE *-6.8140D-04 315.00 *L 2 1 S *-9.5055D-04 318.00 *L + 2 + + 1 + S+ + + + + *-5.1732D-04 321.00 *L 2 1 S *-3.6075D-04 324.00 *L 2 1 S *-7.6885D-04 327.00 *L 2 1 S *-4.6332D-04 330.00 *L 2 1 S *-3.7620D-04 333.00 *L 2 1 S *-5.5537D-04 336.00 * 2 1 S * 8.7549D-05 339.00 * 2 1 S *-4.5666D-04 342.00 * 2 1 S * 2.2180D-04 345.00 * 2 1 S *-8.0131D-04 348.00 * 2 + 1 + S + + + + + + + *-5.1719D-04 351.00 * 2 1 S *-2.0171D-04 354.00 * 2 1 S *-7.5853D-04 357.00 * 2 1 S *-3.2137D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 5.4937D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 5.930 0.000 74.443 18.985 0.642 0.000 0.000 246.000 0.000 0.000 5.802 0.000 75.379 18.222 0.596 0.000 0.000 249.000 0.000 0.000 5.651 0.000 75.951 17.825 0.573 0.000 0.000 252.000 0.000 0.000 5.451 0.000 76.246 17.733 0.569 0.000 0.000 255.000 0.000 0.000 5.186 0.000 76.330 17.904 0.580 0.000 0.000 258.000 0.000 0.000 4.907 0.000 76.326 18.167 0.600 0.000 0.000 261.000 0.000 0.000 4.759 0.000 76.044 18.571 0.626 0.000 0.000 264.000 0.000 0.000 4.657 0.000 75.532 19.149 0.662 0.000 0.000 267.000 0.000 0.000 4.532 0.000 74.489 20.261 0.719 0.000 0.000 270.000 0.000 0.000 4.378 0.000 73.176 21.658 0.787 0.000 0.000 273.000 0.000 0.000 4.243 0.000 71.904 23.000 0.853 0.000 0.000 276.000 0.000 0.000 4.202 0.000 70.983 23.906 0.909 0.000 0.000 279.000 0.000 0.000 4.252 0.000 70.410 24.398 0.940 0.000 0.000 282.000 0.000 0.000 4.412 0.000 70.333 24.317 0.938 0.000 0.000 285.000 0.000 0.000 4.654 0.000 70.793 23.650 0.903 0.000 0.000 288.000 0.000 0.000 4.946 0.000 71.528 22.673 0.853 0.000 0.000 291.000 0.000 0.000 5.281 0.000 72.510 21.428 0.781 0.000 0.000 294.000 0.000 0.000 5.598 0.000 73.666 20.034 0.702 0.000 0.000 297.000 0.000 0.000 5.790 0.000 74.170 19.372 0.667 0.000 0.000 300.000 0.000 0.000 5.854 0.000 73.996 19.472 0.678 0.000 0.000 303.000 0.000 0.000 5.771 0.000 73.418 20.098 0.712 0.000 0.000 306.000 0.000 0.000 5.528 0.000 72.851 20.860 0.761 0.000 0.000 309.000 0.000 0.000 5.168 0.000 72.165 21.850 0.817 0.000 0.000 312.000 0.000 0.000 4.702 0.000 71.568 22.856 0.873 0.000 0.000 315.000 0.000 0.000 4.203 0.000 71.195 23.682 0.919 0.000 0.000 318.000 0.000 0.000 3.697 0.000 71.004 24.343 0.956 0.000 0.000 321.000 0.000 0.000 3.224 0.000 70.972 24.818 0.986 0.000 0.000 324.000 0.000 0.000 2.817 0.000 70.969 25.204 1.011 0.000 0.000 327.000 0.000 0.000 2.482 0.000 70.919 25.563 1.035 0.000 0.000 330.000 0.000 0.000 2.214 0.000 70.857 25.869 1.059 0.000 0.000 333.000 0.000 0.000 2.027 0.000 70.726 26.164 1.083 0.000 0.000 336.000 0.000 0.000 1.924 0.000 70.510 26.458 1.108 0.000 0.000 339.000 0.000 0.000 1.924 0.000 70.219 26.723 1.133 0.000 0.000 342.000 0.000 0.000 2.036 0.000 69.814 26.991 1.159 0.000 0.000 345.000 0.000 0.000 2.256 0.000 69.357 27.204 1.183 0.000 0.000 348.000 0.000 0.000 2.611 0.000 68.772 27.408 1.209 0.000 0.000 351.000 0.000 0.000 3.115 0.000 68.128 27.525 1.232 0.000 0.000 354.000 0.000 0.000 3.818 0.000 67.318 27.609 1.255 0.000 0.000 357.000 0.000 0.000 4.638 0.000 66.452 27.649 1.261 0.000 0.000 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 243.00 *3 2 1 S * 1.1643D-04 246.00 *3 2 1 S * 3.7228D-04 249.00 *3 2 1 S * 4.4001D-04 252.00 * 2 1 S * 4.6247D-04 255.00 * 2 1 S * 4.4796D-04 258.00 * 2 + 1 + S + + + + + + + * 1.0864D-03 261.00 * 2 1 S * 6.9032D-04 264.00 * 2 1 S * 5.7619D-04 267.00 * 2 1 S * 4.8434D-04 270.00 * 2 1 S * 8.2545D-04 273.00 * 21 S * 7.8144D-04 276.00 * 21 S * 6.4182D-04 279.00 * 21 S * 7.0012D-04 282.00 * 21 S * 6.1119D-04 285.00 * 2 1 ET * 6.1245D-04 288.00 * 2 + S+ + + + + + + + * 3.3702D-04 291.00 * 2 1 S * 4.8805D-04 294.00 * 2 1 S * 3.7906D-04 297.00 * 2 1 S * 2.3797D-04 300.00 * 2 1 S * 6.6184D-06 303.00 *3 2 1 S * 4.4008D-04 306.00 *3 2 1 S *-1.9966D-05 309.00 *3 2 1 S *-5.0768D-05 312.00 *3 2 1 S * 5.4331D-05 315.00 * 3 2 1 S *-2.6321D-05 318.00 * 3 + + 2 1 + + S+ + + + + *-4.7439D-05 321.00 * 3 2 1 S *-7.3041D-04 324.00 * 3 2 1 S *-4.7757D-04 327.00 * 3 21 S *-4.8059D-04 330.00 * 3 2 1 S *-3.9588D-04 333.00 * 3 * S * 7.3724D-05 336.00 * 3 * S *-7.6439D-04 339.00 * 3 * S * 9.7240D-05 342.00 * 3 * S *-2.4546D-04 345.00 *3 * S * 1.8770D-04 348.00 *3 + * + S + + + + + + + * 3.8979D-04 351.00 *3 12 S * 6.7611D-05 354.00 * * S * 2.0988D-04 357.00 * * S * 4.3156D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 5.1197D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 1.726 0.000 56.849 38.045 3.377 0.003 0.000 246.000 0.000 0.000 1.707 0.000 58.199 36.921 3.170 0.003 0.000 249.000 0.000 0.000 1.672 0.000 58.955 36.309 3.062 0.002 0.000 252.000 0.000 0.000 1.613 0.000 59.207 36.136 3.042 0.002 0.000 255.000 0.000 0.000 1.529 0.000 59.040 36.341 3.088 0.002 0.000 258.000 0.000 0.000 1.438 0.000 58.711 36.671 3.176 0.003 0.000 261.000 0.000 0.000 1.385 0.000 58.091 37.230 3.291 0.003 0.000 264.000 0.000 0.000 1.343 0.000 57.170 38.036 3.448 0.003 0.000 267.000 0.000 0.000 1.285 0.000 55.448 39.577 3.686 0.004 0.000 270.000 0.000 0.000 1.217 0.000 53.371 41.454 3.954 0.004 0.000 273.000 0.000 0.000 1.157 0.000 51.450 43.187 4.202 0.005 0.000 276.000 0.000 0.000 1.131 0.000 50.133 44.309 4.422 0.005 0.000 279.000 0.000 0.000 1.137 0.000 49.398 44.918 4.542 0.006 0.000 282.000 0.000 0.000 1.182 0.000 49.428 44.847 4.538 0.006 0.000 285.000 0.000 0.000 1.259 0.000 50.259 44.062 4.414 0.006 0.000 288.000 0.000 0.000 1.358 0.000 51.536 42.869 4.231 0.006 0.000 291.000 0.000 0.000 1.478 0.000 53.261 41.304 3.951 0.005 0.000 294.000 0.000 0.000 1.601 0.000 55.300 39.467 3.628 0.005 0.000 297.000 0.000 0.000 1.674 0.000 56.269 38.568 3.485 0.004 0.000 300.000 0.000 0.000 1.690 0.000 56.057 38.711 3.538 0.004 0.000 303.000 0.000 0.000 1.650 0.000 55.091 39.576 3.679 0.004 0.000 306.000 0.000 0.000 1.561 0.000 53.987 40.566 3.883 0.004 0.000 309.000 0.000 0.000 1.436 0.000 52.635 41.821 4.104 0.003 0.000 312.000 0.000 0.000 1.286 0.000 51.356 43.039 4.316 0.003 0.000 315.000 0.000 0.000 1.134 0.000 50.393 43.988 4.482 0.003 0.000 318.000 0.000 0.000 0.986 0.000 49.694 44.708 4.609 0.003 0.000 321.000 0.000 0.000 0.852 0.000 49.243 45.188 4.714 0.003 0.000 324.000 0.000 0.000 0.739 0.000 48.894 45.567 4.796 0.003 0.000 327.000 0.000 0.000 0.647 0.000 48.547 45.922 4.880 0.003 0.000 330.000 0.000 0.000 0.575 0.000 48.240 46.217 4.966 0.003 0.000 333.000 0.000 0.000 0.523 0.000 47.910 46.510 5.054 0.003 0.000 336.000 0.000 0.000 0.494 0.000 47.542 46.815 5.146 0.003 0.000 339.000 0.000 0.000 0.493 0.000 47.162 47.101 5.242 0.003 0.000 342.000 0.000 0.000 0.519 0.000 46.728 47.409 5.340 0.003 0.000 345.000 0.000 0.000 0.574 0.000 46.313 47.670 5.439 0.004 0.000 348.000 0.000 0.000 0.663 0.000 45.842 47.942 5.549 0.004 0.000 351.000 0.000 0.000 0.791 0.000 45.407 48.142 5.655 0.004 0.000 354.000 0.000 0.000 0.971 0.000 44.918 48.343 5.765 0.004 0.000 357.000 0.000 0.000 1.182 0.000 44.459 48.543 5.811 0.004 0.000 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 243.00 * 3 1 2 S * 1.1013D-04 246.00 * 3 1 2 S *-4.9530D-05 249.00 * 3 1 2 S *-3.4420D-04 252.00 * 3 1 2 S *-2.7992D-04 255.00 * 3 1 2 S *-2.3640D-04 258.00 * 3 1 +2 +S + + + + + + + *-3.6197D-04 261.00 * 3 1 2 S *-8.1120D-05 264.00 *3 1 2 S * 3.1844D-04 267.00 *3 1 2 S * 7.7396D-04 270.00 *3 1 2 S * 7.8309D-04 273.00 *3 1 2 S * 1.1501D-03 276.00 * 31 2 S * 7.5234D-04 279.00 * 31 2 S * 8.4716D-04 282.00 * 3 1 2 S * 7.8458D-04 285.00 * 3 1 2 S * 5.1828D-04 288.00 * 3 1 + S + + + + + + + + * 5.0891D-04 291.00 * 3 1 2 S * 2.6831D-04 294.00 * 3 1 2 S * 1.3659D-04 297.00 * 3 1 2 S *-2.4206D-05 300.00 * 3 1 2 S *-2.8405D-05 303.00 * 3 1 2 S *-4.9647D-05 306.00 * 3 1 2 S *-2.6795D-05 309.00 * 3 1 2 S * 1.1866D-05 312.00 * 3 1 2 S * 9.0004D-05 315.00 * 3 1 2 S * 4.3711D-04 318.00 * 3 + 1 + 2 + + S + + + + + *-5.4806D-06 321.00 * 3 1 2 S * 3.7210D-04 324.00 * 3 1 2 S * 7.3837D-04 327.00 * 3 1 2 S * 4.8527D-05 330.00 * 3 1 2 S * 2.5169D-04 333.00 * 3 1 2 S * 5.4878D-04 336.00 * 3 1 2 S *-3.0606D-04 339.00 * 3 1 2 S * 3.3703D-04 342.00 * 3 1 2 S *-2.1346D-04 345.00 * 31 2 S *-2.5071D-05 348.00 * 31 + 2 + S + + + + + + + *-2.0094D-05 351.00 * * 2 S * 3.2803D-04 354.00 * * 2 S * 2.5675D-04 357.00 * * 2 S * 4.9784D-06 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 4.6148D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 0.364 0.000 31.469 55.266 12.873 0.029 0.000 246.000 0.000 0.000 0.366 0.000 32.767 54.549 12.292 0.026 0.000 249.000 0.000 0.000 0.362 0.000 33.496 54.136 11.981 0.025 0.000 252.000 0.000 0.000 0.350 0.000 33.709 53.990 11.926 0.024 0.000 255.000 0.000 0.000 0.330 0.000 33.488 54.093 12.064 0.025 0.000 258.000 0.000 0.000 0.309 0.000 33.093 54.242 12.329 0.027 0.000 261.000 0.000 0.000 0.295 0.000 32.447 54.570 12.659 0.029 0.000 264.000 0.000 0.000 0.282 0.000 31.533 55.054 13.098 0.033 0.000 267.000 0.000 0.000 0.264 0.000 29.932 56.065 13.702 0.037 0.000 270.000 0.000 0.000 0.244 0.000 28.101 57.277 14.336 0.041 0.000 273.000 0.000 0.000 0.227 0.000 26.487 58.344 14.898 0.045 0.000 276.000 0.000 0.000 0.218 0.000 25.398 58.907 15.428 0.048 0.000 279.000 0.000 0.000 0.218 0.000 24.813 59.209 15.710 0.051 0.000 282.000 0.000 0.000 0.226 0.000 24.848 59.163 15.710 0.052 0.000 285.000 0.000 0.000 0.244 0.000 25.529 58.733 15.441 0.053 0.000 288.000 0.000 0.000 0.267 0.000 26.593 58.050 15.037 0.053 0.000 291.000 0.000 0.000 0.297 0.000 28.103 57.192 14.357 0.051 0.000 294.000 0.000 0.000 0.331 0.000 29.965 56.120 13.537 0.048 0.000 297.000 0.000 0.000 0.350 0.000 30.883 55.549 13.174 0.044 0.000 300.000 0.000 0.000 0.352 0.000 30.678 55.595 13.333 0.040 0.000 303.000 0.000 0.000 0.340 0.000 29.782 56.144 13.696 0.037 0.000 306.000 0.000 0.000 0.317 0.000 28.741 56.672 14.236 0.034 0.000 309.000 0.000 0.000 0.286 0.000 27.521 57.382 14.779 0.032 0.000 312.000 0.000 0.000 0.252 0.000 26.395 58.048 15.275 0.030 0.000 315.000 0.000 0.000 0.219 0.000 25.557 58.542 15.653 0.029 0.000 318.000 0.000 0.000 0.189 0.000 24.948 58.900 15.935 0.028 0.000 321.000 0.000 0.000 0.162 0.000 24.540 59.094 16.176 0.028 0.000 324.000 0.000 0.000 0.140 0.000 24.225 59.245 16.363 0.028 0.000 327.000 0.000 0.000 0.122 0.000 23.919 59.374 16.558 0.028 0.000 330.000 0.000 0.000 0.107 0.000 23.648 59.454 16.763 0.028 0.000 333.000 0.000 0.000 0.097 0.000 23.368 59.531 16.976 0.028 0.000 336.000 0.000 0.000 0.091 0.000 23.070 59.615 17.195 0.029 0.000 339.000 0.000 0.000 0.091 0.000 22.772 59.680 17.429 0.029 0.000 342.000 0.000 0.000 0.095 0.000 22.447 59.763 17.665 0.030 0.000 345.000 0.000 0.000 0.105 0.000 22.144 59.812 17.909 0.031 0.000 348.000 0.000 0.000 0.120 0.000 21.810 59.857 18.181 0.031 0.000 351.000 0.000 0.000 0.143 0.000 21.514 59.858 18.452 0.032 0.000 354.000 0.000 0.000 0.175 0.000 21.196 59.864 18.733 0.034 0.000 357.000 0.000 0.000 0.212 0.000 20.933 59.979 18.842 0.034 0.000 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 243.00 * 1 3 2 S *-5.5356D-04 246.00 * 1 3 2 S *-6.0365D-04 249.00 * 1 3 2 S *-6.7533D-04 252.00 * 1 3 2 S *-8.1886D-04 255.00 * 1 3 2 S *-8.4729D-04 258.00 * 1 3 + S + + + + + + + + *-1.0495D-03 261.00 * 1 3 2 S *-1.0685D-03 264.00 *1 3 2 TE *-9.7436D-04 267.00 *1 3 2 S *-1.2458D-03 270.00 *1 3 2 S *-1.2522D-03 273.00 *1 3 2 S *-1.3342D-03 276.00 *1 3 2 S *-1.1261D-03 279.00 *1 3 2 TE *-1.2392D-03 282.00 *1 3 2 S *-1.1626D-03 285.00 *1 3 2 S *-1.0835D-03 288.00 *1 3 2+ S + + + + + + + + *-9.0976D-04 291.00 * 1 3 2 S *-9.7956D-04 294.00 * 1 3 2 S *-7.7847D-04 297.00 * 1 3 2 S *-8.0051D-04 300.00 * 1 3 2 TE *-4.5592D-04 303.00 * 1 3 2 S *-3.8143D-04 306.00 * 1 3 2 S *-5.1250D-04 309.00 * 1 3 2 S *-3.0785D-04 312.00 * 1 3 2 S *-5.2312D-04 315.00 * 1 3 2 S *-3.4245D-04 318.00 * 1 + 3 + 2 + + S + + + + + *-1.8709D-04 321.00 * 1 3 2 S * 6.7199D-05 324.00 * 1 3 2 S *-4.6136D-04 327.00 * 1 3 2 S * 3.4811D-05 330.00 * 1 3 2 S *-5.7200D-05 333.00 * 1 3 2 S *-5.9396D-04 336.00 * 1 3 2 S * 3.4885D-04 339.00 * 1 3 2 TE *-5.2846D-04 342.00 * 1 3 2 S *-3.5513D-04 345.00 * 1 3 2 S *-1.0017D-04 348.00 * 1 +3 2 + S + + + + + + + *-5.2510D-04 351.00 *1 3 2 S *-9.6699D-04 354.00 *1 3 2 S *-3.8739D-04 357.00 *1 3 2 S *-1.0265D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 8.3374D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 0.060 0.000 12.760 55.262 31.742 0.176 0.000 246.000 0.000 0.000 0.061 0.000 13.508 55.455 30.816 0.160 0.000 249.000 0.000 0.000 0.061 0.000 13.935 55.539 30.312 0.153 0.000 252.000 0.000 0.000 0.059 0.000 14.052 55.502 30.234 0.152 0.000 255.000 0.000 0.000 0.056 0.000 13.909 55.406 30.472 0.156 0.000 258.000 0.000 0.000 0.052 0.000 13.654 55.192 30.937 0.165 0.000 261.000 0.000 0.000 0.049 0.000 13.268 55.026 31.478 0.179 0.000 264.000 0.000 0.000 0.046 0.000 12.737 54.841 32.175 0.200 0.000 267.000 0.000 0.000 0.043 0.000 11.869 54.825 33.042 0.221 0.000 270.000 0.000 0.000 0.038 0.000 10.924 54.907 33.891 0.239 0.000 273.000 0.000 0.000 0.035 0.000 10.120 54.972 34.616 0.256 0.000 276.000 0.000 0.000 0.033 0.000 9.574 54.756 35.365 0.271 0.000 279.000 0.000 0.000 0.033 0.000 9.286 54.643 35.754 0.284 0.000 282.000 0.000 0.000 0.034 0.000 9.301 54.611 35.760 0.294 0.000 285.000 0.000 0.000 0.037 0.000 9.627 54.621 35.413 0.301 0.000 288.000 0.000 0.000 0.041 0.000 10.147 54.620 34.889 0.302 0.000 291.000 0.000 0.000 0.047 0.000 10.921 54.806 33.928 0.297 0.000 294.000 0.000 0.000 0.053 0.000 11.913 55.021 32.728 0.285 0.000 297.000 0.000 0.000 0.057 0.000 12.413 55.062 32.202 0.266 0.000 300.000 0.000 0.000 0.057 0.000 12.290 54.925 32.484 0.243 0.000 303.000 0.000 0.000 0.055 0.000 11.808 54.893 33.023 0.221 0.000 306.000 0.000 0.000 0.050 0.000 11.239 54.653 33.856 0.201 0.000 309.000 0.000 0.000 0.045 0.000 10.605 54.530 34.633 0.186 0.000 312.000 0.000 0.000 0.039 0.000 10.036 54.430 35.321 0.173 0.000 315.000 0.000 0.000 0.033 0.000 9.621 54.347 35.834 0.165 0.000 318.000 0.000 0.000 0.029 0.000 9.323 54.278 36.212 0.159 0.000 321.000 0.000 0.000 0.024 0.000 9.118 54.149 36.553 0.155 0.000 324.000 0.000 0.000 0.021 0.000 8.962 54.050 36.813 0.153 0.000 327.000 0.000 0.000 0.018 0.000 8.810 53.930 37.089 0.152 0.000 330.000 0.000 0.000 0.016 0.000 8.673 53.771 37.388 0.153 0.000 333.000 0.000 0.000 0.014 0.000 8.533 53.604 37.695 0.154 0.000 336.000 0.000 0.000 0.013 