SS QQQQ U U AAA DDDD S S Q Q U U A A D D S Q Q U U A A D D SS Q Q U U AAAAA D D S Q Q U U A A D D S Q Q U U A A D D S S Q Q Q U U A A D D SS QQQQ UUU A A DDDD Q Titrace Sylva Bordovská METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* ABSENT ABSENT camp ABSENT H ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 camp(1)H(1)................... 10.0000 VARY VARY 2 camp(1)H(2)................... 13.0000 VARY VARY NUMBER OF METALS = 0 NUMBER OF LIGANDS = 1 NUMBER OF COMPLEXES = 2 NUMBER OF CONSTANT TO BE VARIED = 2 NUMBER OF SETS OF MOLAR ABSORPTIVITIES TO BE FOUND = 3 THE FOLLOWING#MOL. ABS. OF THE COMPONENT(S) WILL BE VARIED. I.E... camp 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 281.8 TO 362.7 AT 2.1 INTERVALS ABSORBANCE MATRIX FOR 18 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 0.1858 0.1892 0.1919 0.1916 0.1931 0.1958 0.1942 0.1907 0.1839 0.1759 0.1710 0.1714 0.1747 0.1803 0.1851 0.1922 0.2032 0.2174 0.2354 0.2543 0.2746 0.2975 0.3224 0.3503 0.3803 0.4109 0.4399 0.4701 0.4996 0.5286 0.5601 0.5952 0.6319 0.6721 0.7138 0.7510 0.7823 0.8025 0.8137 2 0.1862 0.1897 0.1930 0.1929 0.1939 0.1968 0.1960 0.1924 0.1847 0.1771 0.1724 0.1733 0.1758 0.1817 0.1854 0.1934 0.2040 0.2189 0.2369 0.2554 0.2763 0.2978 0.3240 0.3514 0.3819 0.4116 0.4403 0.4704 0.4997 0.5297 0.5626 0.5940 0.6331 0.6738 0.7150 0.7513 0.7826 0.8024 0.8128 3 0.1865 0.1897 0.1928 0.1932 0.1931 0.1964 0.1945 0.1922 0.1842 0.1762 0.1718 0.1718 0.1745 0.1800 0.1850 0.1934 0.2031 0.2190 0.2358 0.2549 0.2760 0.2976 0.3233 0.3500 0.3809 0.4108 0.4400 0.4706 0.4997 0.5284 0.5609 0.5944 0.6324 0.6728 0.7134 0.7502 0.7821 0.8023 0.8117 4 0.1879 0.1919 0.1937 0.1935 0.1948 0.1964 0.1965 0.1917 0.1850 0.1778 0.1727 0.1731 0.1763 0.1812 0.1855 0.1934 0.2042 0.2186 0.2363 0.2553 0.2760 0.2980 0.3233 0.3520 0.3806 0.4112 0.4415 0.4709 0.4990 0.5295 0.5616 0.5940 0.6321 0.6736 0.7131 0.7513 0.7824 0.8016 0.8118 5 0.1878 0.1920 0.1932 0.1939 0.1952 0.1965 0.1966 0.1926 0.1848 0.1775 0.1734 0.1739 0.1763 0.1819 0.1864 0.1929 0.2045 0.2200 0.2362 0.2553 0.2755 0.2991 0.3240 0.3507 0.3808 0.4111 0.4414 0.4692 0.4984 0.5304 0.5606 0.5950 0.6328 0.6739 0.7133 0.7507 0.7822 0.8005 0.8117 6 0.1872 0.1914 0.1935 0.1940 0.1952 0.1964 0.1960 0.1929 0.1861 0.1773 0.1728 0.1741 0.1769 0.1817 0.1872 0.1940 0.2046 0.2200 0.2377 0.2567 0.2759 0.2995 0.3239 0.3524 0.3814 0.4120 0.4413 0.4700 0.5006 0.5291 0.5622 0.5958 0.6333 0.6739 0.7147 0.7521 0.7823 0.8017 0.8113 7 0.1873 0.1906 0.1928 0.1942 0.1944 0.1962 0.1962 0.1923 0.1841 0.1775 0.1722 0.1728 0.1766 0.1810 0.1852 0.1937 0.2053 0.2190 0.2377 0.2556 0.2759 0.2989 0.3226 0.3516 0.3805 0.4109 0.4401 0.4705 0.4995 0.5304 0.5606 0.5936 0.6312 0.6732 0.7135 0.7505 0.7811 0.8004 0.8108 8 0.1880 0.1916 0.1933 0.1944 0.1950 0.1959 0.1960 0.1929 0.1853 0.1768 0.1732 0.1736 0.1760 0.1814 0.1855 0.1942 0.2045 0.2195 0.2370 0.2577 0.2759 0.2990 0.3249 0.3512 0.3802 0.4102 0.4407 0.4703 0.4996 0.5283 0.5608 0.5947 0.6320 0.6733 0.7118 0.7505 0.7816 0.7998 0.8090 9 0.1894 0.1917 0.1953 0.1946 0.1958 0.1986 0.1973 0.1932 0.1863 0.1779 0.1729 0.1745 0.1772 0.1819 0.1871 0.1950 0.2059 0.2203 0.2381 0.2560 0.2765 0.2995 0.3253 0.3528 0.3817 0.4118 0.4415 0.4702 0.4997 0.5307 0.5617 0.5941 0.6312 0.6723 0.7134 0.7505 0.7809 0.8001 0.8100 10 0.1888 0.1915 0.1950 0.1949 0.1959 0.1972 0.1970 0.1932 0.1862 0.1778 0.1731 0.1740 0.1769 0.1832 0.1867 0.1944 0.2053 0.2209 0.2371 0.2569 0.2759 0.2997 0.3254 0.3515 0.3812 0.4102 0.4413 0.4698 0.4989 0.5297 0.5619 0.5945 0.6312 0.6719 0.7126 0.7495 0.7805 0.7992 0.8095 11 0.1884 0.1928 0.1946 0.1944 0.1952 0.1973 0.1968 0.1934 0.1858 0.1785 0.1739 0.1746 0.1777 0.1829 0.1876 0.1953 0.2060 0.2215 0.2379 0.2575 0.2772 0.3001 0.3259 0.3525 0.3819 0.4122 0.4421 0.4709 0.4995 0.5303 0.5612 0.5934 0.6328 0.6727 0.7136 0.7502 0.7807 0.7985 0.8083 12 0.1890 0.1924 0.1953 0.1945 0.1962 0.1982 0.1982 0.1935 0.1861 0.1782 0.1750 0.1753 0.1783 0.1826 0.1884 0.1958 0.2053 0.2209 0.2395 0.2576 0.2777 0.3010 0.3255 0.3535 0.3830 0.4131 0.4421 0.4714 0.5007 0.5300 0.5615 0.5943 0.6321 0.6722 0.7145 0.7513 0.7799 0.7986 0.8078 13 0.1877 0.1920 0.1939 0.1949 0.1949 0.1973 0.1965 0.1930 0.1862 0.1795 0.1745 0.1749 0.1787 0.1842 0.1893 0.1961 0.2086 0.2220 0.2397 0.2586 0.2801 0.3021 0.3279 0.3549 0.3838 0.4133 0.4433 0.4729 0.5007 0.5299 0.5633 0.5959 0.6339 0.6746 0.7142 0.7497 0.7802 0.7980 0.8062 14 0.1896 0.1918 0.1941 0.1943 0.1962 0.1976 0.1964 0.1938 0.1864 0.1795 0.1746 0.1758 0.1783 0.1839 0.1886 0.1967 0.2083 0.2230 0.2402 0.2589 0.2788 0.3014 0.3277 0.3550 0.3827 0.4130 0.4429 0.4718 0.5000 0.5300 0.5619 0.5939 0.6336 0.6737 0.7127 0.7502 0.7775 0.7952 0.8041 15 0.1875 0.1894 0.1933 0.1933 0.1944 0.1969 0.1966 0.1927 0.1861 0.1788 0.1739 0.1753 0.1787 0.1839 0.1887 0.1977 0.2078 0.2232 0.2407 0.2589 0.2792 0.3022 0.3271 0.3545 0.3830 0.4134 0.4440 0.4720 0.5001 0.5282 0.5610 0.5931 0.6332 0.6744 0.7126 0.7496 0.7781 0.7948 0.8034 16 0.1950 0.1975 0.1995 0.2015 0.2021 0.2032 0.2020 0.1980 0.1928 0.1900 0.1911 0.1976 0.2037 0.2105 0.2162 0.2244 0.2362 0.2526 0.2707 0.2892 0.3110 0.3344 0.3621 0.3938 0.4266 0.4536 0.4803 0.5054 0.5308 0.5633 0.6015 0.6457 0.6883 0.7228 0.7415 0.7477 0.7490 0.7483 0.7540 17 0.1968 0.1986 0.1999 0.1999 0.2018 0.2031 0.2021 0.1978 0.1930 0.1913 0.1948 0.2017 0.2094 0.2172 0.2230 0.2318 0.2438 0.2611 0.2804 0.2993 0.3206 0.3462 0.3746 0.4070 0.4404 0.4700 0.4941 0.5169 0.5433 0.5761 0.6177 0.6637 0.7095 0.7408 0.7510 0.7500 0.7433 0.7390 0.7431 18 0.1965 0.1985 0.2003 0.2003 0.2027 0.2038 0.2018 0.1982 0.1940 0.1919 0.1950 0.2023 0.2104 0.2187 0.2240 0.2337 0.2474 0.2638 0.2814 0.3018 0.3240 0.3488 0.3772 0.4098 0.4434 0.4731 0.4966 0.5190 0.5457 0.5784 0.6199 0.6670 0.7146 0.7449 0.7544 0.7506 0.7416 0.7345 0.7400 TRACE= 7.049756 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 39 COLUMNS AND 18 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 7.043357 7.043357 0.006399 38 0.012977 2 0.006374 7.049731 0.000025 37 0.000823 3 0.000015 7.049746 0.000010 36 0.000534 4 0.000003 7.049748 0.000007 35 0.000458 5 0.000001 7.049750 0.000006 34 0.000422 6 0.000001 7.049751 0.000005 33 0.000390 7 0.000001 7.049752 0.000004 32 0.000363 8 0.000001 7.049753 0.000003 31 0.000333 9 0.000001 7.049753 0.000003 30 0.000312 10 0.000000 7.049754 0.000002 29 0.000292 11 0.000000 7.049754 0.000002 28 0.000271 12 0.000000 7.049755 0.000002 27 0.000254 13 0.000000 7.049755 0.000002 26 0.000246 14 0.000000 7.049755 0.000001 25 0.000238 15 0.000000 7.049755 0.000001 24 0.000234 16 0.000000 7.049755 0.000001 23 0.000231 17 0.000000 7.049755 0.000001 22 0.000228 18 0.000000 7.049755 0.000001 21 0.000224 19 0.000000 7.049755 0.000001 20 0.000221 20 0.000000 7.049755 0.000001 19 0.000218 21 0.000000 7.049755 0.000001 18 0.000215 22 0.000000 7.049755 0.000001 17 0.000212 23 0.000000 7.049755 0.000001 16 0.000209 24 0.000000 7.049755 0.000001 15 0.000206 25 0.000000 7.049755 0.000001 14 0.000203 26 0.000000 7.049755 0.000001 13 0.000198 27 0.000000 7.049755 0.000000 12 0.000194 28 0.000000 7.049755 0.000000 11 0.000190 29 0.000000 7.049755 0.000000 10 0.000186 30 0.000000 7.049755 0.000000 9 0.000182 31 0.000000 7.049755 0.000000 8 0.000177 32 0.000000 7.049755 0.000000 7 0.000171 33 0.000000 7.049755 0.000000 6 0.000166 34 0.000000 7.049755 0.000000 5 0.000159 35 0.000000 7.049755 0.000000 4 0.000156 36 0.000000 7.049755 0.000000 3 0.000151 37 0.000000 7.049755 0.000000 2 0.000142 38 0.000000 7.049755 0.000000 1 0.000120 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 1 32 -0.003 15 32 0.003 16 4 -0.003 TRACE= 7.049708 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 39 COLUMNS AND 18 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 7.043309 7.043309 0.006399 38 0.012977 2 0.006376 7.049685 0.000024 37 0.000797 3 0.000014 7.049699 0.000010 36 0.000524 4 0.000002 7.049701 0.000007 35 0.000461 5 0.000001 7.049703 0.000006 34 0.000421 6 0.000001 7.049704 0.000005 33 0.000389 7 0.000001 7.049705 0.000004 32 0.000361 8 0.000001 7.049706 0.000003 31 0.000333 9 0.000001 7.049706 0.000003 30 0.000309 10 0.000000 7.049706 0.000002 29 0.000286 11 0.000000 7.049707 0.000002 28 0.000264 12 0.000000 7.049707 0.000002 27 0.000245 13 0.000000 7.049707 0.000001 26 0.000240 14 0.000000 7.049707 0.000001 25 0.000235 15 0.000000 7.049707 0.000001 24 0.000232 16 0.000000 7.049707 0.000001 23 0.000229 17 0.000000 7.049707 0.000001 22 0.000226 18 0.000000 7.049707 0.000001 21 0.000224 19 0.000000 7.049707 0.000001 20 0.000222 20 0.000000 7.049707 0.000001 19 0.000220 21 0.000000 7.049707 0.000001 18 0.000217 22 0.000000 7.049707 0.000001 17 0.000215 23 0.000000 7.049707 0.000001 16 0.000213 24 0.000000 7.049707 0.000001 15 0.000211 25 0.000000 7.049707 0.000001 14 0.000209 26 0.000000 7.049707 0.000001 13 0.000207 27 0.000000 7.049707 0.000001 12 0.000205 28 0.000000 7.049707 0.000000 11 0.000202 29 0.000000 7.049707 0.000000 10 0.000199 30 0.000000 7.049707 0.000000 9 0.000196 31 0.000000 7.049707 0.000000 8 0.000192 32 0.000000 7.049707 0.000000 7 0.000187 33 0.000000 7.049707 0.000000 6 0.000181 34 0.000000 7.049707 0.000000 5 0.000173 35 0.000000 7.049707 0.000000 4 0.000164 36 0.000000 7.049707 0.000000 3 0.000156 37 0.000000 7.049707 0.000000 2 0.000147 38 0.000000 7.049707 0.000000 1 0.000137 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 3.8471D-05 0.0000D-01 11.881 1.000 0.00 0.00 0.00 0.00 0.00********** 2 0.0000D-01 0.0000D-01 3.8450D-05 0.0000D-01 11.813 1.000 0.00 0.00 0.00 0.00 0.00********** 3 0.0000D-01 0.0000D-01 3.8421D-05 0.0000D-01 11.702 1.000 0.00 0.00 0.00 0.00 0.00********** 4 0.0000D-01 0.0000D-01 3.8393D-05 0.0000D-01 11.543 1.000 0.00 0.00 0.00 0.00 0.00********** 5 0.0000D-01 0.0000D-01 3.8365D-05 0.0000D-01 11.307 1.000 0.00 0.00 0.00 0.00 0.00********** 6 0.0000D-01 0.0000D-01 3.8343D-05 0.0000D-01 11.067 1.000 0.00 0.00 0.00 0.00 0.00********** 7 0.0000D-01 0.0000D-01 3.8336D-05 0.0000D-01 10.960 1.000 0.00 0.00 0.00 0.00 0.00********** 8 0.0000D-01 0.0000D-01 3.8333D-05 0.0000D-01 10.913 1.000 0.00 0.00 0.00 0.00 0.00********** 9 0.0000D-01 0.0000D-01 3.8326D-05 0.0000D-01 10.823 1.000 0.00 0.00 0.00 0.00 0.00********** 10 0.0000D-01 0.0000D-01 3.8318D-05 0.0000D-01 10.727 1.000 0.00 0.00 0.00 0.00 0.00********** 11 0.0000D-01 0.0000D-01 3.8297D-05 0.0000D-01 10.437 1.000 0.00 0.00 0.00 0.00 0.00********** 12 0.0000D-01 0.0000D-01 3.8273D-05 0.0000D-01 10.113 1.000 0.00 0.00 0.00 0.00 0.00********** 13 0.0000D-01 0.0000D-01 3.8251D-05 0.0000D-01 9.839 1.000 0.00 0.00 0.00 0.00 0.00********** 14 0.0000D-01 0.0000D-01 3.8230D-05 0.0000D-01 9.559 1.000 0.00 0.00 0.00 0.00 0.00********** 15 0.0000D-01 0.0000D-01 3.8209D-05 0.0000D-01 9.230 1.000 0.00 0.00 0.00 0.00 0.00********** 16 0.0000D-01 0.0000D-01 3.8083D-05 0.0000D-01 2.943 1.000 0.00 0.00 0.00 0.00 29.94********** 17 0.0000D-01 0.0000D-01 3.8055D-05 0.0000D-01 2.712 1.000 0.00 0.00 0.00 0.00 51.00********** 18 0.0000D-01 0.0000D-01 3.8041D-05 0.0000D-01 2.631 1.000 0.00 0.00 0.00 0.00 61.48********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.439396D-02 -0.394902D-02 CC = -0.394902D-02 0.376495D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.906045D-03 DE = -0.750686D-02 CK= -0.727916D-03 DE = 0.716454D-02 BC(INVERT) = 0.397031D+04 0.416442D+04 BC(INVERT) = 0.416442D+04 0.463363D+04 OVERSHIFT, VARIABLE CONSTANT NO. 1 X(I)= 5.659E-01 CORRELATION MATRIX 0.100000D+01 0.970916D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 1.0775D-03 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.1707D-03 1 10.2830 0.0738 SHIFT= 0.2830 2 13.4003 0.0797 SHIFT= 0.4003 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.396959D-02 -0.357395D-02 CC = -0.357395D-02 0.347059D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.122614D-02 DE = -0.728819D-02 CK= -0.108165D-02 DE = 0.708035D-02 BC(INVERT) = 0.345796D+04 0.356095D+04 BC(INVERT) = 0.356095D+04 0.395515D+04 CORRELATION MATRIX 0.100000D+01 0.962886D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 8.3595D-04 1 10.6712 0.0492 SHIFT= 0.3882 2 13.4884 0.0526 SHIFT= 0.0881 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.483590D-02 -0.430073D-02 CC = -0.430073D-02 0.416589D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.654063D-04 DE = -0.753593D-02 CK= 0.900570D-04 DE = 0.727828D-02 BC(INVERT) = 0.252549D+04 0.260724D+04 BC(INVERT) = 0.260724D+04 0.293168D+04 CORRELATION MATRIX 0.100000D+01 0.958186D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 8.3143D-04 1 10.7408 0.0418 SHIFT= 0.0696 2 13.5819 0.0450 SHIFT= 0.0935 3 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.486723D-02 -0.433571D-02 CC = -0.433571D-02 0.421019D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.934767D-05 DE = -0.760297D-02 CK= -0.154491D-05 DE = 0.736253D-02 BC(INVERT) = 0.248593D+04 0.256004D+04 BC(INVERT) = 0.256004D+04 0.287389D+04 CORRELATION MATRIX 0.100000D+01 0.957785D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 8.3123D-04 1 10.7601 0.0414 SHIFT= 0.0193 2 13.6014 0.0446 SHIFT= 0.0195 4 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.487250D-02 -0.434071D-02 CC = -0.434071D-02 0.421673D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.202298D-05 DE = -0.760756D-02 CK= 0.977589D-07 DE = 0.736953D-02 BC(INVERT) = 0.247417D+04 0.254691D+04 BC(INVERT) = 0.254691D+04 0.285894D+04 CORRELATION MATRIX 0.100000D+01 0.957627D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 8.3122D-04 1 10.7653 0.0413 SHIFT= 0.0053 2 13.6068 0.0444 SHIFT= 0.0054 5 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.487389D-02 -0.434212D-02 CC = -0.434212D-02 0.421858D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.557427D-06 DE = -0.760903D-02 CK= 0.267660D-07 DE = 0.737169D-02 BC(INVERT) = 0.247149D+04 0.254386D+04 BC(INVERT) = 0.254386D+04 0.285540D+04 CORRELATION MATRIX 0.100000D+01 0.957592D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 8.3122D-04 1 10.7668 0.0413 SHIFT= 0.0014 2 13.6083 0.0444 SHIFT= 0.0015 6 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.487427D-02 -0.434251D-02 CC = -0.434251D-02 0.421909D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.153232D-06 DE = -0.760943D-02 CK= 0.786522D-08 DE = 0.737228D-02 BC(INVERT) = 0.247078D+04 0.254305D+04 BC(INVERT) = 0.254305D+04 0.285446D+04 CORRELATION MATRIX 0.100000D+01 0.957583D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 8.3122D-04 1 10.7672 0.0413 SHIFT= 0.0004 2 13.6087 0.0444 SHIFT= 0.0004 7 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 7 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 18 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 0.1858 0.1892 0.1919 0.1916 0.1931 0.1958 0.1942 0.1907 0.1839 0.1759 0.1710 0.1714 0.1747 0.1803 0.1851 0.1922 0.2032 0.2174 0.2354 0.2543 0.2746 0.2975 0.3224 0.3503 0.3803 0.4109 0.4399 0.4701 0.4996 0.5286 0.5601 0.5923 0.6319 0.6721 0.7138 0.7510 0.7823 0.8025 0.8137 2 0.1862 0.1897 0.1930 0.1929 0.1939 0.1968 0.1960 0.1924 0.1847 0.1771 0.1724 0.1733 0.1758 0.1817 0.1854 0.1934 0.2040 0.2189 0.2369 0.2554 0.2763 0.2978 0.3240 0.3514 0.3819 0.4116 0.4403 0.4704 0.4997 0.5297 0.5626 0.5940 0.6331 0.6738 0.7150 0.7513 0.7826 0.8024 0.8128 3 0.1865 0.1897 0.1928 0.1932 0.1931 0.1964 0.1945 0.1922 0.1842 0.1762 0.1718 0.1718 0.1745 0.1800 0.1850 0.1934 0.2031 0.2190 0.2358 0.2549 0.2760 0.2976 0.3233 0.3500 0.3809 0.4108 0.4400 0.4706 0.4997 0.5284 0.5609 0.5944 0.6324 0.6728 0.7134 0.7502 0.7821 0.8023 0.8117 4 0.1879 0.1919 0.1937 0.1935 0.1948 0.1964 0.1965 0.1917 0.1850 0.1778 0.1727 0.1731 0.1763 0.1812 0.1855 0.1934 0.2042 0.2186 0.2363 0.2553 0.2760 0.2980 0.3233 0.3520 0.3806 0.4112 0.4415 0.4709 0.4990 0.5295 0.5616 0.5940 0.6321 0.6736 0.7131 0.7513 0.7824 0.8016 0.8118 5 0.1878 0.1920 0.1932 0.1939 0.1952 0.1965 0.1966 0.1926 0.1848 0.1775 0.1734 0.1739 0.1763 0.1819 0.1864 0.1929 0.2045 0.2200 0.2362 0.2553 0.2755 0.2991 0.3240 0.3507 0.3808 0.4111 0.4414 0.4692 0.4984 0.5304 0.5606 0.5950 0.6328 0.6739 0.7133 0.7507 0.7822 0.8005 0.8117 6 0.1872 0.1914 0.1935 0.1940 0.1952 0.1964 0.1960 0.1929 0.1861 0.1773 0.1728 0.1741 0.1769 0.1817 0.1872 0.1940 0.2046 0.2200 0.2377 0.2567 0.2759 0.2995 0.3239 0.3524 0.3814 0.4120 0.4413 0.4700 0.5006 0.5291 0.5622 0.5958 0.6333 0.6739 0.7147 0.7521 0.7823 0.8017 0.8113 7 0.1873 0.1906 0.1928 0.1942 0.1944 0.1962 0.1962 0.1923 0.1841 0.1775 0.1722 0.1728 0.1766 0.1810 0.1852 0.1937 0.2053 0.2190 0.2377 0.2556 0.2759 0.2989 0.3226 0.3516 0.3805 0.4109 0.4401 0.4705 0.4995 0.5304 0.5606 0.5936 0.6312 0.6732 0.7135 0.7505 0.7811 0.8004 0.8108 8 0.1880 0.1916 0.1933 0.1944 0.1950 0.1959 0.1960 0.1929 0.1853 0.1768 0.1732 0.1736 0.1760 0.1814 0.1855 0.1942 0.2045 0.2195 0.2370 0.2577 0.2759 0.2990 0.3249 0.3512 0.3802 0.4102 0.4407 0.4703 0.4996 0.5283 0.5608 0.5947 0.6320 0.6733 0.7118 0.7505 0.7816 0.7998 0.8090 9 0.1894 0.1917 0.1953 0.1946 0.1958 0.1986 0.1973 0.1932 0.1863 0.1779 0.1729 0.1745 0.1772 0.1819 0.1871 0.1950 0.2059 0.2203 0.2381 0.2560 0.2765 0.2995 0.3253 0.3528 0.3817 0.4118 0.4415 0.4702 0.4997 0.5307 0.5617 0.5941 0.6312 0.6723 0.7134 0.7505 0.7809 0.8001 0.8100 10 0.1888 0.1915 0.1950 0.1949 0.1959 0.1972 0.1970 0.1932 0.1862 0.1778 0.1731 0.1740 0.1769 0.1832 0.1867 0.1944 0.2053 0.2209 0.2371 0.2569 0.2759 0.2997 0.3254 0.3515 0.3812 0.4102 0.4413 0.4698 0.4989 0.5297 0.5619 0.5945 0.6312 0.6719 0.7126 0.7495 0.7805 0.7992 0.8095 11 0.1884 0.1928 0.1946 0.1944 0.1952 0.1973 0.1968 0.1934 0.1858 0.1785 0.1739 0.1746 0.1777 0.1829 0.1876 0.1953 0.2060 0.2215 0.2379 0.2575 0.2772 0.3001 0.3259 0.3525 0.3819 0.4122 0.4421 0.4709 0.4995 0.5303 0.5612 0.5934 0.6328 0.6727 0.7136 0.7502 0.7807 0.7985 0.8083 12 0.1890 0.1924 0.1953 0.1945 0.1962 0.1982 0.1982 0.1935 0.1861 0.1782 0.1750 0.1753 0.1783 0.1826 0.1884 0.1958 0.2053 0.2209 0.2395 0.2576 0.2777 0.3010 0.3255 0.3535 0.3830 0.4131 0.4421 0.4714 0.5007 0.5300 0.5615 0.5943 0.6321 0.6722 0.7145 0.7513 0.7799 0.7986 0.8078 13 0.1877 0.1920 0.1939 0.1949 0.1949 0.1973 0.1965 0.1930 0.1862 0.1795 0.1745 0.1749 0.1787 0.1842 0.1893 0.1961 0.2086 0.2220 0.2397 0.2586 0.2801 0.3021 0.3279 0.3549 0.3838 0.4133 0.4433 0.4729 0.5007 0.5299 0.5633 0.5959 0.6339 0.6746 0.7142 0.7497 0.7802 0.7980 0.8062 14 0.1896 0.1918 0.1941 0.1943 0.1962 0.1976 0.1964 0.1938 0.1864 0.1795 0.1746 0.1758 0.1783 0.1839 0.1886 0.1967 0.2083 0.2230 0.2402 0.2589 0.2788 0.3014 0.3277 0.3550 0.3827 0.4130 0.4429 0.4718 0.5000 0.5300 0.5619 0.5939 0.6336 0.6737 0.7127 0.7502 0.7775 0.7952 0.8041 15 0.1875 0.1894 0.1933 0.1933 0.1944 0.1969 0.1966 0.1927 0.1861 0.1788 0.1739 0.1753 0.1787 0.1839 0.1887 0.1977 0.2078 0.2232 0.2407 0.2589 0.2792 0.3022 0.3271 0.3545 0.3830 0.4134 0.4440 0.4720 0.5001 0.5282 0.5610 0.5961 0.6332 0.6744 0.7126 0.7496 0.7781 0.7948 0.8034 16 0.1950 0.1975 0.1995 0.1988 0.2021 0.2032 0.2020 0.1980 0.1928 0.1900 0.1911 0.1976 0.2037 0.2105 0.2162 0.2244 0.2362 0.2526 0.2707 0.2892 0.3110 0.3344 0.3621 0.3938 0.4266 0.4536 0.4803 0.5054 0.5308 0.5633 0.6015 0.6457 0.6883 0.7228 0.7415 0.7477 0.7490 0.7483 0.7540 17 0.1968 0.1986 0.1999 0.1999 0.2018 0.2031 0.2021 0.1978 0.1930 0.1913 0.1948 0.2017 0.2094 0.2172 0.2230 0.2318 0.2438 0.2611 0.2804 0.2993 0.3206 0.3462 0.3746 0.4070 0.4404 0.4700 0.4941 0.5169 0.5433 0.5761 0.6177 0.6637 0.7095 0.7408 0.7510 0.7500 0.7433 0.7390 0.7431 18 0.1965 0.1985 0.2003 0.2003 0.2027 0.2038 0.2018 0.1982 0.1940 0.1919 0.1950 0.2023 0.2104 0.2187 0.2240 0.2337 0.2474 0.2638 0.2814 0.3018 0.3240 0.3488 0.3772 0.4098 0.4434 0.4731 0.4966 0.5190 0.5457 0.5784 0.6199 0.6670 0.7146 0.7449 0.7544 0.7506 0.7416 0.7345 0.7400 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 18 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 0.0013 0.0016 0.0013 0.0019 0.0012 0.0007 0.0016 0.0015 0.0008 0.0009 0.0011 0.0013 0.0008 0.0006 0.0002 0.0007 0.0005 0.0012 0.0007 0.0008 0.0009 0.0005 0.0009 0.0006 0.0006 0.0003 0.0008 0.0003 0.0003 0.0014 0.0017 0.0023 0.0010 0.0017 0.0007 0.0010 0.0014 0.0010 0.0004 2 0.0009 0.0010 0.0002 0.0005 0.0004 -0.0004 -0.0002 -0.0003 0.0000 -0.0003 -0.0003 -0.0007 -0.0004 -0.0008 -0.0001 -0.0005 -0.0004 -0.0003 -0.0009 -0.0003 -0.0010 0.0002 -0.0008 -0.0006 -0.0011 -0.0006 0.0002 -0.0002 0.0000 0.0000 -0.0010 0.0003 -0.0005 -0.0003 -0.0008 0.0003 0.0006 0.0006 0.0008 3 0.0005 0.0010 0.0003 0.0001 0.0011 0.0000 0.0011 -0.0001 0.0005 0.0005 0.0003 0.0008 0.0009 0.0008 0.0002 -0.0005 0.0005 -0.0005 0.0002 0.0002 -0.0008 0.0003 -0.0002 0.0007 -0.0003 0.0001 0.0003 -0.0006 -0.0003 0.0010 0.0003 -0.0005 -0.0003 0.0003 0.0003 0.0009 0.0005 0.0001 0.0012 4 -0.0009 -0.0012 -0.0006 -0.0002 -0.0006 -0.0001 -0.0008 0.0004 -0.0004 -0.0011 -0.0006 -0.0004 -0.0008 -0.0003 -0.0002 -0.0004 -0.0005 0.0000 -0.0002 -0.0002 -0.0007 -0.0001 -0.0001 -0.0013 -0.0001 -0.0004 -0.0013 -0.0011 0.0002 -0.0003 -0.0006 -0.0003 -0.0002 -0.0009 0.0002 -0.0006 -0.0003 0.0001 0.0003 5 -0.0007 -0.0013 0.0000 -0.0006 -0.0009 0.0000 -0.0009 -0.0005 -0.0001 -0.0006 -0.0011 -0.0010 -0.0005 -0.0008 -0.0008 0.0004 -0.0005 -0.0010 0.0002 0.0000 0.0000 -0.0009 -0.0006 0.0002 -0.0002 -0.0003 -0.0010 0.0007 0.0007 -0.0013 0.0003 -0.0013 -0.0010 -0.0013 -0.0002 -0.0004 -0.0007 