0.000 8.386 53.436 38.009 0.156 0.000 339.000 0.000 0.000 0.013 0.000 8.238 53.245 38.345 0.158 0.000 342.000 0.000 0.000 0.014 0.000 8.082 53.064 38.679 0.160 0.000 345.000 0.000 0.000 0.015 0.000 7.935 52.857 39.029 0.164 0.000 348.000 0.000 0.000 0.017 0.000 7.775 52.623 39.416 0.168 0.000 351.000 0.000 0.000 0.021 0.000 7.632 52.367 39.809 0.171 0.000 354.000 0.000 0.000 0.025 0.000 7.481 52.107 40.209 0.177 0.000 357.000 0.000 0.000 0.030 0.000 7.370 52.075 40.343 0.182 0.000 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 243.00 * 2 3 S * 6.2297D-04 246.00 * 2 3 S * 6.5916D-04 249.00 * 2 3 S * 1.1728D-03 252.00 * 2 3 S * 1.3015D-03 255.00 * 2 3 S * 1.2831D-03 258.00 * 2 + S + + + + + + + + * 1.0622D-03 261.00 * 2 3 ET * 1.0409D-03 264.00 * 2 3 S * 2.6991D-04 267.00 * 2 3 S * 4.0357D-05 270.00 * 2 3 S *-4.5296D-04 273.00 * 2 3 S *-9.4475D-04 276.00 * 2 3 S *-5.8048D-04 279.00 * 2 3 S *-6.0940D-04 282.00 * 2 3 S *-5.5409D-04 285.00 * 2 3 S *-2.0628D-04 288.00 * 2 +3 S + + + + + + + + *-1.0626D-04 291.00 * 2 3 S * 2.1899D-04 294.00 * 2 3 S * 1.6671D-04 297.00 * 2 3 ET * 4.9626D-04 300.00 * 2 3 S * 7.1274D-04 303.00 * 2 3 S * 1.9861D-04 306.00 * 2 3 S * 7.4521D-04 309.00 * 2 3 S * 6.3314D-04 312.00 * 2 3 S * 9.8063D-04 315.00 * 2 3 S * 5.8352D-05 318.00 * + 2 + +3 + S + + + + + * 6.6617D-04 321.00 * 2 3 S * 1.8252D-04 324.00 * 2 3 S * 3.9350D-04 327.00 * 2 3 S * 7.1251D-04 330.00 * 2 3 S * 2.5858D-04 333.00 * 2 3 S *-9.6713D-06 336.00 * 2 3 S * 7.8454D-04 339.00 * 2 3 S * 1.7330D-04 342.00 * 2 3 S * 1.0542D-03 345.00 * 2 3 S * 8.8862D-05 348.00 * 2 + + S+ + + + + + + * 4.3684D-04 351.00 * 2 3 S * 9.1787D-04 354.00 * 2 3 S *-8.7814D-05 357.00 * 2 3 S * 1.1936D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 7.3202D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 0.004 0.000 2.435 33.889 62.556 1.114 0.003 246.000 0.000 0.000 0.004 0.000 2.621 34.583 61.758 1.031 0.002 249.000 0.000 0.000 0.004 0.000 2.729 34.958 61.313 0.994 0.002 252.000 0.000 0.000 0.004 0.000 2.757 34.991 61.255 0.992 0.002 255.000 0.000 0.000 0.003 0.000 2.717 34.785 61.481 1.011 0.002 258.000 0.000 0.000 0.003 0.000 2.646 34.373 61.918 1.058 0.002 261.000 0.000 0.000 0.003 0.000 2.546 33.930 62.377 1.141 0.003 264.000 0.000 0.000 0.003 0.000 2.413 33.383 62.943 1.255 0.004 267.000 0.000 0.000 0.002 0.000 2.212 32.830 63.586 1.365 0.004 270.000 0.000 0.000 0.002 0.000 2.003 32.354 64.178 1.457 0.005 273.000 0.000 0.000 0.002 0.000 1.831 31.956 64.668 1.537 0.006 276.000 0.000 0.000 0.002 0.000 1.710 31.433 65.242 1.606 0.006 279.000 0.000 0.000 0.002 0.000 1.648 31.156 65.515 1.672 0.007 282.000 0.000 0.000 0.002 0.000 1.649 31.121 65.489 1.732 0.007 285.000 0.000 0.000 0.002 0.000 1.716 31.293 65.200 1.782 0.007 288.000 0.000 0.000 0.002 0.000 1.825 31.565 64.796 1.805 0.007 291.000 0.000 0.000 0.003 0.000 1.995 32.178 64.016 1.802 0.007 294.000 0.000 0.000 0.003 0.000 2.222 32.974 63.032 1.762 0.007 297.000 0.000 0.000 0.003 0.000 2.339 33.336 62.654 1.661 0.006 300.000 0.000 0.000 0.003 0.000 2.308 33.154 63.014 1.515 0.005 303.000 0.000 0.000 0.003 0.000 2.200 32.874 63.554 1.365 0.004 306.000 0.000 0.000 0.003 0.000 2.069 32.331 64.364 1.230 0.003 309.000 0.000 0.000 0.003 0.000 1.929 31.878 65.065 1.123 0.002 312.000 0.000 0.000 0.002 0.000 1.807 31.487 65.665 1.037 0.002 315.000 0.000 0.000 0.002 0.000 1.718 31.197 66.103 0.978 0.001 318.000 0.000 0.000 0.002 0.000 1.656 30.980 66.424 0.938 0.001 321.000 0.000 0.000 0.001 0.000 1.612 30.756 66.720 0.910 0.001 324.000 0.000 0.000 0.001 0.000 1.578 30.584 66.941 0.895 0.001 327.000 0.000 0.000 0.001 0.000 1.545 30.393 67.173 0.887 0.001 330.000 0.000 0.000 0.001 0.000 1.514 30.174 67.425 0.885 0.001 333.000 0.000 0.000 0.001 0.000 1.483 29.948 67.680 0.887 0.001 336.000 0.000 0.000 0.001 0.000 1.451 29.719 67.934 0.894 0.001 339.000 0.000 0.000 0.001 0.000 1.419 29.471 68.207 0.902 0.001 342.000 0.000 0.000 0.001 0.000 1.385 29.230 68.472 0.912 0.001 345.000 0.000 0.000 0.001 0.000 1.353 28.971 68.746 0.928 0.001 348.000 0.000 0.000 0.001 0.000 1.319 28.686 69.050 0.944 0.001 351.000 0.000 0.000 0.001 0.000 1.288 28.391 69.360 0.959 0.001 354.000 0.000 0.000 0.001 0.000 1.255 28.091 69.664 0.988 0.001 357.000 0.000 0.000 0.002 0.000 1.234 28.013 69.742 1.009 0.001 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 243.00 *4 2 3 S * 4.5698D-04 246.00 *4 2 3 S * 4.3783D-04 249.00 * 2 3 S * 5.2102D-04 252.00 * 2 3 S * 5.8654D-04 255.00 * 2 3 S * 5.1545D-04 258.00 * 2 + 3 S + + + + + + + + * 8.6359D-04 261.00 *2 3 S * 5.9977D-04 264.00 *2 3 S * 6.7111D-04 267.00 *2 3 S * 6.4840D-04 270.00 *2 3 S * 7.7922D-04 273.00 *2 3 S * 5.8258D-04 276.00 *2 3 S * 1.2334D-03 279.00 ** 3 S * 1.2771D-03 282.00 ** 3 S * 1.4600D-03 285.00 ** 3 S * 1.4712D-03 288.00 ** + 3 S + + + + + + + + * 1.5215D-03 291.00 *42 3 S * 1.7232D-03 294.00 *42 3 S * 1.7863D-03 297.00 *42 3 S * 1.7913D-03 300.00 *42 3 S * 1.1755D-03 303.00 *42 3 S * 1.7617D-03 306.00 *4 2 3 S * 1.4199D-03 309.00 *4 2 3 S * 1.0975D-03 312.00 *4 2 3 S * 6.6481D-04 315.00 *4 2 3 S * 1.1633D-03 318.00 *4 2 + + + 3 + S + + + + + * 2.7229D-04 321.00 *4 2 3 S * 6.2007D-04 324.00 * 4 2 3 S * 4.0238D-04 327.00 * 4 2 3 S * 2.4241D-04 330.00 * 4 2 3 S * 1.9884D-04 333.00 * 4 2 3 S * 6.7077D-04 336.00 *4 2 3 S * 2.3476D-04 339.00 *4 2 3 S * 6.2773D-04 342.00 *4 2 3 S * 5.6812D-04 345.00 *4 2 3 S * 9.5493D-04 348.00 *4 2 + + 3 S+ + + + + + + * 9.4497D-04 351.00 * 2 3 S * 6.6783D-04 354.00 *2 3 S * 1.4588D-03 357.00 *2 3 S * 9.0749D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 1.0844D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 0.000 0.000 0.270 12.897 81.790 5.003 0.040 246.000 0.000 0.000 0.000 0.000 0.294 13.313 81.676 4.686 0.032 249.000 0.000 0.000 0.000 0.000 0.308 13.539 81.580 4.545 0.028 252.000 0.000 0.000 0.000 0.000 0.311 13.561 81.563 4.537 0.027 255.000 0.000 0.000 0.000 0.000 0.306 13.440 81.613 4.612 0.029 258.000 0.000 0.000 0.000 0.000 0.296 13.198 81.678 4.795 0.033 261.000 0.000 0.000 0.000 0.000 0.282 12.923 81.622 5.132 0.041 264.000 0.000 0.000 0.000 0.000 0.265 12.584 81.515 5.582 0.054 267.000 0.000 0.000 0.000 0.000 0.240 12.240 81.445 6.009 0.066 270.000 0.000 0.000 0.000 0.000 0.215 11.946 81.412 6.350 0.077 273.000 0.000 0.000 0.000 0.000 0.195 11.704 81.370 6.646 0.085 276.000 0.000 0.000 0.000 0.000 0.181 11.418 81.422 6.888 0.091 279.000 0.000 0.000 0.000 0.000 0.173 11.259 81.338 7.133 0.097 282.000 0.000 0.000 0.000 0.000 0.173 11.222 81.132 7.371 0.102 285.000 0.000 0.000 0.000 0.000 0.180 11.292 80.832 7.589 0.106 288.000 0.000 0.000 0.000 0.000 0.192 11.423 80.564 7.712 0.109 291.000 0.000 0.000 0.000 0.000 0.212 11.733 80.192 7.754 0.110 294.000 0.000 0.000 0.000 0.000 0.238 12.156 79.831 7.668 0.107 297.000 0.000 0.000 0.000 0.000 0.253 12.386 79.977 7.286 0.097 300.000 0.000 0.000 0.000 0.000 0.250 12.351 80.653 6.664 0.082 303.000 0.000 0.000 0.000 0.000 0.239 12.260 81.430 6.007 0.065 306.000 0.000 0.000 0.000 0.000 0.224 12.032 82.290 5.405 0.050 309.000 0.000 0.000 0.000 0.000 0.208 11.836 82.998 4.920 0.038 312.000 0.000 0.000 