0.0004 -0.0005 6 0.0001 -0.0005 -0.0001 -0.0004 -0.0006 0.0002 0.0000 -0.0006 -0.0011 -0.0001 -0.0001 -0.0008 -0.0006 -0.0002 -0.0011 -0.0002 0.0000 -0.0005 -0.0008 -0.0008 0.0001 -0.0008 0.0001 -0.0009 -0.0004 -0.0009 -0.0005 0.0002 -0.0013 0.0001 -0.0011 -0.0019 -0.0013 -0.0011 -0.0016 -0.0019 -0.0012 -0.0016 -0.0011 7 0.0003 0.0004 0.0007 -0.0005 0.0003 0.0005 0.0000 0.0002 0.0011 -0.0001 0.0006 0.0008 -0.0001 0.0007 0.0011 0.0004 -0.0004 0.0008 -0.0004 0.0006 0.0004 0.0002 0.0017 0.0001 0.0007 0.0004 0.0009 -0.0001 -0.0001 -0.0011 0.0006 0.0005 0.0009 -0.0003 -0.0003 -0.0002 -0.0002 -0.0005 -0.0010 8 -0.0004 -0.0006 0.0003 -0.0006 -0.0002 0.0009 0.0001 -0.0004 -0.0001 0.0007 -0.0002 0.0001 0.0006 0.0005 0.0010 0.0001 0.0005 0.0004 0.0005 -0.0014 0.0005 0.0002 -0.0004 0.0007 0.0011 0.0012 0.0005 0.0001 -0.0001 0.0010 0.0004 -0.0006 0.0002 -0.0004 0.0015 -0.0002 -0.0007 0.0000 0.0006 9 -0.0017 -0.0006 -0.0016 -0.0007 -0.0010 -0.0018 -0.0010 -0.0006 -0.0010 -0.0002 0.0002 -0.0006 -0.0004 0.0001 -0.0004 -0.0005 -0.0006 -0.0001 -0.0004 0.0006 0.0002 0.0000 -0.0005 -0.0006 -0.0002 -0.0002 -0.0002 0.0004 -0.0001 -0.0013 -0.0004 0.0002 0.0010 0.0007 -0.0001 -0.0002 -0.0002 -0.0006 -0.0008 10 -0.0009 -0.0002 -0.0012 -0.0010 -0.0009 -0.0003 -0.0006 -0.0004 -0.0007 0.0001 0.0002 0.0001 0.0002 -0.0009 0.0003 0.0004 0.0003 -0.0004 0.0009 -0.0001 0.0010 0.0001 -0.0003 0.0009 0.0005 0.0016 0.0003 0.0009 0.0008 -0.0002 -0.0005 -0.0002 0.0012 0.0013 0.0008 0.0009 0.0001 0.0000 -0.0006 11 -0.0001 -0.0013 -0.0004 -0.0001 0.0001 0.0000 0.0000 -0.0002 0.0002 0.0000 0.0000 0.0001 0.0001 0.0001 0.0002 0.0003 0.0004 -0.0001 0.0009 0.0002 0.0005 0.0005 0.0001 0.0008 0.0004 0.0001 0.0002 0.0005 0.0006 -0.0006 0.0006 0.0014 0.0000 0.0008 -0.0001 0.0003 -0.0005 -0.0002 -0.0006 12 -0.0003 -0.0006 -0.0009 0.0000 -0.0005 -0.0006 -0.0011 -0.0001 0.0002 0.0007 -0.0007 0.0000 0.0001 0.0009 0.0000 0.0004 0.0018 0.0011 0.0001 0.0006 0.0007 0.0003 0.0012 0.0005 -0.0002 -0.0004 0.0007 0.0003 -0.0004 -0.0001 0.0005 0.0007 0.0009 0.0015 -0.0009 -0.0009 -0.0002 -0.0011 -0.0012 13 0.0012 -0.0002 0.0006 -0.0002 0.0009 0.0003 0.0007 0.0006 0.0002 -0.0004 0.0000 0.0006 -0.0001 -0.0004 -0.0006 0.0005 -0.0011 0.0004 0.0001 0.0000 -0.0015 -0.0005 -0.0009 -0.0006 -0.0008 -0.0005 -0.0003 -0.0011 -0.0004 -0.0001 -0.0014 -0.0007 -0.0010 -0.0010 -0.0007 0.0005 -0.0010 -0.0011 -0.0005 14 -0.0007 0.0001 0.0005 0.0004 -0.0004 0.0001 0.0008 -0.0002 0.0001 -0.0003 0.0000 -0.0001 0.0004 0.0000 0.0003 0.0000 -0.0006 -0.0004 -0.0001 -0.0002 0.0000 0.0004 -0.0005 -0.0006 0.0002 -0.0001 0.0001 0.0000 0.0001 -0.0003 -0.0001 0.0011 -0.0007 -0.0002 0.0006 -0.0002 0.0013 0.0011 0.0010 15 0.0014 0.0025 0.0012 0.0014 0.0014 0.0007 0.0006 0.0009 0.0004 0.0004 0.0008 0.0004 0.0002 0.0001 0.0002 -0.0009 0.0000 -0.0006 -0.0006 -0.0002 -0.0004 -0.0005 0.0001 -0.0001 -0.0001 -0.0007 -0.0011 -0.0003 -0.0001 0.0014 0.0006 -0.0013 -0.0006 -0.0012 0.0004 0.0001 0.0003 0.0010 0.0011 16 -0.0003 -0.0006 -0.0006 -0.0001 -0.0012 -0.0010 -0.0010 -0.0009 -0.0009 -0.0012 -0.0011 -0.0019 -0.0015 -0.0011 -0.0013 -0.0008 -0.0003 -0.0004 -0.0003 0.0004 0.0000 0.0010 0.0009 0.0005 0.0000 0.0021 0.0011 0.0004 0.0016 0.0012 0.0019 0.0010 0.0024 0.0015 0.0007 0.0018 0.0021 0.0028 0.0029 17 -0.0003 -0.0001 0.0002 0.0000 0.0007 0.0005 0.0000 0.0004 0.0006 0.0003 -0.0002 0.0000 -0.0001 -0.0001 -0.0004 -0.0001 0.0005 0.0000 -0.0009 -0.0004 0.0001 -0.0008 -0.0009 -0.0008 -0.0007 -0.0014 -0.0011 -0.0008 -0.0011 -0.0011 -0.0017 -0.0013 -0.0013 -0.0011 0.0000 -0.0004 -0.0002 -0.0010 -0.0002 18 0.0005 0.0005 0.0003 0.0000 0.0002 0.0002 0.0007 0.0003 0.0001 0.0006 0.0010 0.0014 0.0012 0.0009 0.0012 0.0007 -0.0003 0.0003 0.0011 0.0001 -0.0001 0.0000 0.0001 0.0004 0.0007 -0.0002 0.0002 0.0005 -0.0002 0.0001 0.0002 0.0005 -0.0005 -0.0001 -0.0005 -0.0010 -0.0013 -0.0011 -0.0019 ***************************************************************************************************************************** STATISTICAL ANALYSIS OF RESIDUALS - - - EACH SPECTRUM HAS 37 DEGREES OF FREEDOM SOLN. ARITH. MEAN MEAN DEVIAT. STAND. DEV. VARIANCE SKEWNESS CURTOSIS ERROR SQ.SUM RFACTOR 1 9.93704D-04 9.93704D-04 1.13372D-03 1.28532D-06 1.24890D+00 1.72943D+00 4.75569D-05 2.62254D-03 2 -1.71791D-04 4.84137D-04 5.85383D-04 3.42673D-07 -5.23043D-01 1.96564D+00 1.26789D-05 1.35167D-03 3 2.77634D-04 4.90303D-04 5.99091D-04 3.58910D-07 1.12145D+00 2.19125D+00 1.32797D-05 1.38524D-03 4 -4.31166D-04 4.92677D-04 6.21744D-04 3.86565D-07 -1.45886D+00 2.46322D+00 1.43029D-05 1.43637D-03 5 -4.55787D-04 6.05280D-04 7.33386D-04 5.37855D-07 -1.20890D+00 1.88483D+00 1.99006D-05 1.69440D-03 6 -6.49146D-04 6.95759D-04 8.97002D-04 8.04612D-07 -1.45750D+00 2.35614D+00 2.97707D-05 2.07013D-03 7 2.46639D-04 5.21159D-04 6.46465D-04 4.17917D-07 9.64921D-01 2.66337D+00 1.54629D-05 1.49461D-03 8 1.88513D-04 5.07963D-04 6.43107D-04 4.13587D-07 6.96708D-01 2.62350D+00 1.53027D-05 1.48700D-03 9 -3.85680D-04 5.57455D-04 7.32664D-04 5.36796D-07 -1.40409D+00 3.08668D+00 1.98615D-05 1.69214D-03 10 9.67153D-05 5.67724D-04 7.12579D-04 5.07769D-07 5.50134D-01 2.23184D+00 1.87875D-05 1.64718D-03 11 1.31622D-04 3.48090D-04 4.95539D-04 2.45558D-07 6.18627D-01 3.88564D+00 9.08566D-06 1.14462D-03 12 7.33270D-05 6.03776D-04 7.63877D-04 5.83508D-07 4.56924D-01 2.38520D+00 2.15898D-05 1.76337D-03 13 -2.64967D-04 6.08184D-04 7.33916D-04 5.38633D-07 -8.34136D-01 2.00399D+00 1.99294D-05 1.69268D-03 14 7.35396D-05 3.76387D-04 5.19192D-04 2.69561D-07 1.09987D+00 3.30484D+00 9.97375D-06 1.19929D-03 15 2.28534D-04 6.67398D-04 8.68778D-04 7.54774D-07 1.05823D+00 3.11254D+00 2.79267D-05 2.00732D-03 16 2.62091D-04 1.09802D-03 1.35145D-03 1.82641D-06 9.30249D-01 2.29127D+00 6.75773D-05 3.00820D-03 17 -3.90419D-04 5.66709D-04 7.47716D-04 5.59079D-07 -1.38856D+00 2.53126D+00 2.06859D-05 1.63947D-03 18 1.74924D-04 5.39239D-04 7.19145D-04 5.17169D-07 -3.93842D-02 2.98067D+00 1.91353D-05 1.57210D-03 ***************************************************************************************************************************** 702 -9.52097D-08 5.95776D-04 8.31218D-04 6.90923D-07 2.94786D-01 2.79989D+00 4.02808D-04 1.72968D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 0.0000E-01 0.0000E-01 3.5723E-05 0.0000E-01 SOLN. 2 0.0000E-01 0.0000E-01 3.5275E-05 0.0000E-01 SOLN. 3 0.0000E-01 0.0000E-01 3.4422E-05 0.0000E-01 SOLN. 4 0.0000E-01 0.0000E-01 3.2883E-05 0.0000E-01 SOLN. 5 0.0000E-01 0.0000E-01 2.9774E-05 0.0000E-01 SOLN. 6 0.0000E-01 0.0000E-01 2.5538E-05 0.0000E-01 SOLN. 7 0.0000E-01 0.0000E-01 2.3355E-05 0.0000E-01 SOLN. 8 0.0000E-01 0.0000E-01 2.2354E-05 0.0000E-01 SOLN. 9 0.0000E-01 0.0000E-01 2.0392E-05 0.0000E-01 SOLN. 10 0.0000E-01 0.0000E-01 1.8273E-05 0.0000E-01 SOLN. 11 0.0000E-01 0.0000E-01 1.2201E-05 0.0000E-01 SOLN. 12 0.0000E-01 0.0000E-01 6.9459E-06 0.0000E-01 SOLN. 13 0.0000E-01 0.0000E-01 4.0367E-06 0.0000E-01 SOLN. 14 0.0000E-01 0.0000E-01 2.2291E-06 0.0000E-01 SOLN. 15 0.0000E-01 0.0000E-01 1.0778E-06 0.0000E-01 SOLN. 16 0.0000E-01 0.0000E-01 3.1864E-13 0.0000E-01 SOLN. 17 0.0000E-01 0.0000E-01 1.4277E-13 0.0000E-01 SOLN. 18 0.0000E-01 0.0000E-01 1.0596E-13 0.0000E-01 NSPECIES 1 2 SOLN. 1 2.7487E-06 2.5098E-15 SOLN. 2 3.1744E-06 3.3898E-15 SOLN. 3 3.9996E-06 5.5148E-15 SOLN. 4 5.5100E-06 1.0956E-14 SOLN. 5 8.5905E-06 2.9413E-14 SOLN. 6 1.2805E-05 7.6189E-14 SOLN. 7 1.4982E-05 1.1404E-13 SOLN. 8 1.5979E-05 1.3554E-13 SOLN. 9 1.7933E-05 1.8714E-13 SOLN. 10 2.0045E-05 2.6093E-13 SOLN. 11 2.6096E-05 6.6236E-13 SOLN. 12 3.1327E-05 1.6766E-12 SOLN. 13 3.4215E-05 3.4413E-12 SOLN. 14 3.6001E-05 6.8997E-12 SOLN. 15 3.7131E-05 1.5179E-11 SOLN. 16 2.1256E-05 1.6827E-05 SOLN. 17 1.6211E-05 2.1844E-05 SOLN. 18 1.4499E-05 2.3542E-05 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES camp(1)H(1) HEADING 2#REFERS TO THE SPECIES camp(1)H(2) HEADING 3#REFERS TO THE SPECIES camp WAVELENGTH 1 2 3 281.77 4.9458D+03 5.3235D+03 4.8578D+03 283.88 5.0228D+03 5.3590D+03 4.9556D+03 285.99 5.0934D+03 5.3827D+03 5.0175D+03 288.10 5.0961D+03 5.3710D+03 5.0248D+03 290.21 5.1274D+03 5.4632D+03 5.0466D+03 292.32 5.1742D+03 5.4803D+03 5.1036D+03 294.43 5.1649D+03 5.4207D+03 5.0837D+03 296.54 5.0687D+03 5.3110D+03 4.9905D+03 298.65 4.8835D+03 5.2369D+03 4.7962D+03 300.76 4.6925D+03 5.2885D+03 4.5882D+03 302.87 4.5742D+03 5.5113D+03 4.4678D+03 304.98 4.6015D+03 5.8192D+03 4.4802D+03 307.09 4.6835D+03 6.1018D+03 4.5519D+03 309.20 4.8177D+03 6.3615D+03 4.6924D+03 311.31 4.9482D+03 6.5215D+03 4.8063D+03 313.42 5.1546D+03 6.7794D+03 5.0049D+03 315.53 5.4415D+03 7.1471D+03 5.2824D+03 317.64 5.8308D+03 7.6253D+03 5.6714D+03 319.75 6.2884D+03 8.1248D+03 6.1263D+03 321.86 6.7765D+03 8.6508D+03 6.6223D+03 323.97 7.3003D+03 9.2643D+03 7.1484D+03 326.08 7.9019D+03 9.9511D+03 7.7359D+03 328.19 8.5679D+03 1.0750D+04 8.3915D+03 330.30 9.2794D+03 1.1709D+04 9.1101D+03 332.41 1.0025D+04 1.2690D+04 9.8915D+03 334.52 1.0806D+04 1.3432D+04 1.0679D+04 336.63 1.1598D+04 1.3960D+04 1.1445D+04 338.74 1.2349D+04 1.4461D+04 1.2218D+04 340.85 1.3089D+04 1.5109D+04 1.2988D+04 342.96 1.3862D+04 1.6039D+04 1.3770D+04 345.07 1.4702D+04 1.7289D+04 1.4596D+04 347.18 1.5571D+04 1.8766D+04 1.5447D+04 349.29 1.6561D+04 2.0131D+04 1.6441D+04 351.40 1.7623D+04 2.0784D+04 1.7505D+04 353.51 1.8662D+04 2.0531D+04 1.8567D+04 355.62 1.9622D+04 1.9756D+04 1.9540D+04 357.73 2.0373D+04 1.8900D+04 2.0371D+04 359.84 2.0826D+04 1.8329D+04 2.0891D+04 361.95 2.1053D+04 1.8386D+04 2.1170D+04 1Titrace Sylva Bordovská STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 3 281.77 1.1926D+01 2.6715D+01 1.0999D+01 283.88 1.4265D+01 3.1954D+01 1.3156D+01 285.99 1.1119D+01 2.4906D+01 1.0255D+01 288.10 1.0034D+01 2.2476D+01 9.2541D+00 290.21 1.1489D+01 2.5735D+01 1.0596D+01 292.32 9.1170D+00 2.0422D+01 8.4085D+00 294.43 1.1323D+01 2.5364D+01 1.0443D+01 296.54 8.2357D+00 1.8448D+01 7.5957D+00 298.65 8.5256D+00 1.9097D+01 7.8630D+00 300.76 8.4770D+00 1.8988D+01 7.8182D+00 302.87 8.9772D+00 2.0109D+01 8.2795D+00 304.98 1.1557D+01 2.5887D+01 1.0658D+01 307.09 9.1202D+00 2.0429D+01 8.4114D+00 309.20 8.9631D+00 2.0077D+01 8.2665D+00 311.31 9.7748D+00 2.1896D+01 9.0152D+00 313.42 7.1851D+00 1.6094D+01 6.6267D+00 315.53 9.2649D+00 2.0753D+01 8.5448D+00 317.64 8.4454D+00 1.8918D+01 7.7890D+00 319.75 8.7953D+00 1.9701D+01 8.1118D+00 321.86 7.7504D+00 1.7361D+01 7.1480D+00 323.97 9.3139D+00 2.0863D+01 8.5901D+00 326.08 7.1728D+00 1.6067D+01 6.6153D+00 328.19 1.0497D+01 2.3513D+01 9.6810D+00 330.30 9.6778D+00 2.1678D+01 8.9257D+00 332.41 8.2257D+00 1.8426D+01 7.5864D+00 334.52 1.2343D+01 2.7649D+01 1.1384D+01 336.63 1.0360D+01 2.3206D+01 9.5548D+00 338.74 8.2763D+00 1.8539D+01 7.6331D+00 340.85 9.5304D+00 2.1348D+01 8.7897D+00 342.96 1.2506D+01 2.8014D+01 1.1534D+01 345.07 1.3746D+01 3.0791D+01 1.2678D+01 347.18 1.5379D+01 3.4449D+01 1.4184D+01 349.29 1.4298D+01 3.2028D+01 1.3187D+01 351.40 1.4293D+01 3.2016D+01 1.3182D+01 353.51 1.0308D+01 2.3091D+01 9.5072D+00 355.62 1.2048D+01 2.6987D+01 1.1112D+01 357.73 1.2880D+01 2.8852D+01 1.1879D+01 359.84 1.5036D+01 3.3680D+01 1.3867D+01 361.95 1.6148D+01 3.6172D+01 1.4893D+01 1Titrace Sylva Bordovská 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 camp CHARACTER 1 IS USED TO REPRESENT THE SPECIES camp(1)H(1) CHARACTER 2 IS USED TO REPRESENT THE SPECIES camp(1)H(2) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 281.77 * LS * 1.3070D-03 283.88 *1 LS * 1.6414D-03 285.99 *1 LS * 1.3357D-03 288.10 *1 LS * 1.9147D-03 290.21 *1 LS * 1.2457D-03 292.32 *1 + LS + + + + + + + + * 7.2682D-04 294.43 *1 LS * 1.5592D-03 296.54 *1 *T * 1.4941D-03 298.65 * LS * 8.4015D-04 300.76 * S * 9.2297D-04 302.87 * LS * 1.1294D-03 304.98 * LS * 1.2922D-03 307.09 * LS * 8.0987D-04 309.20 * LS * 5.8302D-04 311.31 * LS * 1.7250D-04 313.42 *1 + LS + + + + + + + + * 7.4629D-04 315.53 *1 LS * 4.9995D-04 317.64 *1 LET * 1.2036D-03 319.75 *1 LS * 7.2256D-04 321.86 *1 LS * 8.4600D-04 323.97 *1 L S * 8.5729D-04 326.08 *1 LS * 5.2037D-04 328.19 *1 L S * 9.1391D-04 330.30 *1 L S * 5.9228D-04 332.41 * 1 L S * 6.2897D-04 334.52 * 1 + + L + + + + + + + * 2.6109D-04 336.63 * 1 L S * 7.7948D-04 338.74 * 1 L S * 3.3713D-04 340.85 * 1 L S * 2.8309D-04 342.96 * 1 L S * 1.4223D-03 345.07 * 1 L S * 1.6839D-03 347.18 * 1 L S * 2.2655D-03 349.29 * 1 L S * 9.6368D-04 351.40 * 1 L S * 1.6999D-03 353.51 * 1 L S * 7.2891D-04 355.62 * 1 + + + + +L S + + + + * 9.8540D-04 357.73 * 1 L S * 1.4121D-03 359.84 * 1 L S * 9.9518D-04 361.95 * 1 L S * 4.3076D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 1.1337D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 281.770 0.000 0.000 92.735 0.000 7.265 0.000 283.880 0.000 0.000 92.765 0.000 7.235 0.000 285.990 0.000 0.000 92.755 0.000 7.245 0.000 288.100 0.000 0.000 92.761 0.000 7.239 0.000 290.210 0.000 0.000 92.749 0.000 7.251 0.000 292.320 0.000 0.000 92.763 0.000 7.237 0.000 294.430 0.000 0.000 92.749 0.000 7.251 0.000 296.540 0.000 0.000 92.751 0.000 7.249 0.000 298.650 0.000 0.000 92.735 0.000 7.265 0.000 300.760 0.000 0.000 92.705 0.000 7.295 0.000 302.870 0.000 0.000 92.697 0.000 7.303 0.000 304.980 0.000 0.000 92.676 0.000 7.324 0.000 307.090 0.000 0.000 92.664 0.000 7.336 0.000 309.200 0.000 0.000 92.678 0.000 7.322 0.000 311.310 0.000 0.000 92.660 0.000 7.340 0.000 313.420 0.000 0.000 92.657 0.000 7.343 0.000 315.530 0.000 0.000 92.656 0.000 7.344 0.000 317.640 0.000 0.000 92.669 0.000 7.331 0.000 319.750 0.000 0.000 92.680 0.000 7.320 0.000 321.860 0.000 0.000 92.701 0.000 7.299 0.000 323.970 0.000 0.000 92.714 0.000 7.286 0.000 326.080 0.000 0.000 92.713 0.000 7.287 0.000 328.190 0.000 0.000 92.716 0.000 7.284 0.000 330.300 0.000 0.000 92.732 0.000 7.268 0.000 332.410 0.000 0.000 92.766 0.000 7.234 0.000 334.520 0.000 0.000 92.776 0.000 7.224 0.000 336.630 0.000 0.000 92.767 0.000 7.233 0.000 338.740 0.000 0.000 92.784 0.000 7.216 0.000 340.850 0.000 0.000 92.804 0.000 7.196 0.000 342.960 0.000 0.000 92.811 0.000 7.189 0.000 345.070 0.000 0.000 92.807 0.000 7.193 0.000 347.180 0.000 0.000 92.802 0.000 7.198 0.000 349.290 0.000 0.000 92.807 0.000 7.193 0.000 351.400 0.000 0.000 92.810 0.000 7.190 0.000 353.510 0.000 0.000 92.821 0.000 7.179 0.000 355.620 0.000 0.000 92.827 0.000 7.173 0.000 357.730 0.000 0.000 92.855 0.000 7.145 0.000 359.840 0.000 0.000 92.876 0.000 7.124 0.000 361.950 0.000 0.000 92.892 0.000 7.108 0.000 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 281.77 *1 LS * 9.0854D-04 283.88 *1 LS * 1.0161D-03 285.99 *1 L S * 1.7073D-04 288.10 *1 L S * 5.4259D-04 290.21 *1 LS * 3.6015D-04 292.32 *1 + LS + + + + + + + + *-3.6728D-04 294.43 *1 LS *-2.3001D-04 296.54 *1 L S *-2.9629D-04 298.65 *1 LS * 2.7399D-06 300.76 *1 LS *-3.0979D-04 302.87 *1 LS *-2.9286D-04 304.98 *1 LS *-6.6293D-04 307.09 *1 LS *-3.6044D-04 309.20 *1 LS *-8.3202D-04 311.31 *1 LS *-1.0292D-04 313.42 *1 + L S + + + + + + + + *-5.3207D-04 315.53 *1 LS *-3.6431D-04 317.64 *1 L S *-2.9490D-04 319.75 *1 L S *-8.5350D-04 321.86 *1 LS *-3.1800D-04 323.97 *1 L S *-9.5497D-04 326.08 *1 LS * 1.5757D-04 328.19 *1 L S *-8.0553D-04 330.30 * 1 L S *-5.8949D-04 332.41 * 1 L TE *-1.0999D-03 334.52 * 1 + + L + + + + + + + *-5.9825D-04 336.63 * 1 L S * 2.4778D-04 338.74 * 1 L S *-2.1656D-04 340.85 * 1 L S * 2.7281D-05 342.96 * 1 L S * 7.9638D-06 345.07 * 1 L S *-1.0255D-03 347.18 * 1 L S * 3.4954D-04 349.29 * 1 L S *-5.4296D-04 351.40 * 1 L S *-3.1733D-04 353.51 * 1 L S *-8.2278D-04 355.62 * 1 + + + + + S + + + + * 2.8460D-04 357.73 * 1 L S * 6.1606D-04 359.84 * 1 L S * 6.2802D-04 361.95 * 1 L S * 7.7111D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 5.8538D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 281.770 0.000 0.000 91.607 0.000 8.393 0.000 283.880 0.000 0.000 91.642 0.000 8.358 0.000 285.990 0.000 0.000 91.630 0.000 8.370 0.000 288.100 0.000 0.000 91.637 0.000 8.363 0.000 290.210 0.000 0.000 91.623 0.000 8.377 0.000 292.320 0.000 0.000 91.639 0.000 8.361 0.000 294.430 0.000 0.000 91.623 0.000 8.377 0.000 296.540 0.000 0.000 91.626 0.000 8.374 0.000 298.650 0.000 0.000 91.606 0.000 8.394 0.000 300.760 0.000 0.000 91.572 0.000 8.428 0.000 302.870 0.000 0.000 91.564 0.000 8.436 0.000 304.980 0.000 0.000 91.539 0.000 8.461 0.000 307.090 0.000 0.000 91.526 0.000 8.474 0.000 309.200 0.000 0.000 91.542 0.000 8.458 0.000 311.310 0.000 0.000 91.521 0.000 8.479 0.000 313.420 0.000 0.000 91.518 0.000 8.482 0.000 315.530 0.000 0.000 91.517 0.000 8.483 0.000 317.640 0.000 0.000 91.532 0.000 8.468 0.000 319.750 0.000 0.000 91.544 0.000 8.456 0.000 321.860 0.000 0.000 91.568 0.000 8.432 0.000 323.970 0.000 0.000 91.584 0.000 8.416 0.000 326.080 0.000 0.000 91.582 0.000 8.418 0.000 328.190 0.000 0.000 91.585 0.000 8.415 0.000 330.300 0.000 0.000 91.604 0.000 8.396 0.000 332.410 0.000 0.000 91.642 0.000 8.358 0.000 334.520 0.000 0.000 91.654 0.000 8.346 0.000 336.630 0.000 0.000 91.643 0.000 8.357 0.000 338.740 0.000 0.000 91.663 0.000 8.337 0.000 340.850 0.000 0.000 91.685 0.000 8.315 0.000 342.960 0.000 0.000 91.694 0.000 8.306 0.000 345.070 0.000 0.000 91.690 0.000 8.310 0.000 347.180 0.000 0.000 91.683 0.000 8.317 0.000 349.290 0.000 0.000 91.689 0.000 8.311 0.000 351.400 0.000 0.000 91.693 0.000 8.307 0.000 353.510 0.000 0.000 91.705 0.000 8.295 0.000 355.620 0.000 0.000 91.712 0.000 8.288 0.000 357.730 0.000 0.000 91.744 0.000 8.256 0.000 359.840 0.000 0.000 91.767 0.000 8.233 0.000 361.950 0.000 0.000 91.786 0.000 8.214 0.000 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 281.77 *1 LS * 5.4179D-04 283.88 *1 LS * 9.5540D-04 285.99 *1 L S * 3.0346D-04 288.10 *1 L S * 1.1029D-04 290.21 *1 L S * 1.0941D-03 292.32 *1 + L S + + + + + + + + *-3.6324D-05 294.43 *1 L S * 1.1352D-03 296.54 *1 L S *-1.4182D-04 298.65 *1 LS * 4.7422D-04 300.76 *1 LS * 4.7356D-04 302.87 *1 LS * 3.0677D-04 304.98 *1 LS * 8.0965D-04 307.09 *1 LS * 9.4458D-04 309.20 *1 L S * 7.5675D-04 311.31 *1 LS * 2.3827D-04 313.42 *1 + L S + + + + + + + + *-4.8413D-04 315.53 *1 LS * 5.1156D-04 317.64 *1 L S *-4.6787D-04 319.75 *1 L S * 2.1377D-04 321.86 *1 L S * 1.8967D-04 323.97 * 1 L S *-7.8122D-04 326.08 * 1 L S * 2.7126D-04 328.19 * 1 L S *-2.0900D-04 330.30 * 1 L S * 7.0881D-04 332.41 * 1 L S *-3.4472D-04 334.52 * 1 + + L + + + + + + + * 6.5477D-05 336.63 * 1 L S * 2.8906D-04 338.74 * 1 L S *-6.0664D-04 340.85 * 1 L S *-3.4126D-04 342.96 * 1 L S * 9.9672D-04 345.07 * 1 L S * 2.8061D-04 347.18 * 1 L S *-4.5576D-04 349.29 * 1 L S *-2.7829D-04 351.40 * 1 L S * 2.6353D-04 353.51 * 1 L S * 3.1489D-04 355.62 * 1 + + + + L+ S + + + + * 8.7326D-04 357.73 * 1 L S * 5.3534D-04 359.84 * 1 L S * 1.1913D-04 361.95 * 1 L S * 1.1976D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 5.9909D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 281.770 0.000 0.000 89.422 0.000 10.578 0.000 283.880 0.000 0.000 89.464 0.000 10.536 0.000 285.990 0.000 0.000 89.449 0.000 10.551 0.000 288.100 0.000 0.000 89.458 0.000 10.542 0.000 290.210 0.000 0.000 89.441 0.000 10.559 0.000 292.320 0.000 0.000 89.461 0.000 10.539 0.000 294.430 0.000 0.000 89.441 0.000 10.559 0.000 296.540 0.000 0.000 89.444 0.000 10.556 0.000 298.650 0.000 0.000 89.421 0.000 10.579 0.000 300.760 0.000 0.000 89.379 0.000 10.621 0.000 302.870 0.000 0.000 89.368 0.000 10.632 0.000 304.980 0.000 0.000 89.338 0.000 10.662 0.000 307.090 0.000 0.000 89.321 0.000 10.679 0.000 309.200 0.000 0.000 89.342 0.000 10.658 0.000 311.310 0.000 0.000 89.316 0.000 10.684 0.000 313.420 0.000 0.000 89.312 0.000 10.688 0.000 315.530 0.000 0.000 89.310 0.000 10.690 0.000 317.640 0.000 0.000 89.329 0.000 10.671 0.000 319.750 0.000 0.000 89.344 0.000 10.656 0.000 321.860 0.000 0.000 89.373 0.000 10.627 0.000 323.970 0.000 0.000 89.392 0.000 10.608 0.000 326.080 0.000 0.000 89.390 0.000 10.610 0.000 328.190 0.000 0.000 89.395 0.000 10.605 0.000 330.300 0.000 0.000 89.417 0.000 10.583 0.000 332.410 0.000 0.000 89.465 0.000 10.535 0.000 334.520 0.000 0.000 89.479 0.000 10.521 0.000 336.630 0.000 0.000 89.466 0.000 10.534 0.000 338.740 0.000 0.000 89.490 0.000 10.510 0.000 340.850 0.000 0.000 89.518 0.000 10.482 0.000 342.960 0.000 0.000 89.528 0.000 10.472 0.000 345.070 0.000 0.000 89.523 0.000 10.477 0.000 347.180 0.000 0.000 89.515 0.000 10.485 0.000 349.290 0.000 0.000 89.522 0.000 10.478 0.000 351.400 0.000 0.000 89.527 0.000 10.473 0.000 353.510 0.000 0.000 89.542 0.000 10.458 0.000 355.620 0.000 0.000 89.551 0.000 10.449 0.000 357.730 0.000 0.000 89.589 0.000 10.411 0.000 359.840 0.000 0.000 89.619 0.000 10.381 0.000 361.950 0.000 0.000 89.642 0.000 10.358 0.000 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 281.77 *1 L S *-8.6852D-04 283.88 * 1 L TE *-1.2230D-03 285.99 * 1 L S *-6.0465D-04 288.10 * 1 L S *-1.9202D-04 290.21 * 1 L S *-6.0835D-04 292.32 * 1 + L S + + + + + + + + *-1.0881D-04 294.43 * 1 L S *-8.4876D-04 296.54 * 1 L S * 3.7143D-04 298.65 *1 L S *-4.0332D-04 300.76 *1 LTE *-1.0795D-03 302.87 *1 L S *-5.9252D-04 304.98 *1 L S *-4.4748D-04 307.09 *1 L S *-7.7903D-04 309.20 *1 L S *-3.2050D-04 311.31 *1 L S *-2.1520D-04 313.42 * 1 + L S + + + + + + + + *-4.1851D-04 315.53 * 1 L S *-4.7639D-04 317.64 * 1 L S * 4.8540D-05 319.75 * 1 L S *-2.4673D-04 321.86 * 1 L S *-1.8779D-04 323.97 * 1 L S *-6.9121D-04 326.08 * 1 L S *-1.1506D-04 328.19 * 1 L S *-1.1241D-04 330.30 * 1 L S *-1.2746D-03 332.41 * 1 L S *-5.7979D-05 334.52 * 1 + + L + + + + + + + *-4.4941D-04 336.63 * 1 L S *-1.2985D-03 338.74 * 1 L S *-1.0628D-03 340.85 * 1 L S * 1.7180D-04 342.96 * 1 L S *-3.3508D-04 345.07 * 1 L S *-6.4771D-04 347.18 * 1 L S *-3.0240D-04 349.29 * 1 L S *-2.0999D-04 351.40 * 1 L S *-8.6722D-04 353.51 * 1 L S * 2.4125D-04 355.62 * 1 + + + + L + S + + + + *-6.4190D-04 357.73 * 1 L S *-3.2758D-04 359.84 * 1 L S * 5.7911D-05 361.95 * 1 L S * 3.0853D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 6.2174D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 281.770 0.000 0.000 85.426 0.000 14.574 0.000 283.880 0.000 0.000 85.482 0.000 14.518 0.000 285.990 0.000 0.000 85.463 0.000 14.537 0.000 288.100 0.000 0.000 85.474 0.000 14.526 0.000 290.210 0.000 0.000 85.452 0.000 14.548 0.000 292.320 0.000 0.000 85.479 0.000 14.521 0.000 294.430 0.000 0.000 85.452 0.000 14.548 0.000 296.540 0.000 0.000 85.456 0.000 14.544 0.000 298.650 0.000 0.000 85.425 0.000 14.575 0.000 300.760 0.000 0.000 85.370 0.000 14.630 0.000 302.870 0.000 0.000 85.356 0.000 14.644 0.000 304.980 0.000 0.000 85.317 0.000 14.683 0.000 307.090 0.000 0.000 85.294 0.000 14.706 0.000 309.200 0.000 0.000 85.321 0.000 14.679 0.000 311.310 0.000 0.000 85.287 0.000 14.713 0.000 313.420 0.000 0.000 85.282 0.000 14.718 0.000 315.530 0.000 0.000 85.280 0.000 14.720 0.000 317.640 0.000 0.000 85.304 0.000 14.696 0.000 319.750 0.000 0.000 85.324 0.000 14.676 0.000 321.860 0.000 0.000 85.363 0.000 14.637 0.000 323.970 0.000 0.000 85.388 0.000 14.612 0.000 326.080 0.000 0.000 85.385 0.000 14.615 0.000 328.190 0.000 0.000 85.391 0.000 14.609 0.000 330.300 0.000 0.000 85.420 0.000 14.580 0.000 332.410 0.000 0.000 85.483 0.000 14.517 0.000 334.520 0.000 0.000 85.502 0.000 14.498 0.000 336.630 0.000 0.000 85.484 0.000 14.516 0.000 338.740 0.000 0.000 85.517 0.000 14.483 0.000 340.850 0.000 0.000 85.553 0.000 14.447 0.000 342.960 0.000 0.000 85.566 0.000 14.434 0.000 345.070 0.000 0.000 85.560 0.000 14.440 0.000 347.180 0.000 0.000 85.549 0.000 14.451 0.000 349.290 0.000 0.000 85.559 0.000 14.441 0.000 351.400 0.000 0.000 85.566 0.000 14.434 0.000 353.510 0.000 0.000 85.585 0.000 14.415 0.000 355.620 0.000 0.000 85.596 0.000 14.404 0.000 357.730 0.000 0.000 85.647 0.000 14.353 0.000 359.840 0.000 0.000 85.686 0.000 14.314 0.000 361.950 0.000 0.000 85.716 0.000 14.284 0.000 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 281.77 * 1 L S *-6.9445D-04 283.88 * 1 L TE *-1.2577D-03 285.99 * 1 L S *-4.1349D-05 288.10 * 1 L S *-5.5520D-04 290.21 * 1 L S *-8.9266D-04 292.32 * 1 +L S + + + + + + + + *-4.9119D-05 294.43 * 1 L S *-8.5699D-04 296.54 * 1 L S *-4.7618D-04 298.65 * 1 L S *-7.9495D-05 300.76 * 1 L TE *-5.5671D-04 302.87 * 1 L S *-1.0814D-03 304.98 * 1 L S *-9.8779D-04 307.09 * 1 L S *-4.9368D-04 309.20 * 1 L S *-7.6277D-04 311.31 * 1 L S *-8.1068D-04 313.42 * 1 + S + + + + + + + + * 4.2131D-04 315.53 * 1 L S *-4.8224D-04 317.64 * 1 L S *-1.0075D-03 319.75 * 1 L S * 2.0853D-04 321.86 * 1 L S * 4.4239D-05 323.97 * 1 L S * 2.0621D-05 326.08 * 1 L S *-9.0433D-04 328.19 * 1 L S *-5.5554D-04 330.30 * 1 L S * 2.1043D-04 332.41 * 1 L S *-2.0164D-04 334.52 * 1 + + L + + + + + + + *-2.9224D-04 336.63 * 1 L S *-1.0294D-03 338.74 * 1 L S * 6.6398D-04 340.85 * 1 L S * 7.0008D-04 342.96 * 1 L S *-1.2797D-03 345.07 * 1 L S * 2.5992D-04 347.18 * 1 L S *-1.2860D-03 349.29 * 1 L S *-1.0237D-03 351.40 * 1 L S *-1.2688D-03 353.51 * 1 L S *-1.9220D-04 355.62 * + 1 + + + L + S + + + + *-3.8541D-04 357.73 * 1 L S *-6.6075D-04 359.84 * 1 L S * 3.8603D-04 361.95 * 1 L S *-5.2526D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 7.3339D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 281.770 0.000 0.000 77.295 0.000 22.705 0.000 283.880 0.000 0.000 77.373 0.000 22.627 0.000 285.990 0.000 0.000 77.346 0.000 22.654 0.000 288.100 0.000 0.000 77.362 0.000 22.638 0.000 290.210 0.000 0.000 77.331 0.000 22.669 0.000 292.320 0.000 0.000 77.368 0.000 22.632 0.000 294.430 0.000 0.000 77.332 0.000 22.668 0.000 296.540 0.000 0.000 77.337 0.000 22.663 0.000 298.650 0.000 0.000 77.293 0.000 22.707 0.000 300.760 0.000 0.000 77.215 0.000 22.785 0.000 302.870 0.000 0.000 77.196 0.000 22.804 0.000 304.980 0.000 0.000 77.140 0.000 22.860 0.000 307.090 0.000 0.000 77.109 0.000 22.891 0.000 309.200 0.000 0.000 77.147 0.000 22.853 0.000 311.310 0.000 0.000 77.099 0.000 22.901 0.000 313.420 0.000 0.000 77.092 0.000 22.908 0.000 315.530 0.000 0.000 77.088 0.000 22.912 0.000 317.640 0.000 0.000 77.123 0.000 22.877 0.000 319.750 0.000 0.000 77.151 0.000 22.849 0.000 321.860 0.000 0.000 77.205 0.000 22.795 0.000 323.970 0.000 0.000 77.241 0.000 22.759 0.000 326.080 0.000 0.000 77.237 0.000 22.763 0.000 328.190 0.000 0.000 77.245 0.000 22.755 0.000 330.300 0.000 0.000 77.286 0.000 22.714 0.000 332.410 0.000 0.000 77.375 0.000 22.625 0.000 334.520 0.000 0.000 77.402 0.000 22.598 0.000 336.630 0.000 0.000 77.377 0.000 22.623 0.000 338.740 0.000 0.000 77.423 0.000 22.577 0.000 340.850 0.000 0.000 77.473 0.000 22.527 0.000 342.960 0.000 0.000 77.492 0.000 22.508 0.000 345.070 0.000 0.000 77.483 0.000 22.517 0.000 347.180 0.000 0.000 77.468 0.000 22.532 0.000 349.290 0.000 0.000 77.482 0.000 22.518 0.000 351.400 0.000 0.000 77.491 0.000 22.509 0.000 353.510 0.000 0.000 77.519 0.000 22.481 0.000 355.620 0.000 0.000 77.535 0.000 22.465 0.000 357.730 0.000 0.000 77.607 0.000 22.393 0.000 359.840 0.000 0.000 77.662 0.000 22.338 0.000 361.950 0.000 0.000 77.704 0.000 22.296 0.000 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 281.77 * 1 L S * 1.4202D-04 283.88 * 1 L TE *-5.3674D-04 285.99 * 1 L S *-1.2722D-04 288.10 * 1 L S *-4.2074D-04 290.21 * 1 L S *-6.3334D-04 292.32 * 1 L+ S + + + + + + + + * 2.1907D-04 294.43 * 1 L S *-4.3906D-05 296.54 * 1 L S *-5.5846D-04 298.65 * 1 L S *-1.0694D-03 300.76 * 1 L TE *-7.5982D-05 302.87 * 1 L S *-1.2073D-04 304.98 * 1 L S *-7.8854D-04 307.09 * 1 L S *-6.4058D-04 309.20 * 1 L S *-1.6152D-04 311.31 * 1 L S *-1.1150D-03 313.42 * 1 L+ S + + + + + + + + *-2.0153D-04 315.53 * 1 L S *-1.1012D-05 317.64 * 1 L S *-5.2633D-04 319.75 * 1 L S *-7.7177D-04 321.86 * 1 L S *-7.9565D-04 323.97 * 1 L S * 1.4662D-04 326.08 * 1 L S *-7.6719D-04 328.19 * 1 L S * 1.4308D-04 330.30 * 1 L S *-9.0560D-04 332.41 * 1 L S *-3.9077D-04 334.52 * + + + + + + + + + *-9.2683D-04 336.63 * 1 L S *-5.1123D-04 338.74 * 1 L S * 1.6707D-04 340.85 * 1 L S *-1.3475D-03 342.96 * 1 L S * 9.1101D-05 345.07 * 1 L S *-1.1491D-03 347.18 * 1 L S *-1.8855D-03 349.29 * 1 L S *-1.3212D-03 351.40 * 1 L S *-1.1276D-03 353.51 * 1 L S *-1.5665D-03 355.62 * + 1 + + L + + S + + + + *-1.8670D-03 357.73 * 1 L S *-1.2227D-03 359.84 * 1 L S *-1.5546D-03 361.95 * 1 L S *-1.0838D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 8.9700D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 281.770 0.000 0.000 66.204 0.000 33.796 0.000 283.880 0.000 0.000 66.304 0.000 33.696 0.000 285.990 0.000 0.000 66.270 0.000 33.730 0.000 288.100 0.000 0.000 66.291 0.000 33.709 0.000 290.210 0.000 0.000 66.250 0.000 33.750 0.000 292.320 0.000 0.000 66.298 0.000 33.702 0.000 294.430 0.000 0.000 66.251 0.000 33.749 0.000 296.540 0.000 0.000 66.257 0.000 33.743 0.000 298.650 0.000 0.000 66.202 0.000 33.798 0.000 300.760 0.000 0.000 66.103 0.000 33.897 0.000 302.870 0.000 0.000 66.079 0.000 33.921 0.000 304.980 0.000 0.000 66.007 0.000 33.993 0.000 307.090 0.000 0.000 65.967 0.000 34.033 0.000 309.200 0.000 0.000 66.016 0.000 33.984 0.000 311.310 0.000 0.000 65.954 0.000 34.046 0.000 313.420 0.000 0.000 65.946 0.000 34.054 0.000 315.530 0.000 0.000 65.941 0.000 34.059 0.000 317.640 0.000 0.000 65.985 0.000 34.015 0.000 319.750 0.000 0.000 66.021 0.000 33.979 0.000 321.860 0.000 0.000 66.091 0.000 33.909 0.000 323.970 0.000 0.000 66.135 0.000 33.865 0.000 326.080 0.000 0.000 66.131 0.000 33.869 0.000 328.190 0.000 0.000 66.140 0.000 33.860 0.000 330.300 0.000 0.000 66.194 0.000 33.806 0.000 332.410 0.000 0.000 66.306 0.000 33.694 0.000 334.520 0.000 0.000 66.341 0.000 33.659 0.000 336.630 0.000 0.000 66.309 0.000 33.691 0.000 338.740 0.000 0.000 66.367 0.000 33.633 0.000 340.850 0.000 0.000 66.432 0.000 33.568 0.000 342.960 0.000 0.000 66.456 0.000 33.544 0.000 345.070 0.000 0.000 66.445 0.000 33.555 0.000 347.180 0.000 0.000 66.426 0.000 33.574 0.000 349.290 0.000 0.000 66.443 0.000 33.557 0.000 351.400 0.000 0.000 66.455 0.000 33.545 0.000 353.510 0.000 0.000 66.491 0.000 33.509 0.000 355.620 0.000 0.000 66.511 0.000 33.489 0.000 357.730 0.000 0.000 66.603 0.000 33.397 0.000 359.840 0.000 0.000 66.673 0.000 33.327 0.000 361.950 0.000 0.000 66.728 0.000 33.272 0.000 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 281.77 * 1 L S * 2.5414D-04 283.88 * 1 L ET * 4.0451D-04 285.99 * 1 L S * 7.0946D-04 288.10 * 1 L S *-5.1220D-04 290.21 * 1 L S * 2.7388D-04 292.32 * 1 L + S + + + + + + + + * 4.9471D-04 294.43 * 1 L S *-4.8149D-05 296.54 * 1 L S * 2.3358D-04 298.65 * 1 L S * 1.0697D-03 300.76 * 1 L S *-6.3567D-05 302.87 * 1 L S * 6.4339D-04 304.98 * 1 L S * 7.6894D-04 307.09 * 1 L S *-1.2320D-04 309.20 * 1 L S * 7.4400D-04 311.31 * 1 L S * 1.1407D-03 313.42 * 1 L + S + + + + + + + + * 4.4073D-04 315.53 * 1 L S *-3.8707D-04 317.64 * 1 L S * 7.6548D-04 319.75 * 1 L S *-4.4639D-04 321.86 * 1 L S * 6.2716D-04 323.97 * 1 L S * 4.4057D-04 326.08 * 1 L S * 1.9841D-04 328.19 * 1 L S * 1.7005D-03 330.30 * 1 L S * 1.4754D-04 332.41 * 1 L S * 6.9608D-04 334.52 * +1 L + + + + + + + + * 4.1216D-04 336.63 * 1 L S * 9.0966D-04 338.74 * 1 L S *-1.2186D-04 340.85 * 1 L S *-1.2564D-04 342.96 * 1 L S *-1.0861D-03 345.07 * 1 L S * 5.5464D-04 347.18 * 1 L S * 4.8784D-04 349.29 * 1 L S * 8.5428D-04 351.40 * 1 L S *-3.0566D-04 353.51 * 1 L S *-2.8898D-04 355.62 * + +1 + L + + S + + + + *-2.0253D-04 357.73 * 1 L S *-1.6715D-04 359.84 * 1 L S *-5.1514D-04 361.95 * 1 L S *-9.5947D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 6.4646D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 281.770 0.000 0.000 60.492 0.000 39.508 0.000 283.880 0.000 0.000 60.599 0.000 39.401 0.000 285.990 0.000 0.000 60.563 0.000 39.437 0.000 288.100 0.000 0.000 60.585 0.000 39.415 0.000 290.210 0.000 0.000 60.542 0.000 39.458 0.000 292.320 0.000 0.000 60.593 0.000 39.407 0.000 294.430 0.000 0.000 60.543 0.000 39.457 0.000 296.540 0.000 0.000 60.549 0.000 39.451 0.000 298.650 0.000 0.000 60.490 0.000 39.510 0.000 300.760 0.000 0.000 60.384 0.000 39.616 0.000 302.870 0.000 0.000 60.358 0.000 39.642 0.000 304.980 0.000 0.000 60.282 0.000 39.718 0.000 307.090 0.000 0.000 60.240 0.000 39.760 0.000 309.200 0.000 0.000 