0.000 0.000 0.195 11.665 83.579 4.533 0.028 315.000 0.000 0.000 0.000 0.000 0.185 11.537 83.986 4.271 0.021 318.000 0.000 0.000 0.000 0.000 0.178 11.441 84.277 4.087 0.016 321.000 0.000 0.000 0.000 0.000 0.173 11.340 84.512 3.962 0.013 324.000 0.000 0.000 0.000 0.000 0.169 11.260 84.670 3.891 0.011 327.000 0.000 0.000 0.000 0.000 0.165 11.169 84.807 3.849 0.010 330.000 0.000 0.000 0.000 0.000 0.162 11.064 84.936 3.830 0.009 333.000 0.000 0.000 0.000 0.000 0.158 10.954 85.048 3.831 0.009 336.000 0.000 0.000 0.000 0.000 0.154 10.842 85.146 3.850 0.009 339.000 0.000 0.000 0.000 0.000 0.150 10.721 85.248 3.872 0.009 342.000 0.000 0.000 0.000 0.000 0.146 10.604 85.338 3.903 0.009 345.000 0.000 0.000 0.000 0.000 0.142 10.477 85.410 3.961 0.010 348.000 0.000 0.000 0.000 0.000 0.138 10.339 85.499 4.014 0.011 351.000 0.000 0.000 0.000 0.000 0.135 10.198 85.591 4.065 0.012 354.000 0.000 0.000 0.000 0.000 0.131 10.051 85.633 4.172 0.014 357.000 0.000 0.000 0.000 0.000 0.128 10.007 85.593 4.256 0.016 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 243.00 * 4 3 S *-6.2601D-04 246.00 * 4 3 S *-7.0481D-04 249.00 * 4 3 S *-1.2217D-03 252.00 * 4 3 S *-1.3513D-03 255.00 * 4 3 S *-1.3093D-03 258.00 * 4 +3 S + + + + + + + + *-1.3187D-03 261.00 * 4 3 TE *-9.6060D-04 264.00 * 4 3 S *-5.0064D-04 267.00 * 4 3 S *-3.0665D-04 270.00 * 4 3 S * 2.6832D-05 273.00 * 4 3 S * 4.9622D-04 276.00 * 4 3 S *-7.0388D-04 279.00 * 4 3 S *-6.6613D-04 282.00 * 4 3 S *-9.0605D-04 285.00 * 4 3 TE *-1.1612D-03 288.00 * 4 + 3 S + + + + + + + + *-1.3416D-03 291.00 * 4 3 S *-1.8246D-03 294.00 * 4 3 S *-1.8545D-03 297.00 * 4 3 S *-2.1776D-03 300.00 * 4 3 S *-2.0537D-03 303.00 * 4 3 TE *-2.0773D-03 306.00 * 4 3 S *-2.4680D-03 309.00 * 4 3 TE *-2.2160D-03 312.00 * 4 3 S *-2.2065D-03 315.00 * 4 3 S *-1.9390D-03 318.00 *2 4 + + + 3 + S + + + + + *-1.7417D-03 321.00 *2 4 3 S *-1.8904D-03 324.00 *2 4 3 S *-1.7437D-03 327.00 *2 4 3 S *-1.9513D-03 330.00 *2 4 3 S *-1.5866D-03 333.00 *2 4 3 S *-1.4577D-03 336.00 *2 4 3 S *-2.1115D-03 339.00 *2 4 3 S *-1.6835D-03 342.00 * 4 3 S *-2.6216D-03 345.00 * 4 3 S *-1.7197D-03 348.00 * 4 + + 3 TE + + + + + + + *-1.8447D-03 351.00 * 4 3 S *-2.0716D-03 354.00 * 4 3 S *-1.7054D-03 357.00 * 4 3 S *-2.0988D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 1.7488D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 0.000 0.000 0.013 2.692 75.911 20.648 0.736 246.000 0.000 0.000 0.000 0.000 0.014 2.821 76.943 19.629 0.594 249.000 0.000 0.000 0.000 0.000 0.015 2.889 77.400 19.174 0.523 252.000 0.000 0.000 0.000 0.000 0.015 2.896 77.431 19.150 0.508 255.000 0.000 0.000 0.000 0.000 0.015 2.859 77.195 19.397 0.534 258.000 0.000 0.000 0.000 0.000 0.014 2.784 76.598 19.994 0.610 261.000 0.000 0.000 0.000 0.000 0.013 2.687 75.451 21.092 0.757 264.000 0.000 0.000 0.000 0.000 0.012 2.567 73.942 22.516 0.963 267.000 0.000 0.000 0.000 0.000 0.011 2.453 72.566 23.804 1.166 270.000 0.000 0.000 0.000 0.000 0.010 2.360 71.503 24.798 1.329 273.000 0.000 0.000 0.000 0.000 0.009 2.284 70.612 25.644 1.451 276.000 0.000 0.000 0.000 0.000 0.008 2.206 69.936 26.304 1.546 279.000 0.000 0.000 0.000 0.000 0.007 2.155 69.221 26.992 1.625 282.000 0.000 0.000 0.000 0.000 0.007 2.131 68.497 27.668 1.697 285.000 0.000 0.000 0.000 0.000 0.008 2.130 67.798 28.303 1.762 288.000 0.000 0.000 0.000 0.000 0.008 2.148 67.371 28.675 1.798 291.000 0.000 0.000 0.000 0.000 0.009 2.208 67.116 28.854 1.812 294.000 0.000 0.000 0.000 0.000 0.010 2.301 67.204 28.701 1.783 297.000 0.000 0.000 0.000 0.000 0.011 2.379 68.300 27.667 1.642 300.000 0.000 0.000 0.000 0.000 0.011 2.422 70.326 25.835 1.407 303.000 0.000 0.000 0.000 0.000 0.011 2.458 72.583 23.806 1.143 306.000 0.000 0.000 0.000 0.000 0.010 2.460 74.794 21.842 0.894 309.000 0.000 0.000 0.000 0.000 0.010 2.458 76.646 20.201 0.685 312.000 0.000 0.000 0.000 0.000 0.009 2.454 78.171 18.849 0.516 315.000 0.000 0.000 0.000 0.000 0.009 2.448 79.234 17.915 0.395 318.000 0.000 0.000 0.000 0.000 0.009 2.442 79.993 17.249 0.308 321.000 0.000 0.000 0.000 0.000 0.008 2.430 80.527 16.786 0.248 324.000 0.000 0.000 0.000 0.000 0.008 2.418 80.847 16.517 0.210 327.000 0.000 0.000 0.000 0.000 0.008 2.401 81.052 16.355 0.185 330.000 0.000 0.000 0.000 0.000 0.008 2.378 81.171 16.273 0.170 333.000 0.000 0.000 0.000 0.000 0.008 2.353 81.211 16.266 0.162 336.000 0.000 0.000 0.000 0.000 0.007 2.325 81.186 16.321 0.160 339.000 0.000 0.000 0.000 0.000 0.007 2.295 81.148 16.386 0.163 342.000 0.000 0.000 0.000 0.000 0.007 2.266 81.069 16.487 0.171 345.000 0.000 0.000 0.000 0.000 0.007 2.232 80.897 16.681 0.184 348.000 0.000 0.000 0.000 0.000 0.007 2.196 80.743 16.853 0.201 351.000 0.000 0.000 0.000 0.000 0.006 2.159 80.590 17.019 0.225 354.000 0.000 0.000 0.000 0.000 0.006 2.118 80.240 17.381 0.254 357.000 0.000 0.000 0.000 0.000 0.006 2.102 79.929 17.670 0.293 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 243.00 *5 * S * 8.4502D-05 246.00 *5 43 S * 4.4431D-04 249.00 * 43 S * 4.1808D-04 252.00 * 43 S * 2.8394D-04 255.00 * 43 S * 4.3960D-04 258.00 * 43 + S + + + + + + + + * 9.9381D-05 261.00 * * S * 1.0158D-05 264.00 * * S *-4.4381D-05 267.00 * 34 S * 1.2427D-04 270.00 *5 34 S * 4.3708D-05 273.00 *5 34 S * 1.7129D-04 276.00 *5 3 4 S * 1.9683D-04 279.00 *5 3 4 S * 9.8778D-05 282.00 * 5 3 4 S *-4.6131D-05 285.00 * 5 3 4 S *-4.5168D-04 288.00 * 5 3 +4 +S + + + + + + + *-4.6200D-04 291.00 * 5 3 4 S *-4.0321D-04 294.00 * 5 3 4 TE *-6.1924D-04 297.00 * 5 3 4 S *-5.1452D-04 300.00 * 5 3 4 S *-7.9242D-05 303.00 * 5 3 4 S *-1.8714D-04 306.00 *5 * S * 4.7134D-04 309.00 *5 43 S * 1.0727D-03 312.00 *5 4 3 S * 1.4835D-03 315.00 *5 4 3 S * 1.6885D-03 318.00 *5 + 4 +3 + S + + + + + + * 2.4792D-03 321.00 * 4 3 S * 2.6489D-03 324.00 * 4 3 S * 2.8368D-03 327.00 * 4 3 S * 3.0702D-03 330.00 * 4 3 ET * 3.1622D-03 333.00 * 4 3 ET * 2.8439D-03 336.00 * 4 3 S * 3.0178D-03 339.00 * 4 3 S * 2.6179D-03 342.00 * 4 3 S * 3.0470D-03 345.00 * 4 3 S * 1.8921D-03 348.00 * + 3 + S + + + + + + + * 1.6536D-03 351.00 * 4 3 S * 2.0043D-03 354.00 * 4 3 S * 8.7024D-04 357.00 * 43 S * 1.0260D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 1.6677D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 0.000 0.000 0.001 0.471 47.495 46.155 5.878 246.000 0.000 0.000 0.000 0.000 0.001 0.508 49.501 45.116 4.874 249.000 0.000 0.000 0.000 0.000 0.001 0.527 50.461 44.662 4.349 252.000 0.000 0.000 0.000 0.000 0.001 0.529 50.559 44.675 4.236 255.000 0.000 0.000 0.000 0.000 0.001 0.519 50.088 44.967 4.425 258.000 0.000 0.000 0.000 0.000 0.001 0.498 48.914 45.617 4.970 261.000 0.000 0.000 0.000 0.000 0.001 0.466 46.799 46.740 5.994 264.000 0.000 0.000 0.000 0.000 0.001 0.429 44.172 48.055 7.342 267.000 0.000 0.000 0.000 0.000 0.000 0.396 41.900 49.106 8.597 270.000 0.000 0.000 0.000 0.000 0.000 0.372 40.233 49.851 9.545 273.000 0.000 0.000 0.000 0.000 0.000 0.352 38.926 50.507 10.213 276.000 0.000 0.000 0.000 0.000 0.000 0.335 37.955 51.003 10.706 279.000 0.000 0.000 0.000 0.000 0.000 0.323 37.017 51.571 11.090 282.000 0.000 0.000 0.000 0.000 0.000 0.315 36.126 52.134 11.426 285.000 0.000 0.000 0.000 0.000 0.000 0.311 35.311 52.665 