60.291 0.000 39.709 0.000 311.310 0.000 0.000 60.226 0.000 39.774 0.000 313.420 0.000 0.000 60.217 0.000 39.783 0.000 315.530 0.000 0.000 60.212 0.000 39.788 0.000 317.640 0.000 0.000 60.259 0.000 39.741 0.000 319.750 0.000 0.000 60.297 0.000 39.703 0.000 321.860 0.000 0.000 60.371 0.000 39.629 0.000 323.970 0.000 0.000 60.419 0.000 39.581 0.000 326.080 0.000 0.000 60.414 0.000 39.586 0.000 328.190 0.000 0.000 60.424 0.000 39.576 0.000 330.300 0.000 0.000 60.481 0.000 39.519 0.000 332.410 0.000 0.000 60.602 0.000 39.398 0.000 334.520 0.000 0.000 60.639 0.000 39.361 0.000 336.630 0.000 0.000 60.604 0.000 39.396 0.000 338.740 0.000 0.000 60.667 0.000 39.333 0.000 340.850 0.000 0.000 60.736 0.000 39.264 0.000 342.960 0.000 0.000 60.762 0.000 39.238 0.000 345.070 0.000 0.000 60.749 0.000 39.251 0.000 347.180 0.000 0.000 60.730 0.000 39.270 0.000 349.290 0.000 0.000 60.748 0.000 39.252 0.000 351.400 0.000 0.000 60.761 0.000 39.239 0.000 353.510 0.000 0.000 60.799 0.000 39.201 0.000 355.620 0.000 0.000 60.820 0.000 39.180 0.000 357.730 0.000 0.000 60.919 0.000 39.081 0.000 359.840 0.000 0.000 60.994 0.000 39.006 0.000 361.950 0.000 0.000 61.053 0.000 38.947 0.000 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 281.77 * 1 L S *-3.8338D-04 283.88 * 1 L S *-5.5205D-04 285.99 * 1 L S * 2.5732D-04 288.10 * 1 L S *-6.2598D-04 290.21 * 1 L S *-2.3444D-04 292.32 * 1 L + S + + + + + + + + * 8.5203D-04 294.43 * 1 L S * 1.3177D-04 296.54 * 1 L S *-3.7909D-04 298.65 * 1 L S *-7.1254D-05 300.76 * 1 L ET * 7.3608D-04 302.87 * 1 L S *-2.0231D-04 304.98 * 1 L S * 9.2065D-05 307.09 * 1 L S * 5.5993D-04 309.20 * 1 L S * 4.7727D-04 311.31 * 1 L S * 9.9810D-04 313.42 * 1 L + S + + + + + + + + * 5.5164D-05 315.53 * 1 L ET * 4.9483D-04 317.64 * 1 L S * 4.4828D-04 319.75 * 1 L S * 4.6946D-04 321.86 * 1 L S *-1.4086D-03 323.97 * 1 L S * 5.0862D-04 326.08 * 1 L S * 2.2848D-04 328.19 * 1 L S *-3.6650D-04 330.30 * 1 L S * 7.2206D-04 332.41 * 1 L S * 1.1048D-03 334.52 * + 1 L + + + + + + + + * 1.2200D-03 336.63 * 1 L S * 4.9154D-04 338.74 * 1 L S * 1.1012D-04 340.85 * 1 L S *-1.2804D-04 342.96 * 1 L S * 1.0267D-03 345.07 * 1 L S * 3.8275D-04 347.18 * 1 L S *-6.0601D-04 349.29 * 1 L S * 1.7142D-04 351.40 * 1 L S *-3.8012D-04 353.51 * 1 L S * 1.4559D-03 355.62 * + + 1 + L + + S + + + + *-1.7155D-04 357.73 * 1 L S *-6.9473D-04 359.84 * 1 L S *-2.5255D-05 361.95 * 1 L S * 5.8667D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 6.4311D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 281.770 0.000 0.000 57.879 0.000 42.121 0.000 283.880 0.000 0.000 57.988 0.000 42.012 0.000 285.990 0.000 0.000 57.951 0.000 42.049 0.000 288.100 0.000 0.000 57.973 0.000 42.027 0.000 290.210 0.000 0.000 57.929 0.000 42.071 0.000 292.320 0.000 0.000 57.981 0.000 42.019 0.000 294.430 0.000 0.000 57.930 0.000 42.070 0.000 296.540 0.000 0.000 57.937 0.000 42.063 0.000 298.650 0.000 0.000 57.877 0.000 42.123 0.000 300.760 0.000 0.000 57.769 0.000 42.231 0.000 302.870 0.000 0.000 57.742 0.000 42.258 0.000 304.980 0.000 0.000 57.665 0.000 42.335 0.000 307.090 0.000 0.000 57.621 0.000 42.379 0.000 309.200 0.000 0.000 57.674 0.000 42.326 0.000 311.310 0.000 0.000 57.607 0.000 42.393 0.000 313.420 0.000 0.000 57.598 0.000 42.402 0.000 315.530 0.000 0.000 57.593 0.000 42.407 0.000 317.640 0.000 0.000 57.641 0.000 42.359 0.000 319.750 0.000 0.000 57.680 0.000 42.320 0.000 321.860 0.000 0.000 57.755 0.000 42.245 0.000 323.970 0.000 0.000 57.804 0.000 42.196 0.000 326.080 0.000 0.000 57.799 0.000 42.201 0.000 328.190 0.000 0.000 57.810 0.000 42.190 0.000 330.300 0.000 0.000 57.867 0.000 42.133 0.000 332.410 0.000 0.000 57.990 0.000 42.010 0.000 334.520 0.000 0.000 58.028 0.000 41.972 0.000 336.630 0.000 0.000 57.993 0.000 42.007 0.000 338.740 0.000 0.000 58.057 0.000 41.943 0.000 340.850 0.000 0.000 58.127 0.000 41.873 0.000 342.960 0.000 0.000 58.154 0.000 41.846 0.000 345.070 0.000 0.000 58.141 0.000 41.859 0.000 347.180 0.000 0.000 58.121 0.000 41.879 0.000 349.290 0.000 0.000 58.139 0.000 41.861 0.000 351.400 0.000 0.000 58.152 0.000 41.848 0.000 353.510 0.000 0.000 58.192 0.000 41.808 0.000 355.620 0.000 0.000 58.213 0.000 41.787 0.000 357.730 0.000 0.000 58.314 0.000 41.686 0.000 359.840 0.000 0.000 58.391 0.000 41.609 0.000 361.950 0.000 0.000 58.451 0.000 41.549 0.000 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 281.77 * 1L S *-1.6558D-03 283.88 * 1L S *-5.5774D-04 285.99 * 1L S *-1.6289D-03 288.10 * 1L S *-7.0928D-04 290.21 * 1L S *-9.7318D-04 292.32 * 1L + S + + + + + + + + *-1.7670D-03 294.43 * 1L S *-1.0465D-03 296.54 * 1L S *-5.7544D-04 298.65 * 1L S *-9.6752D-04 300.76 * * S *-1.9067D-04 302.87 * * S * 1.9016D-04 304.98 * * S *-6.4942D-04 307.09 * * S *-3.6595D-04 309.20 * 1L S * 1.4794D-04 311.31 * 1L S *-3.5267D-04 313.42 * 1L + S + + + + + + + + *-5.4382D-04 315.53 * * S *-5.6158D-04 317.64 * 1L S *-9.5333D-05 319.75 * 1L S *-4.3017D-04 321.86 * 1L S * 6.0197D-04 323.97 * 1L S * 1.6284D-04 326.08 * 1L S *-1.2808D-05 328.19 * 1L S *-5.0529D-04 330.30 * 1L S *-6.0044D-04 332.41 * 1L S *-1.9999D-04 334.52 * + 1L + + + + + + + + *-2.2629D-04 336.63 * 1 L S *-1.5956D-04 338.74 * 1 L S * 3.7113D-04 340.85 * 1 L S *-1.3360D-04 342.96 * 1 L S *-1.2660D-03 345.07 * 1 L S *-4.1393D-04 347.18 * 1 L S * 1.7567D-04 349.29 * 1 L S * 1.0053D-03 351.40 * 1 L S * 6.9464D-04 353.51 * 1 L S *-5.7744D-05 355.62 * + + 1 L+ + + S + + + + *-1.5447D-04 357.73 * 1 L S *-1.7956D-04 359.84 * 1 L S *-6.2952D-04 361.95 * 1 L S *-7.8097D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 7.3266D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 281.770 0.000 0.000 52.762 0.000 47.238 0.000 283.880 0.000 0.000 52.873 0.000 47.127 0.000 285.990 0.000 0.000 52.835 0.000 47.165 0.000 288.100 0.000 0.000 52.858 0.000 47.142 0.000 290.210 0.000 0.000 52.813 0.000 47.187 0.000 292.320 0.000 0.000 52.866 0.000 47.134 0.000 294.430 0.000 0.000 52.814 0.000 47.186 0.000 296.540 0.000 0.000 52.821 0.000 47.179 0.000 298.650 0.000 0.000 52.759 0.000 47.241 0.000 300.760 0.000 0.000 52.649 0.000 47.351 0.000 302.870 0.000 0.000 52.622 0.000 47.378 0.000 304.980 0.000 0.000 52.543 0.000 47.457 0.000 307.090 0.000 0.000 52.498 0.000 47.502 0.000 309.200 0.000 0.000 52.552 0.000 47.448 0.000 311.310 0.000 0.000 52.484 0.000 47.516 0.000 313.420 0.000 0.000 52.475 0.000 47.525 0.000 315.530 0.000 0.000 52.469 0.000 47.531 0.000 317.640 0.000 0.000 52.518 0.000 47.482 0.000 319.750 0.000 0.000 52.558 0.000 47.442 0.000 321.860 0.000 0.000 52.635 0.000 47.365 0.000 323.970 0.000 0.000 52.685 0.000 47.315 0.000 326.080 0.000 0.000 52.680 0.000 47.320 0.000 328.190 0.000 0.000 52.691 0.000 47.309 0.000 330.300 0.000 0.000 52.750 0.000 47.250 0.000 332.410 0.000 0.000 52.876 0.000 47.124 0.000 334.520 0.000 0.000 52.914 0.000 47.086 0.000 336.630 0.000 0.000 52.878 0.000 47.122 0.000 338.740 0.000 0.000 52.944 0.000 47.056 0.000 340.850 0.000 0.000 53.016 0.000 46.984 0.000 342.960 0.000 0.000 53.043 0.000 46.957 0.000 345.070 0.000 0.000 53.030 0.000 46.970 0.000 347.180 0.000 0.000 53.009 0.000 46.991 0.000 349.290 0.000 0.000 53.028 0.000 46.972 0.000 351.400 0.000 0.000 53.041 0.000 46.959 0.000 353.510 0.000 0.000 53.081 0.000 46.919 0.000 355.620 0.000 0.000 53.104 0.000 46.896 0.000 357.730 0.000 0.000 53.207 0.000 46.793 0.000 359.840 0.000 0.000 53.285 0.000 46.715 0.000 361.950 0.000 0.000 53.347 0.000 46.653 0.000 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 281.77 * L1 S *-9.0840D-04 283.88 * L1 S *-2.2684D-04 285.99 * L1 S *-1.2221D-03 288.10 * L1 S *-9.5135D-04 290.21 * L1 S *-8.6819D-04 292.32 * L1 + S + + + + + + + + *-2.6695D-04 294.43 * L1 S *-5.7602D-04 296.54 * L1 S *-3.7347D-04 298.65 * L1 S *-6.6603D-04 300.76 * * S * 1.1700D-04 302.87 * L1 S * 1.8239D-04 304.98 * * S * 1.4821D-04 307.09 * * S * 1.7791D-04 309.20 * L1 S *-9.0166D-04 311.31 * L1 S * 3.2691D-04 313.42 * L1 + S + + + + + + + + * 3.9676D-04 315.53 * * S * 2.6807D-04 317.64 * L1 S *-3.9584D-04 319.75 * L1 S * 8.7473D-04 321.86 * L1 S *-8.5199D-05 323.97 * L1 S * 1.0440D-03 326.08 * L1 S * 5.0048D-05 328.19 * L1 S *-3.2831D-04 330.30 * L1 S * 9.4374D-04 332.41 * L1 S * 5.0325D-04 334.52 * + L1 + + + + + + + + * 1.5795D-03 336.63 * L 1 S * 2.7243D-04 338.74 * L 1 S * 9.4473D-04 340.85 * L 1 S * 8.1675D-04 342.96 * L 1 S *-1.7916D-04 345.07 * L 1 S *-4.7203D-04 347.18 * L 1 S *-1.5306D-04 349.29 * L 1 S * 1.1650D-03 351.40 * L 1 S * 1.2780D-03 353.51 * L 1 S * 7.5558D-04 355.62 * + + L 1 + + + ET + + + + * 9.4261D-04 357.73 * L 1 S * 1.3989D-04 359.84 * L 1 S * 2.9115D-05 361.95 * L 1 S *-6.1005D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 7.1258D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 281.770 0.000 0.000 47.241 0.000 52.759 0.000 283.880 0.000 0.000 47.352 0.000 52.648 0.000 285.990 0.000 0.000 47.314 0.000 52.686 0.000 288.100 0.000 0.000 47.337 0.000 52.663 0.000 290.210 0.000 0.000 47.292 0.000 52.708 0.000 292.320 0.000 0.000 47.346 0.000 52.654 0.000 294.430 0.000 0.000 47.293 0.000 52.707 0.000 296.540 0.000 0.000 47.300 0.000 52.700 0.000 298.650 0.000 0.000 47.239 0.000 52.761 0.000 300.760 0.000 0.000 47.128 0.000 52.872 0.000 302.870 0.000 0.000 47.101 0.000 52.899 0.000 304.980 0.000 0.000 47.022 0.000 52.978 0.000 307.090 0.000 0.000 46.978 0.000 53.022 0.000 309.200 0.000 0.000 47.032 0.000 52.968 0.000 311.310 0.000 0.000 46.963 0.000 53.037 0.000 313.420 0.000 0.000 46.954 0.000 53.046 0.000 315.530 0.000 0.000 46.949 0.000 53.051 0.000 317.640 0.000 0.000 46.998 0.000 53.002 0.000 319.750 0.000 0.000 47.038 0.000 52.962 0.000 321.860 0.000 0.000 47.115 0.000 52.885 0.000 323.970 0.000 0.000 47.164 0.000 52.836 0.000 326.080 0.000 0.000 47.159 0.000 52.841 0.000 328.190 0.000 0.000 47.170 0.000 52.830 0.000 330.300 0.000 0.000 47.229 0.000 52.771 0.000 332.410 0.000 0.000 47.355 0.000 52.645 0.000 334.520 0.000 0.000 47.393 0.000 52.607 0.000 336.630 0.000 0.000 47.357 0.000 52.643 0.000 338.740 0.000 0.000 47.423 0.000 52.577 0.000 340.850 0.000 0.000 47.495 0.000 52.505 0.000 342.960 0.000 0.000 47.522 0.000 52.478 0.000 345.070 0.000 0.000 47.509 0.000 52.491 0.000 347.180 0.000 0.000 47.489 0.000 52.511 0.000 349.290 0.000 0.000 47.507 0.000 52.493 0.000 351.400 0.000 0.000 47.521 0.000 52.479 0.000 353.510 0.000 0.000 47.561 0.000 52.439 0.000 355.620 0.000 0.000 47.583 0.000 52.417 0.000 357.730 0.000 0.000 47.686 0.000 52.314 0.000 359.840 0.000 0.000 47.765 0.000 52.235 0.000 361.950 0.000 0.000 47.827 0.000 52.173 0.000 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 281.77 * L 1 S *-9.5065D-05 283.88 * L 