11.713 288.000 0.000 0.000 0.000 0.000 0.000 0.311 34.841 52.982 11.866 291.000 0.000 0.000 0.000 0.000 0.000 0.319 34.605 53.152 11.924 294.000 0.000 0.000 0.000 0.000 0.000 0.334 34.795 53.091 11.781 297.000 0.000 0.000 0.000 0.000 0.000 0.353 36.180 52.361 11.105 300.000 0.000 0.000 0.000 0.000 0.000 0.374 38.798 50.921 9.906 303.000 0.000 0.000 0.000 0.000 0.000 0.398 41.976 49.187 8.438 306.000 0.000 0.000 0.000 0.000 0.000 0.417 45.348 47.312 6.922 309.000 0.000 0.000 0.000 0.000 0.000 0.435 48.435 45.607 5.523 312.000 0.000 0.000 0.000 0.000 0.000 0.450 51.162 44.075 4.313 315.000 0.000 0.000 0.000 0.000 0.000 0.460 53.189 42.965 3.386 318.000 0.000 0.000 0.000 0.000 0.000 0.467 54.703 42.142 2.687 321.000 0.000 0.000 0.000 0.000 0.000 0.471 55.786 41.546 2.196 324.000 0.000 0.000 0.000 0.000 0.000 0.473 56.452 41.205 1.870 327.000 0.000 0.000 0.000 0.000 0.000 0.472 56.874 41.001 1.653 330.000 0.000 0.000 0.000 0.000 0.000 0.468 57.102 40.901 1.529 333.000 0.000 0.000 0.000 0.000 0.000 0.464 57.168 40.910 1.458 336.000 0.000 0.000 0.000 0.000 0.000 0.458 57.096 41.007 1.439 339.000 0.000 0.000 0.000 0.000 0.000 0.451 56.978 41.107 1.464 342.000 0.000 0.000 0.000 0.000 0.000 0.444 56.774 41.251 1.531 345.000 0.000 0.000 0.000 0.000 0.000 0.435 56.389 41.541 1.635 348.000 0.000 0.000 0.000 0.000 0.000 0.426 56.018 41.775 1.781 351.000 0.000 0.000 0.000 0.000 0.000 0.417 55.630 41.972 1.980 354.000 0.000 0.000 0.000 0.000 0.000 0.406 54.891 42.481 2.222 357.000 0.000 0.000 0.000 0.000 0.000 0.399 54.232 42.835 2.533 1 COMPARISON SPECTRA NUMBER 13 RESIDUAL 243.00 * 5 3 4 S *-2.5536D-05 246.00 * 5 3 4 S *-3.3413D-04 249.00 *5 3 4 S *-8.2440D-05 252.00 *5 3 4 S *-5.0994D-05 255.00 *5 3 4 S *-1.5128D-04 258.00 *5 3 4 + S + + + + + + + + *-6.0987D-05 261.00 *5 3 4 S *-2.2530D-04 264.00 *5 3 4 S *-1.0244D-04 267.00 * * 4 S *-2.3369D-04 270.00 * 53 4 S *-1.5823D-04 273.00 * * 4 S *-1.0918D-04 276.00 * * 4 S *-3.3522D-04 279.00 * * 4 S *-3.5199D-04 282.00 * * 4 S *-4.0638D-04 285.00 * 35 4 S *-2.9510D-04 288.00 * 35 + 4 + S + + + + + + + *-3.6332D-04 291.00 * 35 4 S *-4.3330D-04 294.00 * 35 4 S *-1.7689D-04 297.00 * * 4 S *-2.7037D-04 300.00 * * 4 S *-2.2641D-04 303.00 * 5 3 4 S *-2.8340D-04 306.00 * 5 3 4 S * 4.5654D-06 309.00 * 5 3 4 S *-3.4954D-04 312.00 * 5 3 4 S * 6.0089D-05 315.00 * 5 3 4 S *-4.8075D-05 318.00 * 5 + 3 4+ + S + + + + + + *-6.6545D-04 321.00 *5 3 4 S *-1.5888D-04 324.00 *5 3 4 S *-5.7647D-05 327.00 *5 3 4 S *-3.5172D-04 330.00 *5 3 4 S *-3.9640D-04 333.00 *5 3 4 S *-4.3521D-04 336.00 *5 3 4 S *-4.7329D-04 339.00 *5 3 4 S * 1.0471D-04 342.00 *5 3 4 S *-3.5900D-04 345.00 *5 3 4 S *-4.4908D-04 348.00 * 3 + 4 +S + + + + + + + *-2.3459D-04 351.00 * 3 4 S *-2.2675D-04 354.00 * 3 4 S *-4.9809D-04 357.00 * 3 4 S *-2.3668D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 13 = 3.1582D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 0.000 0.000 0.000 0.164 30.827 55.782 13.227 246.000 0.000 0.000 0.000 0.000 0.000 0.181 32.851 55.752 11.216 249.000 0.000 0.000 0.000 0.000 0.000 0.190 33.869 55.819 10.121 252.000 0.000 0.000 0.000 0.000 0.000 0.191 33.996 55.936 9.877 255.000 0.000 0.000 0.000 0.000 0.000 0.187 33.517 56.030 10.267 258.000 0.000 0.000 0.000 0.000 0.000 0.177 32.317 56.120 11.386 261.000 0.000 0.000 0.000 0.000 0.000 0.162 30.219 56.199 13.420 264.000 0.000 0.000 0.000 0.000 0.000 0.145 27.721 56.157 15.977 267.000 0.000 0.000 0.000 0.000 0.000 0.130 25.648 55.974 18.247 270.000 0.000 0.000 0.000 0.000 0.000 0.120 24.185 55.801 19.894 273.000 0.000 0.000 0.000 0.000 0.000 0.112 23.091 55.790 21.007 276.000 0.000 0.000 0.000 0.000 0.000 0.106 22.296 55.790 21.808 279.000 0.000 0.000 0.000 0.000 0.000 0.101 21.563 55.938 22.398 282.000 0.000 0.000 0.000 0.000 0.000 0.098 20.883 56.118 22.902 285.000 0.000 0.000 0.000 0.000 0.000 0.096 20.275 56.310 23.319 288.000 0.000 0.000 0.000 0.000 0.000 0.096 19.931 56.437 23.536 291.000 0.000 0.000 0.000 0.000 0.000 0.098 19.763 56.526 23.613 294.000 0.000 0.000 0.000 0.000 0.000 0.103 19.919 56.594 23.384 297.000 0.000 0.000 0.000 0.000 0.000 0.110 20.989 56.563 22.339 300.000 0.000 0.000 0.000 0.000 0.000 0.119 23.071 56.384 20.425 303.000 0.000 0.000 0.000 0.000 0.000 0.131 25.746 56.177 17.945 306.000 0.000 0.000 0.000 0.000 0.000 0.142 28.761 55.875 15.222 309.000 0.000 0.000 0.000 0.000 0.000 0.153 31.710 55.599 12.538 312.000 0.000 0.000 0.000 0.000 0.000 0.163 34.469 55.293 10.075 315.000 0.000 0.000 0.000 0.000 0.000 0.170 36.636 55.107 8.086 318.000 0.000 0.000 0.000 0.000 0.000 0.176 38.323 54.974 6.527 321.000 0.000 0.000 0.000 0.000 0.000 0.179 39.559 54.861 5.400 324.000 0.000 0.000 0.000 0.000 0.000 0.181 40.346 54.838 4.634 327.000 0.000 0.000 0.000 0.000 0.000 0.182 40.856 54.845 4.117 330.000 0.000 0.000 0.000 0.000 0.000 0.181 41.136 54.865 3.818 333.000 0.000 0.000 0.000 0.000 0.000 0.180 41.232 54.943 3.646 336.000 0.000 0.000 0.000 0.000 0.000 0.177 41.168 55.057 3.598 339.000 0.000 0.000 0.000 0.000 0.000 0.174 41.039 55.132 3.655 342.000 0.000 0.000 0.000 0.000 0.000 0.171 40.806 55.208 3.815 345.000 0.000 0.000 0.000 0.000 0.000 0.167 40.381 55.393 4.059 348.000 0.000 0.000 0.000 0.000 0.000 0.163 39.953 55.480 4.403 351.000 0.000 0.000 0.000 0.000 0.000 0.159 39.489 55.478 4.874 354.000 0.000 0.000 0.000 0.000 0.000 0.153 38.678 55.739 5.429 357.000 0.000 0.000 0.000 0.000 0.000 0.150 37.926 55.780 6.143 1 COMPARISON SPECTRA NUMBER 14 RESIDUAL 243.00 * 5 3 4 S *-8.4753D-04 246.00 * 5 3 4 S *-9.7318D-04 249.00 * 5 3 4 S *-1.1854D-03 252.00 *5 3 4 S *-1.0052D-03 255.00 *5 3 4 TE *-9.5754D-04 258.00 *5 3 4 + S + + + + + + + + *-6.2751D-04 261.00 * 53 4 S *-4.9649D-04 264.00 * * 4 S *-3.4909D-04 267.00 * * 4 S *-1.8985D-04 270.00 * 35 4 S *-1.6045D-04 273.00 * 35 4 S * 1.8214D-04 276.00 * 35 4 S * 8.3252D-04 279.00 * 3 5 4 S * 9.5271D-04 282.00 * 3 5 4 S * 1.2010D-03 285.00 * 3 5 4 S * 1.6388D-03 288.00 * 3 5 + 4 + ET + + + + + + + * 1.6121D-03 291.00 * 3 5 4 S * 1.6243D-03 294.00 * 3 5 4 ET * 1.5718D-03 297.00 * 3 5 4 S * 1.6243D-03 300.00 * 3 5 4 S * 1.5403D-03 303.00 * * 4 S * 1.0112D-03 306.00 * 5 3 4 S * 5.3347D-04 309.00 * 5 3 4 S * 1.5185D-04 312.00 * 5 3 4 S *-2.4191D-04 315.00 * 5 3 4 S *-1.0684D-03 318.00 * 5 +3 4+ + S + + + + + + *-9.4531D-04 321.00 * 5 3 4 S *-1.9012D-03 324.00 * 5 3 4 S *-2.0022D-03 327.00 *5 3 4 S *-2.2791D-03 330.00 *5 3 4 S *-1.9826D-03 333.00 *5 3 4 S *-2.2413D-03 336.00 *5 3 4 S *-1.8038D-03 339.00 *5 3 4 S *-1.7103D-03 342.00 *5 3 4 S *-1.0931D-03 345.00 *5 3 4 S *-1.2524D-03 348.00 *5 3 + 4 + + + + + + + + *-8.7203D-04 351.00 *5 3 4 TE *-4.4894D-04 354.00 * 3 4 S *-4.4620D-04 357.00 * 3 4 S *-1.3436D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 14 = 1.3242D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 0.000 0.000 0.000 0.121 26.751 57.136 15.991 246.000 0.000 0.000 0.000 0.000 0.000 0.134 28.707 57.504 13.655 249.000 0.000 0.000 0.000 0.000 0.000 0.141 29.706 57.786 12.367 252.000 0.000 0.000 0.000 0.000 0.000 0.142 29.837 57.945 12.076 255.000 0.000 0.000 0.000 0.000 0.000 0.139 29.372 57.955 12.534 258.000 0.000 0.000 