1 S *-1.2662D-03 285.99 * L 1 S *-4.3231D-04 288.10 * L 1 S *-1.1173D-04 290.21 * L 1 S * 1.4087D-04 292.32 * L 1+ S + + + + + + + + * 3.2639D-06 294.43 * L 1 S * 1.8489D-05 296.54 * L 1 S *-1.9671D-04 298.65 * L 1 S * 1.7369D-04 300.76 * L 1 S *-4.3554D-05 302.87 * L 1 S * 1.0883D-05 304.98 * L 1 S * 1.2466D-04 307.09 * L 1 S * 8.9115D-05 309.20 * L 1 S * 5.9000D-05 311.31 * L 1 S * 2.0538D-04 313.42 * L 1+ S + + + + + + + + * 2.8805D-04 315.53 * L 1 S * 4.4585D-04 317.64 * L 1 S *-9.5591D-05 319.75 * L 1 S * 9.1244D-04 321.86 * L 1 S * 1.6755D-04 323.97 * L 1 S * 5.0430D-04 326.08 * L 1 S * 5.2354D-04 328.19 * L 1 S * 6.1649D-05 330.30 * L 1 S * 8.2827D-04 332.41 * L 1 S * 3.7226D-04 334.52 * L+ + + + + + + + + * 8.2850D-05 336.63 * L 1 S * 2.3513D-04 338.74 * L 1 S * 4.6559D-04 340.85 * L 1 S * 5.5733D-04 342.96 * L 1 S *-5.6963D-04 345.07 * L 1 S * 5.5802D-04 347.18 * L 1 S * 1.3837D-03 349.29 * L 1 S *-2.6526D-05 351.40 * L 1 S * 8.1579D-04 353.51 * L 1 S *-6.6111D-05 355.62 * + L + + 1 + + S + + + + * 3.2676D-04 357.73 * L 1 S *-5.4386D-04 359.84 * L 1 S *-1.7132D-04 361.95 * L 1 S *-6.0257D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 4.9554D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 281.770 0.000 0.000 31.470 0.000 68.530 0.000 283.880 0.000 0.000 31.567 0.000 68.433 0.000 285.990 0.000 0.000 31.534 0.000 68.466 0.000 288.100 0.000 0.000 31.554 0.000 68.446 0.000 290.210 0.000 0.000 31.515 0.000 68.485 0.000 292.320 0.000 0.000 31.561 0.000 68.439 0.000 294.430 0.000 0.000 31.516 0.000 68.484 0.000 296.540 0.000 0.000 31.522 0.000 68.478 0.000 298.650 0.000 0.000 31.468 0.000 68.532 0.000 300.760 0.000 0.000 31.373 0.000 68.627 0.000 302.870 0.000 0.000 31.350 0.000 68.650 0.000 304.980 0.000 0.000 31.281 0.000 68.719 0.000 307.090 0.000 0.000 31.243 0.000 68.757 0.000 309.200 0.000 0.000 31.289 0.000 68.711 0.000 311.310 0.000 0.000 31.231 0.000 68.769 0.000 313.420 0.000 0.000 31.223 0.000 68.777 0.000 315.530 0.000 0.000 31.218 0.000 68.782 0.000 317.640 0.000 0.000 31.260 0.000 68.740 0.000 319.750 0.000 0.000 31.295 0.000 68.705 0.000 321.860 0.000 0.000 31.361 0.000 68.639 0.000 323.970 0.000 0.000 31.404 0.000 68.596 0.000 326.080 0.000 0.000 31.399 0.000 68.601 0.000 328.190 0.000 0.000 31.409 0.000 68.591 0.000 330.300 0.000 0.000 31.460 0.000 68.540 0.000 332.410 0.000 0.000 31.569 0.000 68.431 0.000 334.520 0.000 0.000 31.602 0.000 68.398 0.000 336.630 0.000 0.000 31.571 0.000 68.429 0.000 338.740 0.000 0.000 31.628 0.000 68.372 0.000 340.850 0.000 0.000 31.691 0.000 68.309 0.000 342.960 0.000 0.000 31.714 0.000 68.286 0.000 345.070 0.000 0.000 31.703 0.000 68.297 0.000 347.180 0.000 0.000 31.685 0.000 68.315 0.000 349.290 0.000 0.000 31.701 0.000 68.299 0.000 351.400 0.000 0.000 31.713 0.000 68.287 0.000 353.510 0.000 0.000 31.748 0.000 68.252 0.000 355.620 0.000 0.000 31.767 0.000 68.233 0.000 357.730 0.000 0.000 31.857 0.000 68.143 0.000 359.840 0.000 0.000 31.925 0.000 68.075 0.000 361.950 0.000 0.000 31.979 0.000 68.021 0.000 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 281.77 * L 1 S *-3.3201D-04 283.88 * L 1 S *-6.2107D-04 285.99 * L 1 S *-9.0843D-04 288.10 * L 1 S * 7.7376D-06 290.21 * L 1 S *-4.9414D-04 292.32 * L +1 S + + + + + + + + *-6.2143D-04 294.43 * L 1 S *-1.1295D-03 296.54 * L 1 S *-7.2733D-05 298.65 * L 1 S * 2.0487D-04 300.76 * L 1 S * 7.1021D-04 302.87 * L 1 S *-6.6571D-04 304.98 * L 1 S * 1.8729D-05 307.09 * L 1 S * 8.3248D-05 309.20 * L 1 S * 8.9832D-04 311.31 * L 1 S * 2.8515D-05 313.42 * L +1 S + + + + + + + + * 3.9792D-04 315.53 * L 1 S * 1.8135D-03 317.64 * L 1 S * 1.1069D-03 319.75 * L 1 S * 6.7599D-05 321.86 * L 1 S * 6.4245D-04 323.97 * L 1 S * 6.7186D-04 326.08 * L 1 S * 2.7759D-04 328.19 * L 1 S * 1.1974D-03 330.30 * L 1 S * 4.7079D-04 332.41 * L 1 S *-2.1879D-04 334.52 * L + + 1 + + + + + + + *-3.6559D-04 336.63 * L 1 S * 7.1408D-04 338.74 * L 1 S * 3.0024D-04 340.85 * L 1 S *-4.3659D-04 342.96 * L 1 S *-9.9967D-05 345.07 * L 1 S * 4.6845D-04 347.18 * L 1 S * 7.4810D-04 349.29 * L 1 S * 9.0582D-04 351.40 * L 1 S * 1.4693D-03 353.51 * L 1 S *-9.3902D-04 355.62 * L+ + + + 1 + S + + + + *-9.1348D-04 357.73 * L 1 S *-1.6353D-04 359.84 * L 1 S *-1.1224D-03 361.95 * L 1 S *-1.2393D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 7.6388D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 281.770 0.000 0.000 17.883 0.000 82.117 0.000 283.880 0.000 0.000 17.949 0.000 82.051 0.000 285.990 0.000 0.000 17.927 0.000 82.073 0.000 288.100 0.000 0.000 17.940 0.000 82.060 0.000 290.210 0.000 0.000 17.914 0.000 82.086 0.000 292.320 0.000 0.000 17.945 0.000 82.055 0.000 294.430 0.000 0.000 17.914 0.000 82.086 0.000 296.540 0.000 0.000 17.919 0.000 82.081 0.000 298.650 0.000 0.000 17.882 0.000 82.118 0.000 300.760 0.000 0.000 17.817 0.000 82.183 0.000 302.870 0.000 0.000 17.801 0.000 82.199 0.000 304.980 0.000 0.000 17.755 0.000 82.245 0.000 307.090 0.000 0.000 17.729 0.000 82.271 0.000 309.200 0.000 0.000 17.760 0.000 82.240 0.000 311.310 0.000 0.000 17.720 0.000 82.280 0.000 313.420 0.000 0.000 17.715 0.000 82.285 0.000 315.530 0.000 0.000 17.712 0.000 82.288 0.000 317.640 0.000 0.000 17.740 0.000 82.260 0.000 319.750 0.000 0.000 17.764 0.000 82.236 0.000 321.860 0.000 0.000 17.809 0.000 82.191 0.000 323.970 0.000 0.000 17.838 0.000 82.162 0.000 326.080 0.000 0.000 17.835 0.000 82.165 0.000 328.190 0.000 0.000 17.842 0.000 82.158 0.000 330.300 0.000 0.000 17.877 0.000 82.123 0.000 332.410 0.000 0.000 17.951 0.000 82.049 0.000 334.520 0.000 0.000 17.974 0.000 82.026 0.000 336.630 0.000 0.000 17.952 0.000 82.048 0.000 338.740 0.000 0.000 17.991 0.000 82.009 0.000 340.850 0.000 0.000 18.034 0.000 81.966 0.000 342.960 0.000 0.000 18.050 0.000 81.950 0.000 345.070 0.000 0.000 18.042 0.000 81.958 0.000 347.180 0.000 0.000 18.030 0.000 81.970 0.000 349.290 0.000 0.000 18.041 0.000 81.959 0.000 351.400 0.000 0.000 18.049 0.000 81.951 0.000 353.510 0.000 0.000 18.073 0.000 81.927 0.000 355.620 0.000 0.000 18.086 0.000 81.914 0.000 357.730 0.000 0.000 18.147 0.000 81.853 0.000 359.840 0.000 0.000 18.194 0.000 81.806 0.000 361.950 0.000 0.000 18.231 0.000 81.769 0.000 1 COMPARISON SPECTRA NUMBER 13 RESIDUAL 281.77 *L 1S * 1.1692D-03 283.88 *L 1 S *-1.7081D-04 285.99 *L 1 S * 6.4054D-04 288.10 *L 1 S *-2.4382D-04 290.21 *L 1 S * 8.7447D-04 292.32 *L + 1 S + + + + + + + + * 3.0756D-04 294.43 *L 1 S * 7.4738D-04 296.54 *L 1 S * 5.5467D-04 298.65 *L 1S * 1.9856D-04 300.76 *L 1 S *-4.2087D-04 302.87 *L 1S * 1.1201D-05 304.98 *L 1S * 6.0044D-04 307.09 *L 1 S *-7.4834D-05 309.20 *L 1S *-4.2314D-04 311.31 *L 1S *-5.5153D-04 313.42 *L + 1 S + + + + + + + + * 5.0412D-04 315.53 *L 1 S *-1.1118D-03 317.64 *L 1 S * 4.2119D-04 319.75 *L 1 S * 1.4196D-04 321.86 *L 1S *-1.8332D-05 323.97 * L 1 S *-1.5019D-03 326.08 * L 1 S *-5.4170D-04 328.19 * L 1 TE *-9.0301D-04 330.30 * L 1 TE *-6.2295D-04 332.41 * L 1 S *-8.3056D-04 334.52 * L + + 1 + + + + + + + *-4.9466D-04 336.63 * L 1 S *-2.7347D-04 338.74 * L 1 S *-1.1158D-03 340.85 * L 1 S *-4.1785D-04 342.96 * L 1 S *-6.5772D-05 345.07 * L 1 S *-1.4096D-03 347.18 * L 1 S *-7.3976D-04 349.29 * L 1 S *-9.5106D-04 351.40 * L 1 S *-9.5943D-04 353.51 * L 1 S *-6.9752D-04 355.62 * L + + + + 1+ ET + + + + * 5.2138D-04 357.73 * L 1 S *-9.6176D-04 359.84 * L 1 S *-1.0729D-03 361.95 * L 1 S *-4.5151D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 13 = 7.3392D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 281.770 0.000 0.000 10.385 0.000 89.615 0.000 283.880 0.000 0.000 10.427 0.000 89.573 0.000 285.990 0.000 0.000 10.412 0.000 89.588 0.000 288.100 0.000 0.000 10.421 0.000 89.579 0.000 290.210 0.000 0.000 10.404 0.000 89.596 0.000 292.320 0.000 0.000 10.424 0.000 89.576 0.000 294.430 0.000 0.000 10.404 0.000 89.596 0.000 296.540 0.000 0.000 10.407 0.000 89.593 0.000 298.650 0.000 0.000 10.384 0.000 89.616 0.000 300.760 0.000 0.000 10.343 0.000 89.657 0.000 302.870 0.000 0.000 10.333 0.000 89.667 0.000 304.980 0.000 0.000 10.303 0.000 89.697 0.000 307.090 0.000 0.000 10.287 0.000 89.713 0.000 309.200 0.000 0.000 10.307 0.000 89.693 0.000 311.310 0.000 0.000 10.282 0.000 89.718 0.000 313.420 0.000 0.000 10.278 0.000 89.722 0.000 315.530 0.000 0.000 10.276 0.000 89.724 0.000 317.640 0.000 0.000 10.294 0.000 89.706 0.000 319.750 0.000 0.000 10.309 0.000 89.691 0.000 321.860 0.000 0.000 10.338 0.000 89.662 0.000 323.970 0.000 0.000 10.356 0.000 89.644 0.000 326.080 0.000 0.000 10.354 0.000 89.646 0.000 328.190 0.000 0.000 10.358 0.000 89.642 0.000 330.300 0.000 0.000 10.381 0.000 89.619 0.000 332.410 0.000 0.000 10.428 0.000 89.572 0.000 334.520 0.000 0.000 10.442 0.000 89.558 0.000 336.630 0.000 0.000 10.428 0.000 89.572 0.000 338.740 0.000 0.000 10.453 0.000 89.547 0.000 340.850 0.000 0.000 10.480 0.000 89.520 0.000 342.960 0.000 0.000 10.490 0.000 89.510 0.000 345.070 0.000 0.000 10.486 0.000 89.514 0.000 347.180 0.000 0.000 10.478 0.000 89.522 0.000 349.290 0.000 0.000 10.485 0.000 89.515 0.000 351.400 0.000 0.000 10.490 0.000 89.510 0.000 353.510 0.000 0.000 10.505 0.000 89.495 0.000 355.620 0.000 0.000 10.513 0.000 89.487 0.000 357.730 0.000 0.000 10.552 0.000 89.448 0.000 359.840 0.000 0.000 10.582 0.000 89.418 0.000 361.950 0.000 0.000 10.606 0.000 89.394 0.000 1 COMPARISON SPECTRA NUMBER 14 RESIDUAL 281.77 * S *-6.9827D-04 283.88 * 1S * 9.2533D-05 285.99 * 1S * 4.8705D-04 288.10 * 1S * 3.8926D-04 290.21 * 1S *-3.9380D-04 292.32 * + 1S + + + + + + + + * 1.0388D-04 294.43 * 1S * 8.2898D-04 296.54 * 1S *-2.2699D-04 298.65 * 1S * 1.1119D-04 300.76 * 1S *-3.2163D-04 302.87 * S * 3.5966D-05 304.98 * S *-1.4942D-04 307.09 * 1S * 4.4417D-04 309.20 * 1S *-3.8490D-05 311.31 * S * 2.5231D-04 313.42 * + 1S + + + + + + + + * 4.1635D-05 315.53 * 1S *-5.9223D-04 317.64 * 1S *-4.4193D-04 319.75 *L 1S *-1.1302D-04 321.86 *L 1S *-2.0780D-04 323.97 *L 1S *-1.4659D-05 326.08 *L 1 S * 3.6236D-04 328.19 *L 1TE *-5.4239D-04 330.30 *L 1TE *-5.7797D-04 332.41 *L 1 S * 2.1826D-04 334.52 *L + + 1 + + + + + + + *-1.0839D-04 336.63 *L 1 S * 1.4584D-04 338.74 *L 1 S *-2.5632D-06 340.85 * L 1 S * 1.1103D-04 342.96 * L 1 S *-2.9751D-04 345.07 * L 1 S *-7.5210D-05 347.18 * L 1 S * 1.1109D-03 349.29 * L 1 S *-7.4348D-04 351.40 * L 1 S *-1.9462D-04 353.51 * L 1 S * 5.5982D-04 355.62 * L + + + + +1 TE + + + + *-1.6515D-04 357.73 * L 1 S * 1.2987D-03 359.84 * L 1 S * 1.1359D-03 361.95 * L 1 ET * 1.0439D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 14 = 5.1919D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 281.770 0.000 0.000 5.733 0.000 94.267 0.000 283.880 0.000 0.000 5.757 0.000 94.243 0.000 285.990 