0.000 0.000 0.000 0.131 28.207 57.817 13.846 261.000 0.000 0.000 0.000 0.000 0.000 0.119 26.190 57.488 16.203 264.000 0.000 0.000 0.000 0.000 0.000 0.105 23.818 56.951 19.125 267.000 0.000 0.000 0.000 0.000 0.000 0.094 21.875 56.348 21.682 270.000 0.000 0.000 0.000 0.000 0.000 0.086 20.519 55.880 23.515 273.000 0.000 0.000 0.000 0.000 0.000 0.080 19.519 55.662 24.739 276.000 0.000 0.000 0.000 0.000 0.000 0.075 18.797 55.515 25.613 279.000 0.000 0.000 0.000 0.000 0.000 0.072 18.139 55.540 26.249 282.000 0.000 0.000 0.000 0.000 0.000 0.069 17.533 55.611 26.787 285.000 0.000 0.000 0.000 0.000 0.000 0.068 16.994 55.708 27.230 288.000 0.000 0.000 0.000 0.000 0.000 0.068 16.691 55.783 27.458 291.000 0.000 0.000 0.000 0.000 0.000 0.069 16.544 55.849 27.538 294.000 0.000 0.000 0.000 0.000 0.000 0.073 16.685 55.954 27.288 297.000 0.000 0.000 0.000 0.000 0.000 0.078 17.643 56.119 26.160 300.000 0.000 0.000 0.000 0.000 0.000 0.086 19.522 56.314 24.078 303.000 0.000 0.000 0.000 0.000 0.000 0.095 21.974 56.593 21.338 306.000 0.000 0.000 0.000 0.000 0.000 0.104 24.786 56.835 18.275 309.000 0.000 0.000 0.000 0.000 0.000 0.113 27.590 57.099 15.198 312.000 0.000 0.000 0.000 0.000 0.000 0.121 30.260 57.296 12.323 315.000 0.000 0.000 0.000 0.000 0.000 0.127 32.396 57.515 9.962 318.000 0.000 0.000 0.000 0.000 0.000 0.133 34.079 57.702 8.086 321.000 0.000 0.000 0.000 0.000 0.000 0.136 35.325 57.821 6.718 324.000 0.000 0.000 0.000 0.000 0.000 0.138 36.126 57.956 5.781 327.000 0.000 0.000 0.000 0.000 0.000 0.138 36.649 58.068 5.145 330.000 0.000 0.000 0.000 0.000 0.000 0.138 36.937 58.148 4.777 333.000 0.000 0.000 0.000 0.000 0.000 0.137 37.041 58.259 4.563 336.000 0.000 0.000 0.000 0.000 0.000 0.135 36.983 58.379 4.503 339.000 0.000 0.000 0.000 0.000 0.000 0.133 36.855 58.439 4.573 342.000 0.000 0.000 0.000 0.000 0.000 0.130 36.621 58.480 4.769 345.000 0.000 0.000 0.000 0.000 0.000 0.127 36.197 58.607 5.069 348.000 0.000 0.000 0.000 0.000 0.000 0.124 35.765 58.620 5.492 351.000 0.000 0.000 0.000 0.000 0.000 0.120 35.290 58.521 6.068 354.000 0.000 0.000 0.000 0.000 0.000 0.116 34.484 58.656 6.743 357.000 0.000 0.000 0.000 0.000 0.000 0.113 33.727 58.549 7.611 1 COMPARISON SPECTRA NUMBER 15 RESIDUAL 243.00 * 3 5 4 S *-1.4194D-04 246.00 * 3 5 4 S * 2.5022D-04 249.00 * 3 5 4 S * 5.0721D-04 252.00 * 35 4 S * 5.8817D-04 255.00 * 35 4 S * 5.1906D-04 258.00 *3 5 4 + S + + + + + + + + * 3.9766D-04 261.00 *3 5 4 S * 4.4100D-04 264.00 *3 5 4 S * 3.6796D-04 267.00 *3 5 4 S * 2.5117D-04 270.00 *3 54 S *-3.1118D-05 273.00 *3 54 S *-6.0603D-05 276.00 *3 5 4 S *-1.0022D-04 279.00 *3 54 S *-5.1755D-05 282.00 *3 54 S *-8.3593D-05 285.00 * 3 54 S * 7.4108D-07 288.00 * 3 + 54 + S + + + + + + + * 1.9137D-06 291.00 * 3 54 S * 2.0651D-04 294.00 * 3 54 S * 1.4130D-04 297.00 * 3 5 4 S * 2.7333D-04 300.00 * 3 5 4 S * 1.6557D-04 303.00 * 3 5 4 S * 9.7544D-05 306.00 * 3 5 4 S * 1.7988D-04 309.00 * 3 5 4 S * 1.0429D-04 312.00 * 3 5 4 S *-4.1240D-05 315.00 * * 4 S *-7.8448D-05 318.00 * 53 + 4 + S+ + + + + + + *-1.8134D-04 321.00 * 5 3 4 S *-5.3405D-05 324.00 * 5 3 4 S *-3.4294D-04 327.00 * 5 3 4 S *-2.3072D-05 330.00 * 5 3 4 S *-2.3061D-04 333.00 * 5 3 4 S *-2.7294D-05 336.00 * 5 3 4 S *-2.3350D-04 339.00 * 5 3 4 S *-6.5837D-04 342.00 * 5 3 4 S *-6.6989D-04 345.00 * 5 3 4 S * 5.4771D-05 348.00 * 53 +4 S + + + + + + + + *-1.5783D-04 351.00 *5 3 4 S *-4.9675D-04 354.00 *53 4 S * 4.2307D-04 357.00 ** 4 S *-2.8427D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 15 = 3.1414D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 0.000 0.000 0.000 0.033 13.770 56.172 30.025 246.000 0.000 0.000 0.000 0.000 0.000 0.037 15.236 58.291 26.435 249.000 0.000 0.000 0.000 0.000 0.000 0.040 16.035 59.574 24.351 252.000 0.000 0.000 0.000 0.000 0.000 0.040 16.161 59.941 23.858 255.000 0.000 0.000 0.000 0.000 0.000 0.039 15.804 59.557 24.600 258.000 0.000 0.000 0.000 0.000 0.000 0.036 14.909 58.362 26.693 261.000 0.000 0.000 0.000 0.000 0.000 0.032 13.420 56.262 30.286 264.000 0.000 0.000 0.000 0.000 0.000 0.027 11.768 53.739 34.466 267.000 0.000 0.000 0.000 0.000 0.000 0.024 10.485 51.583 37.908 270.000 0.000 0.000 0.000 0.000 0.000 0.021 9.631 50.091 40.257 273.000 0.000 0.000 0.000 0.000 0.000 0.019 9.032 49.193 41.756 276.000 0.000 0.000 0.000 0.000 0.000 0.018 8.611 48.572 42.799 279.000 0.000 0.000 0.000 0.000 0.000 0.017 8.245 48.216 43.522 282.000 0.000 0.000 0.000 0.000 0.000 0.016 7.916 47.953 44.115 285.000 0.000 0.000 0.000 0.000 0.000 0.016 7.629 47.765 44.590 288.000 0.000 0.000 0.000 0.000 0.000 0.016 7.471 47.685 44.828 291.000 0.000 0.000 0.000 0.000 0.000 0.016 7.396 47.684 44.904 294.000 0.000 0.000 0.000 0.000 0.000 0.017 7.478 47.895 44.610 297.000 0.000 0.000 0.000 0.000 0.000 0.019 8.009 48.655 43.317 300.000 0.000 0.000 0.000 0.000 0.000 0.021 9.083 50.037 40.859 303.000 0.000 0.000 0.000 0.000 0.000 0.024 10.568 51.979 37.430 306.000 0.000 0.000 0.000 0.000 0.000 0.027 12.390 54.261 33.322 309.000 0.000 0.000 0.000 0.000 0.000 0.031 14.360 56.757 28.853 312.000 0.000 0.000 0.000 0.000 0.000 0.034 16.384 59.246 24.336 315.000 0.000 0.000 0.000 0.000 0.000 0.037 18.134 61.489 20.340 318.000 0.000 0.000 0.000 0.000 0.000 0.040 19.603 63.391 16.966 321.000 0.000 0.000 0.000 0.000 0.000 0.042 20.739 64.833 14.387 324.000 0.000 0.000 0.000 0.000 0.000 0.043 21.507 65.896 12.554 327.000 0.000 0.000 0.000 0.000 0.000 0.044 22.026 66.652 11.279 330.000 0.000 0.000 0.000 0.000 0.000 0.044 22.320 67.108 10.528 333.000 0.000 0.000 0.000 0.000 0.000 0.043 22.446 67.424 10.086 336.000 0.000 0.000 0.000 0.000 0.000 0.043 22.417 67.584 9.956 339.000 0.000 0.000 0.000 0.000 0.000 0.042 22.307 67.555 10.096 342.000 0.000 0.000 0.000 0.000 0.000 0.041 22.091 67.374 10.494 345.000 0.000 0.000 0.000 0.000 0.000 0.040 21.716 67.152 11.092 348.000 0.000 0.000 0.000 0.000 0.000 0.039 21.312 66.713 11.936 351.000 0.000 0.000 0.000 0.000 0.000 0.037 20.851 66.035 13.077 354.000 0.000 0.000 0.000 0.000 0.000 0.035 20.147 65.448 14.370 357.000 0.000 0.000 0.000 0.000 0.000 0.034 19.454 64.499 16.013 1 COMPARISON SPECTRA NUMBER 16 RESIDUAL 243.00 *3 4 5 ET * 7.4740D-04 246.00 *3 * S * 6.2337D-04 249.00 * 54 S * 8.6722D-04 252.00 * 54 S * 8.2636D-04 255.00 * 54 S * 8.2281D-04 258.00 * * + S + + + + + + + + * 6.9305D-04 261.00 * * S * 4.6414D-04 264.00 * 4 5 S * 1.0423D-04 267.00 * 4 5 S * 1.0915D-04 270.00 * 4 5 S *-3.9153D-05 273.00 * 4 5 S *-9.0670D-04 276.00 * 4 5 S *-7.0652D-04 279.00 * 4 5 S *-9.1745D-04 282.00 * 4 5 S *-9.7984D-04 285.00 * 4 5 S *-9.0367D-04 288.00 * + + +S + + + + + + *-8.6347D-04 291.00 * 4 5 S *-9.0933D-04 294.00 * 4 5 S *-9.0570D-04 297.00 * 4 5 S *-6.6127D-04 300.00 * 4 5 S *-9.8641D-04 303.00 *3 4 5 S *-2.1746D-04 306.00 *3 4 5 S * 5.5120D-05 309.00 *3 45 S * 1.8667D-04 312.00 *3 5 4 S * 2.2811D-04 315.00 *3 5 4 S * 6.6817D-04 318.00 * 3 5 + 4 + S + + + + + + + * 8.4783D-04 321.00 * 3 5 4 S * 1.2817D-03 324.00 * 3 5 4 S * 1.3897D-03 327.00 * 3 5 4 S * 1.5507D-03 330.00 * 3 5 4 S * 1.3495D-03 333.00 * 3 5 4 S * 1.6246D-03 336.00 * 3 5 4 S * 1.3915D-03 339.00 * 3 5 4 S * 1.2309D-03 342.00 *3 5 4 S * 7.4012D-04 345.00 *3 5 4 S * 1.0611D-03 348.00 *3 5 4+ S + + + + + + + + * 9.3490D-04 351.00 *3 5 4 S * 2.0928D-04 354.00 * 5 4 S * 6.2670D-04 357.00 * 5 4 S * 4.0796D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 16 = 9.3723D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 0.000 0.000 0.000 0.006 5.199 44.619 50.176 246.000 0.000 0.000 0.000 0.000 0.000 0.007 5.978 48.112 45.903 249.000 0.000 0.000 0.000 0.000 0.000 0.008 6.436 50.301 43.255 252.000 0.000 0.000 0.000 0.000 0.000 0.008 6.520 50.873 42.599 255.000 0.000 0.000 0.000 0.000 0.000 0.007 6.322 50.119 43.552 258.000 0.000 0.000 0.000 0.000 0.000 0.007 5.827 47.990 46.176 261.000 0.000 0.000 0.000 0.000 0.000 0.006 5.048 44.524 50.422 264.000 0.000 0.000 0.000 0.000 0.000 0.005 4.243 40.758 54.994 267.000 0.000 0.000 0.000 0.000 0.000 0.004 3.656 37.839 58.501 270.000 0.000 0.000 0.000 0.000 0.000 0.003 3.285 35.942 60.770 273.000 0.000 0.000 0.000 0.000 0.000 0.003 3.038 34.806 62.154 276.000 0.000 0.000 0.000 0.000 0.000 0.003 2.868 34.036 63.093 279.000 0.000 0.000 0.000 0.000 0.000 0.003 2.727 33.554 63.716 282.000 0.000 0.000 0.000 0.000 0.000 0.003 2.604 33.179 64.215 285.000 0.000 0.000 0.000 0.000 0.000 0.002 2.498 32.895 64.605 288.000 0.000 0.000 0.000 0.000 0.000 0.002 2.440 32.763 64.795 291.000 0.000 0.000 0.000 0.000 0.000 0.003 2.413 32.734 64.850 294.000 0.000 0.000 0.000 0.000 0.000 0.003 2.446 32.962 64.589 297.000 0.000 0.000 0.000 0.000 0.000 0.003 2.651 33.884 63.462 300.000 0.000 0.000 0.000 0.000 0.000 0.003 3.077 35.660 61.260 303.000 0.000 0.000 0.000 0.000 0.000 0.004 3.700 38.290 58.006 306.000 0.000 0.000 0.000 0.000 0.000 0.005 4.521 41.656 53.818 309.000 0.000 0.000 0.000 0.000 0.000 0.006 5.492 45.665 48.837 312.000 0.000 0.000 0.000 0.000 0.000 0.007 6.586 50.107 43.300 315.000 0.000 0.000 0.000 0.000 0.000 0.007 7.634 54.460 37.898 318.000 0.000 0.000 0.000 0.000 0.000 0.008 8.595 58.473 32.924 321.000 0.000 0.000 0.000 0.000 0.000 0.009 9.391 61.765 28.834 324.000 0.000 0.000 0.000 0.000 0.000 0.009 9.970 64.265 25.756 327.000 0.000 0.000 0.000 0.000 0.000 0.010 10.380 66.084 23.526 330.000 0.000 0.000 0.000 0.000 0.000 0.010 10.623 67.191 22.176 333.000 0.000 0.000 0.000 0.000 0.000 0.010 10.742 67.884 21.364 336.000 0.000 0.000 0.000 0.000 0.000 0.010 10.742 68.133 21.115 339.000 0.000 0.000 0.000 0.000 0.000 0.010 10.667 67.958 21.366 342.000 0.000 0.000 0.000 0.000 0.000 0.009 10.505 67.400 22.086 345.000 0.000 0.000 0.000 0.000 0.000 0.009 10.239 66.608 23.145 348.000 0.000 0.000 0.000 0.000 0.000 0.009 9.935 65.429 24.627 351.000 0.000 0.000 0.000 0.000 0.000 0.008 9.579 63.823 26.590 354.000 0.000 0.000 0.000 0.000 0.000 0.008 9.098 62.176 28.719 357.000 0.000 0.000 0.000 0.000 0.000 0.007 8.607 60.032 31.354 1 COMPARISON SPECTRA NUMBER 17 RESIDUAL 243.00 * 4 5 S * 1.0904D-03 246.00 * 4 5 S * 9.4861D-04 249.00 * 4 5 S * 5.7030D-04 252.00 * 4 5 S * 4.3897D-04 255.00 * 4 5 S * 3.6892D-04 258.00 * 4 5 +S + + + + + + + + * 4.1394D-04 261.00 * 4 5 S * 5.9721D-04 264.00 * 4 5 S * 4.2380D-04 267.00 * 4 5 S * 9.0528D-05 270.00 * 4 5 S * 4.7896D-04 273.00 * 4 5 S * 4.8165D-04 276.00 * 4 5 S * 8.6811D-05 279.00 * 4 5 S * 1.9147D-04 282.00 * 4 5 S * 3.3862D-04 285.00 * 4 5 S *-1.5202D-04 288.00 * 4 + + 5 + S + + + + + + * 1.5424D-04 291.00 * 4 5 S * 1.9735D-04 294.00 * 4 5 S * 2.2922D-04 297.00 * 4 5 S *-1.0669D-04 300.00 * 4 5 S *-4.0461D-06 303.00 * 4 5 S * 2.6485D-04 306.00 * 4 5 S *-5.0529D-04 309.00 * 4 5 S *-2.7456D-04 312.00 * 4 5 S *-6.1337D-04 315.00 * 4 5 S * 1.2687D-04 318.00 * 4+ +S + + + + + + + *-3.0799D-04 321.00 * 54 S *-3.6368D-04 324.00 * 5 4 S *-3.7613D-04 327.00 * 5 4 S *-2.6842D-04 330.00 * 5 4 S *-4.9175D-04 333.00 * 5 4 S *-3.6202D-04 336.00 * 5 4 S *-1.6182D-04 339.00 * 5 4 S *-2.5351D-04 342.00 * 5 4 S * 1.7473D-04 345.00 * 5 4 S *-1.3476D-05 348.00 * 5 4 +S + + + + + + + + *-1.3180D-04 351.00 * 5 4 S * 2.2027D-04 354.00 * 54 S *-1.4628D-04 357.00 * * S *-8.0973D-06 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 17 = 4.2162D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 0.000 0.000 0.000 0.001 1.998 31.774 66.228 246.000 0.000 0.000 0.000 0.000 0.000 0.001 2.364 35.267 62.367 249.000 0.000 0.000 0.000 0.000 0.000 0.002 2.592 37.552 59.854 252.000 0.000 0.000 0.000 0.000 0.000 0.002 2.638 38.150 59.211 255.000 0.000 0.000 0.000 0.000 0.000 0.002 2.540 37.331 60.127 258.000 0.000 0.000 0.000 0.000 0.000 0.001 2.299 35.100 62.599 261.000 0.000 0.000 0.000 0.000 0.000 0.001 1.936 31.643 66.420 264.000 0.000 0.000 0.000 0.000 0.000 0.001 1.579 28.113 70.308 267.000 0.000 0.000 0.000 0.000 0.000 0.001 1.331 25.525 73.144 270.000 0.000 0.000 0.000 0.000 0.000 0.001 1.179 23.905 74.916 273.000 0.000 0.000 0.000 0.000 0.000 0.001 1.081 22.951 75.967 276.000 0.000 0.000 0.000 0.000 0.000 0.001 1.015 22.314 76.671 279.000 0.000 0.000 0.000 0.000 0.000 0.001 0.961 21.912 77.126 282.000 0.000 0.000 0.000 0.000 0.000 0.000 0.914 21.600 77.485 285.000 0.000 0.000 0.000 0.000 0.000 0.000 0.875 21.362 77.763 288.000 0.000 0.000 0.000 0.000 0.000 0.000 0.854 21.250 77.896 291.000 0.000 0.000 0.000 0.000 0.000 0.000 0.844 21.223 77.932 294.000 0.000 0.000 0.000 0.000 0.000 0.001 0.857 21.404 77.739 297.000 0.000 0.000 0.000 0.000 0.000 0.001 0.935 22.154 76.910 300.000 0.000 0.000 0.000 0.000 0.000 0.001 1.100 23.636 75.263 303.000 0.000 0.000 0.000 0.000 0.000 0.001 1.351 25.906 72.743 306.000 0.000 0.000 0.000 0.000 0.000 0.001 1.696 28.958 69.345 309.000 0.000 0.000 0.000 0.000 0.000 0.001 2.129 32.817 65.053 312.000 0.000 0.000 0.000 0.000 0.000 0.001 2.653 37.415 59.930 315.000 0.000 0.000 0.000 0.000 0.000 0.002 3.197 42.274 54.528 318.000 0.000 0.000 0.000 0.000 0.000 0.002 3.736 47.103 49.159 321.000 0.000 0.000 0.000 0.000 0.000 0.002 4.212 51.351 44.434 324.000 0.000 0.000 0.000 0.000 0.000 0.002 4.582 54.747 40.669 327.000 0.000 0.000 0.000 0.000 0.000 0.002 4.858 57.319 37.821 330.000 0.000 0.000 0.000 0.000 0.000 0.003 5.026 58.924 36.047 333.000 0.000 0.000 0.000 0.000 0.000 0.003 5.116 59.925 34.957 336.000 0.000 0.000 0.000 0.000 0.000 0.003 5.126 60.259 34.613 339.000 0.000 0.000 0.000 0.000 0.000 0.002 5.078 59.971 34.948 342.000 0.000 0.000 0.000 0.000 0.000 0.002 4.971 59.120 35.907 345.000 0.000 0.000 0.000 0.000 0.000 0.002 4.802 57.903 37.293 348.000 0.000 0.000 0.000 0.000 0.000 0.002 4.603 56.191 39.203 351.000 0.000 0.000 0.000 0.000 0.000 0.002 4.369 53.960 41.669 354.000 0.000 0.000 0.000 0.000 0.000 0.002 4.079 51.676 44.243 357.000 0.000 0.000 0.000 0.000 0.000 0.002 3.782 48.889 47.328 1 COMPARISON SPECTRA NUMBER 18 RESIDUAL 243.00 * 4 5 S * 1.1910D-04 246.00 *4 5 S *-1.8470D-04 249.00 *4 5S *-5.7860D-04 252.00 *4 5 S *-8.1298D-04 255.00 *4 5S *-7.1150D-04 258.00 *4 5+ + + + + + + + + *-5.3934D-04 261.00 *4 5 S *-3.8308D-04 264.00 *4 5S *-1.8967D-04 267.00 *4 5S * 5.4371D-05 270.00 *4 5S * 1.4076D-04 273.00 *4 5S * 2.3436D-04 276.00 *4 5 S * 4.3530D-04 279.00 *4 5 S * 5.2778D-04 282.00 * 4 5 S * 5.2979D-04 285.00 * 4 5 S * 4.8661D-04 288.00 * 4 + + + 5 S + + + + + + * 3.5100D-04 291.00 * 4 5 S * 2.5167D-04 294.00 * 4 5 S * 4.3085D-04 297.00 * 4 5 S * 3.4721D-05 300.00 * 4 5 S *-1.2691D-04 303.00 * 4 5 S *-1.0995D-04 306.00 * 4 5 S *-5.2263D-04 309.00 * 4 5 S *-3.8219D-04 312.00 * 4 5 S *-6.1638D-04 315.00 * 4 5 TE *-8.1616D-04 318.00 * 4 + 5 TE + + + + + + + + *-7.5909D-04 321.00 * 4 5 S *-1.1333D-03 324.00 * 4 5 S *-1.0705D-03 327.00 * 4 5 S *-1.1922D-03 330.00 * 4 5 TE *-1.1641D-03 333.00 * 4 5 S *-1.0887D-03 336.00 * 4 5 S *-1.1245D-03 339.00 * 4 5 S *-7.8927D-04 342.00 * 4 5 S *-9.0192D-04 345.00 * 4 5 S *-8.2183D-04 348.00 * 4 5 S + + + + + + + + + *-7.8564D-04 351.00 *4 5S *-4.2977D-04 354.00 *4 5TE *-3.5281D-04 357.00 *4 5S *-3.4438D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 18 = 6.9331D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 0.000 0.000 0.000 0.000 0.175 10.892 88.934 246.000 0.000 0.000 0.000 0.000 0.000 0.000 0.215 12.587 87.198 249.000 0.000 0.000 0.000 0.000 0.000 0.000 0.243 13.771 85.986 252.000 0.000 0.000 0.000 0.000 0.000 0.000 0.249 14.089 85.662 255.000 0.000 0.000 0.000 0.000 0.000 0.000 0.237 13.648 86.115 258.000 0.000 0.000 0.000 0.000 0.000 0.000 0.209 12.495 87.296 261.000 0.000 0.000 0.000 0.000 0.000 0.000 0.169 10.824 89.007 264.000 0.000 0.000 0.000 0.000 0.000 0.000 0.133 9.249 90.618 267.000 0.000 0.000 0.000 0.000 0.000 0.000 0.109 8.171 91.721 270.000 0.000 0.000 0.000 0.000 0.000 0.000 0.095 7.525 92.380 273.000 0.000 0.000 0.000 0.000 0.000 0.000 0.086 7.154 92.760 276.000 0.000 0.000 0.000 0.000 0.000 0.000 0.080 6.910 93.010 279.000 0.000 0.000 0.000 0.000 0.000 0.000 0.076 6.757 93.167 282.000 0.000 0.000 0.000 0.000 0.000 0.000 0.072 6.638 93.290 285.000 0.000 0.000 0.000 0.000 0.000 0.000 0.068 6.548 93.383 288.000 0.000 0.000 0.000 0.000 0.000 0.000 0.067 6.506 93.427 291.000 0.000 0.000 0.000 0.000 0.000 0.000 0.066 6.496 93.438 294.000 0.000 0.000 0.000 0.000 0.000 0.000 0.067 6.562 93.371 297.000 0.000 0.000 0.000 0.000 0.000 0.000 0.074 6.844 93.082 300.000 0.000 0.000 0.000 0.000 0.000 0.000 0.088 7.415 92.497 303.000 0.000 0.000 0.000 0.000 0.000 0.000 0.111 8.324 91.565 306.000 0.000 0.000 0.000 0.000 0.000 0.000 0.144 9.619 90.237 309.000 0.000 0.000 0.000 0.000 0.000 0.000 0.189 11.387 88.424 312.000 0.000 0.000 0.000 0.000 0.000 0.000 0.248 13.712 86.040 315.000 0.000 0.000 0.000 0.000 0.000 0.000 0.318 16.468 83.214 318.000 0.000 0.000 0.000 0.000 0.000 0.000 0.396 19.575 80.029 321.000 0.000 0.000 0.000 0.000 0.000 0.000 0.475 22.672 76.853 324.000 0.000 0.000 0.000 0.000 0.000 0.000 0.543 25.436 74.020 327.000 0.000 0.000 0.000 0.000 0.000 0.000 0.600 27.727 71.673 330.000 0.000 0.000 0.000 0.000 0.000 0.000 0.637 29.254 70.109 333.000 0.000 0.000 0.000 0.000 0.000 0.000 0.659 30.239 69.102 336.000 0.000 0.000 0.000 0.000 0.000 0.000 0.664 30.563 68.773 339.000 0.000 0.000 0.000 0.000 0.000 0.000 0.654 30.262 69.084 342.000 0.000 0.000 0.000 0.000 0.000 0.000 0.631 29.405 69.963 345.000 0.000 0.000 0.000 0.000 0.000 0.000 0.597 28.215 71.188 348.000 0.000 0.000 0.000 0.000 0.000 0.000 0.557 26.638 72.805 351.000 0.000 0.000 0.000 0.000 0.000 0.000 0.511 24.717 74.772 354.000 0.000 0.000 0.000 0.000 0.000 0.000 0.461 22.862 76.677 357.000 0.000 0.000 0.000 0.000 0.000 0.000 0.410 20.781 78.809 1 COMPARISON SPECTRA NUMBER 19 RESIDUAL 243.00 * S *-1.0605D-03 246.00 * S *-7.0545D-04 249.00 * S *-2.9635D-04 252.00 * S *-2.5432D-05 255.00 * S *-4.8346D-05 258.00 * + + + + + + + + + *-1.7559D-04 261.00 * S *-3.3126D-04 264.00 * S *-2.1418D-04 267.00 * S *-1.9015D-04 270.00 * S *-3.7849D-04 273.00 * S *-7.1866D-05 276.00 * S *-1.4958D-04 279.00 * S *-2.2148D-04 282.00 * S *-3.0611D-04 285.00 * S *-6.2040D-05 288.00 * + + + S + + + + + + *-1.5622D-04 291.00 * S *-1.3100D-04 294.00 * S *-3.0959D-04 297.00 * S * 1.0669D-04 300.00 * S * 3.6993D-04 303.00 * S *-1.1007D-04 306.00 * S * 6.2487D-04 309.00 * S * 3.7182D-04 312.00 * S * 8.2591D-04 315.00 * S * 4.1928D-04 318.00 * + S + + + + + + + + * 6.2208D-04 321.00 * S * 8.1013D-04 324.00 * S * 7.8900D-04 327.00 * S * 7.1245D-04 330.00 * S * 9.6216D-04 333.00 * S * 6.6218D-04 336.00 * S * 6.6971D-04 339.00 * S * 5.7637D-04 342.00 * S * 5.8564D-04 345.00 * 5S * 3.4473D-04 348.00 * S + + + + + + + + + * 4.4830D-04 351.00 * S * 2.8448D-04 354.00 * S * 5.4617D-05 357.00 * S * 1.1528D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 19 = 5.1495D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 5 243.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.380 99.620 246.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.447 99.553 249.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.496 99.504 252.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.509 99.491 255.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.491 99.509 258.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.443 99.556 261.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.377 99.623 264.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.317 99.683 267.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.276 99.723 270.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.253 99.747 273.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.239 99.760 276.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.231 99.769 279.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.225 99.775 282.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.221 99.779 285.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.218 99.782 288.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.216 99.784 291.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.216 99.784 294.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.218 99.782 297.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.228 99.772 300.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.249 99.751 303.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.282 99.718 306.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.331 99.669 309.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.399 99.601 312.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.493 99.506 315.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.612 99.388 318.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.755 99.244 321.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.910 99.090 324.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 1.058 98.941 327.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 1.189 98.810 330.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 1.282 98.717 333.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 1.343 98.656 336.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 1.364 98.635 339.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 1.345 98.654 342.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 1.291 98.708 345.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 1.218 98.781 348.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 1.126 98.874 351.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 1.018 98.981 354.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.919 99.080 357.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.814 99.186