0.000 0.000 5.749 0.000 94.251 0.000 288.100 0.000 0.000 5.754 0.000 94.246 0.000 290.210 0.000 0.000 5.744 0.000 94.256 0.000 292.320 0.000 0.000 5.756 0.000 94.244 0.000 294.430 0.000 0.000 5.744 0.000 94.256 0.000 296.540 0.000 0.000 5.746 0.000 94.254 0.000 298.650 0.000 0.000 5.732 0.000 94.268 0.000 300.760 0.000 0.000 5.709 0.000 94.291 0.000 302.870 0.000 0.000 5.703 0.000 94.297 0.000 304.980 0.000 0.000 5.686 0.000 94.314 0.000 307.090 0.000 0.000 5.676 0.000 94.324 0.000 309.200 0.000 0.000 5.688 0.000 94.312 0.000 311.310 0.000 0.000 5.673 0.000 94.327 0.000 313.420 0.000 0.000 5.671 0.000 94.329 0.000 315.530 0.000 0.000 5.670 0.000 94.330 0.000 317.640 0.000 0.000 5.680 0.000 94.320 0.000 319.750 0.000 0.000 5.689 0.000 94.311 0.000 321.860 0.000 0.000 5.706 0.000 94.294 0.000 323.970 0.000 0.000 5.716 0.000 94.284 0.000 326.080 0.000 0.000 5.715 0.000 94.285 0.000 328.190 0.000 0.000 5.718 0.000 94.282 0.000 330.300 0.000 0.000 5.730 0.000 94.270 0.000 332.410 0.000 0.000 5.758 0.000 94.242 0.000 334.520 0.000 0.000 5.766 0.000 94.234 0.000 336.630 0.000 0.000 5.758 0.000 94.242 0.000 338.740 0.000 0.000 5.773 0.000 94.227 0.000 340.850 0.000 0.000 5.788 0.000 94.212 0.000 342.960 0.000 0.000 5.794 0.000 94.206 0.000 345.070 0.000 0.000 5.791 0.000 94.209 0.000 347.180 0.000 0.000 5.787 0.000 94.213 0.000 349.290 0.000 0.000 5.791 0.000 94.209 0.000 351.400 0.000 0.000 5.794 0.000 94.206 0.000 353.510 0.000 0.000 5.803 0.000 94.197 0.000 355.620 0.000 0.000 5.808 0.000 94.192 0.000 357.730 0.000 0.000 5.830 0.000 94.170 0.000 359.840 0.000 0.000 5.848 0.000 94.152 0.000 361.950 0.000 0.000 5.861 0.000 94.139 0.000 1 COMPARISON SPECTRA NUMBER 15 RESIDUAL 281.77 * S * 1.4145D-03 283.88 * *T * 2.4718D-03 285.99 * 1S * 1.2238D-03 288.10 * 1S * 1.3766D-03 290.21 * 1S * 1.3979D-03 292.32 * + S + + + + + + + + * 7.4589D-04 294.43 * S * 6.3833D-04 296.54 * 1S * 8.6802D-04 298.65 * S * 3.9755D-04 300.76 * 1S * 4.3123D-04 302.87 * S * 7.8190D-04 304.98 * S * 3.6510D-04 307.09 * 1S * 1.5182D-04 309.20 * S * 9.0980D-05 311.31 * S * 1.6909D-04 313.42 * + S + + + + + + + + *-8.8500D-04 315.53 * 1S *-8.0087D-06 317.64 * 1S *-5.5861D-04 319.75 * S *-6.0529D-04 321.86 * S *-1.8841D-04 323.97 * 1S *-4.2405D-04 326.08 * 1S *-4.7745D-04 328.19 * S * 1.0459D-04 330.30 * S *-1.3804D-04 332.41 * 1S *-1.2922D-04 334.52 * + + 1+ + + + + + + *-6.5541D-04 336.63 * 1S *-1.0561D-03 338.74 * 1S *-2.9196D-04 340.85 *L 1S *-1.3024D-04 342.96 *L 1S * 1.3675D-03 345.07 *L 1S * 5.7732D-04 347.18 *L 1S *-1.2876D-03 349.29 *L 1S *-5.6739D-04 351.40 *L 1 S *-1.1551D-03 353.51 *L 1 S * 3.8195D-04 355.62 *L + + + + + 1S + + + + * 6.8317D-05 357.73 *L 1 S * 3.4122D-04 359.84 *L 1 S * 1.0079D-03 361.95 *L 1S * 1.0972D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 15 = 8.6878D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 281.770 0.000 0.000 2.772 0.000 97.228 0.000 283.880 0.000 0.000 2.784 0.000 97.216 0.000 285.990 0.000 0.000 2.780 0.000 97.220 0.000 288.100 0.000 0.000 2.783 0.000 97.217 0.000 290.210 0.000 0.000 2.778 0.000 97.222 0.000 292.320 0.000 0.000 2.783 0.000 97.216 0.000 294.430 0.000 0.000 2.778 0.000 97.222 0.000 296.540 0.000 0.000 2.779 0.000 97.221 0.000 298.650 0.000 0.000 2.772 0.000 97.228 0.000 300.760 0.000 0.000 2.760 0.000 97.240 0.000 302.870 0.000 0.000 2.757 0.000 97.243 0.000 304.980 0.000 0.000 2.749 0.000 97.251 0.000 307.090 0.000 0.000 2.744 0.000 97.256 0.000 309.200 0.000 0.000 2.750 0.000 97.250 0.000 311.310 0.000 0.000 2.742 0.000 97.258 0.000 313.420 0.000 0.000 2.741 0.000 97.259 0.000 315.530 0.000 0.000 2.741 0.000 97.259 0.000 317.640 0.000 0.000 2.746 0.000 97.254 0.000 319.750 0.000 0.000 2.750 0.000 97.250 0.000 321.860 0.000 0.000 2.758 0.000 97.241 0.000 323.970 0.000 0.000 2.764 0.000 97.236 0.000 326.080 0.000 0.000 2.763 0.000 97.237 0.000 328.190 0.000 0.000 2.764 0.000 97.235 0.000 330.300 0.000 0.000 2.771 0.000 97.229 0.000 332.410 0.000 0.000 2.784 0.000 97.215 0.000 334.520 0.000 0.000 2.789 0.000 97.211 0.000 336.630 0.000 0.000 2.785 0.000 97.215 0.000 338.740 0.000 0.000 2.792 0.000 97.208 0.000 340.850 0.000 0.000 2.800 0.000 97.200 0.000 342.960 0.000 0.000 2.803 0.000 97.197 0.000 345.070 0.000 0.000 2.801 0.000 97.199 0.000 347.180 0.000 0.000 2.799 0.000 97.201 0.000 349.290 0.000 0.000 2.801 0.000 97.199 0.000 351.400 0.000 0.000 2.803 0.000 97.197 0.000 353.510 0.000 0.000 2.807 0.000 97.193 0.000 355.620 0.000 0.000 2.809 0.000 97.191 0.000 357.730 0.000 0.000 2.821 0.000 97.179 0.000 359.840 0.000 0.000 2.829 0.000 97.171 0.000 361.950 0.000 0.000 2.836 0.000 97.164 0.000 1 COMPARISON SPECTRA NUMBER 16 RESIDUAL 281.77 * 21 S *-2.8608D-04 283.88 * 21 S *-5.8936D-04 285.99 * 21 S *-6.2826D-04 288.10 * 21 S *-9.0515D-05 290.21 * 21 S *-1.2010D-03 292.32 * 2 1 + S + + + + + + + + *-9.6033D-04 294.43 * 2 1 S *-1.0023D-03 296.54 * 21 S *-8.8808D-04 298.65 * 21 S *-9.1655D-04 300.76 * 21 S *-1.2333D-03 302.87 * 21 TE *-1.1237D-03 304.98 * * S *-1.8770D-03 307.09 * * S *-1.4544D-03 309.20 * * S *-1.0794D-03 311.31 * 12 S *-1.2562D-03 313.42 * * + S + + + + + + + + *-7.6585D-04 315.53 * * S *-2.7687D-04 317.64 * * S *-3.9745D-04 319.75 * 12 S *-2.7387D-04 321.86 * * S * 4.2512D-04 323.97 * * S * 1.6975D-05 326.08 * * S * 9.8824D-04 328.19 * * S * 9.4652D-04 330.30 * * S * 4.8742D-04 332.41 * * S * 1.1250D-05 334.52 * + * + + S + + + + + + * 2.1053D-03 336.63 * 21 S * 1.1255D-03 338.74 * 2 1 S * 4.1511D-04 340.85 * 2 1 ET * 1.6476D-03 342.96 * 2 1 S * 1.1937D-03 345.07 * 21 S * 1.9349D-03 347.18 * 21 S * 1.0016D-03 349.29 * 21 S * 2.4186D-03 351.40 * 2 1 S * 1.5052D-03 353.51 * 2 1 S * 6.6719D-04 355.62 * + + 2 + + + S + + + + * 1.8316D-03 357.73 * 2 1 ET * 2.0619D-03 359.84 * 2 1 ET * 2.8189D-03 361.95 * 2 1 S * 2.9196D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 16 = 1.3514D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 281.770 0.000 0.000 0.000 0.000 53.994 46.006 283.880 0.000 0.000 0.000 0.000 54.212 45.788 285.990 0.000 0.000 0.000 0.000 54.449 45.551 288.100 0.000 0.000 0.000 0.000 54.516 45.484 290.210 0.000 0.000 0.000 0.000 54.246 45.754 292.320 0.000 0.000 0.000 0.000 54.394 45.606 294.430 0.000 0.000 0.000 0.000 54.621 45.379 296.540 0.000 0.000 0.000 0.000 54.661 45.339 298.650 0.000 0.000 0.000 0.000 54.086 45.914 300.760 0.000 0.000 0.000 0.000 52.849 47.151 302.870 0.000 0.000 0.000 0.000 51.183 48.817 304.980 0.000 0.000 0.000 0.000 49.973 50.027 307.090 0.000 0.000 0.000 0.000 49.229 50.771 309.200 0.000 0.000 0.000 0.000 48.893 51.107 311.310 0.000 0.000 0.000 0.000 48.940 51.060 313.420 0.000 0.000 0.000 0.000 48.992 51.008 315.530 0.000 0.000 0.000 0.000 49.026 50.974 317.640 0.000 0.000 0.000 0.000 49.134 50.866 319.750 0.000 0.000 0.000 0.000 49.436 50.564 321.860 0.000 0.000 0.000 0.000 49.737 50.263 323.970 0.000 0.000 0.000 0.000 49.886 50.114 326.080 0.000 0.000 0.000 0.000 50.078 49.922 328.190 0.000 0.000 0.000 0.000 50.169 49.831 330.300 0.000 0.000 0.000 0.000 50.028 49.972 332.410 0.000 0.000 0.000 0.000 49.948 50.052 334.520 0.000 0.000 0.000 0.000 50.405 49.595 336.630 0.000 0.000 0.000 0.000 51.208 48.792 338.740 0.000 0.000 0.000 0.000 51.894 48.106 340.850 0.000 0.000 0.000 0.000 52.251 47.749 342.960 0.000 0.000 0.000 0.000 52.194 47.806 345.070 0.000 0.000 0.000 0.000 51.789 48.211 347.180 0.000 0.000 0.000 0.000 51.177 48.823 349.290 0.000 0.000 0.000 0.000 50.961 49.039 351.400 0.000 0.000 0.000 0.000 51.718 48.282 353.510 0.000 0.000 0.000 0.000 53.451 46.549 355.620 0.000 0.000 0.000 0.000 55.649 44.351 357.730 0.000 0.000 0.000 0.000 57.656 42.344 359.840 0.000 0.000 0.000 0.000 58.938 41.062 361.950 0.000 0.000 0.000 0.000 59.125 40.875 1 COMPARISON SPECTRA NUMBER 17 RESIDUAL 281.77 * 1 2 S *-3.1951D-04 283.88 * 1 2 S *-6.6198D-05 285.99 * 1 2 S * 1.9858D-04 288.10 * 1 2 S * 4.5589D-05 290.21 * 1 2 S * 6.9703D-04 292.32 * 1 2 + S + + + + + + + + * 5.1755D-04 294.43 * 1 2 S * 4.9335D-05 296.54 * 1 2 S * 3.6569D-04 298.65 * 1 2 S * 6.0691D-04 300.76 * 1 2 S * 2.9393D-04 302.87 * 1 2 S *-2.4409D-04 304.98 * 1 2 S *-2.4532D-05 307.09 * 1 2 S *-1.3996D-04 309.20 * 1 2 S *-1.4174D-04 311.31 * 1 2 S *-3.6215D-04 313.42 * 1 + S + + + + + + + + *-1.3399D-04 315.53 * 1 2 S * 5.3117D-04 317.64 * 1 2 S * 1.0718D-05 319.75 * 1 2 S *-9.3293D-04 321.86 * 1 2 S *-4.4690D-04 323.97 * 1 2 S * 8.9288D-05 326.08 * 1 2 S *-7.5859D-04 328.19 * 1 2 S *-8.7997D-04 330.30 * 1 2 S *-7.6265D-04 332.41 * 1 2 S *-7.2892D-04 334.52 * + 1 +2 + S + + + + + + *-1.4415D-03 336.63 * 1 2 S *-1.1121D-03 338.74 * 1 2 S *-8.3131D-04 340.85 * 1 2 S *-1.0633D-03 342.96 * 1 2 S *-1.0551D-03 345.07 * 1 2 S *-1.7397D-03 347.18 * 1 2 S *-1.3382D-03 349.29 * 1 2 TE *-1.2750D-03 351.40 * 1 2 S *-1.0921D-03 353.51 * 1 2 S * 3.1856D-05 355.62 * + + 1 +2 + + TE + + + + *-3.5990D-04 357.73 * 1 2 S *-1.7501D-04 359.84 * 1 2 S *-1.0114D-03 361.95 * 1 2 S *-2.2714D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 17 = 7.4772D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 281.770 0.000 0.000 0.000 0.000 40.811 59.189 283.880 0.000 0.000 0.000 0.000 41.023 58.977 285.990 0.000 0.000 0.000 0.000 41.255 58.745 288.100 0.000 0.000 0.000 0.000 41.320 58.680 290.210 0.000 0.000 0.000 0.000 41.056 58.944 292.320 0.000 0.000 0.000 0.000 41.201 58.799 294.430 0.000 0.000 0.000 0.000 41.422 58.578 296.540 0.000 0.000 0.000 0.000 41.462 58.538 298.650 0.000 0.000 0.000 0.000 40.900 59.100 300.760 0.000 0.000 0.000 0.000 39.704 60.296 302.870 0.000 0.000 0.000 0.000 38.117 61.883 304.980 0.000 0.000 0.000 0.000 36.982 63.018 307.090 0.000 0.000 0.000 0.000 36.291 63.709 309.200 0.000 0.000 0.000 0.000 35.981 64.019 311.310 0.000 0.000 0.000 0.000 36.025 63.975 313.420 0.000 0.000 0.000 0.000 36.072 63.928 315.530 0.000 0.000 0.000 0.000 36.104 63.896 317.640 0.000 0.000 0.000 0.000 36.204 63.796 319.750 0.000 0.000 0.000 0.000 36.483 63.517 321.860 0.000 0.000 0.000 0.000 36.763 63.237 323.970 0.000 0.000 0.000 0.000 36.901 63.099 326.080 0.000 0.000 0.000 0.000 37.080 62.920 328.190 0.000 0.000 0.000 0.000 37.166 62.834 330.300 0.000 0.000 0.000 0.000 37.034 62.966 332.410 0.000 0.000 0.000 0.000 36.959 63.041 334.520 0.000 0.000 0.000 0.000 37.386 62.614 336.630 0.000 0.000 0.000 0.000 38.141 61.859 338.740 0.000 0.000 0.000 0.000 38.791 61.209 340.850 0.000 0.000 0.000 0.000 39.132 60.868 342.960 0.000 0.000 0.000 0.000 39.077 60.923 345.070 0.000 0.000 0.000 0.000 38.691 61.309 347.180 0.000 0.000 0.000 0.000 38.112 61.888 349.290 0.000 0.000 0.000 0.000 37.908 62.092 351.400 0.000 0.000 0.000 0.000 38.624 61.376 353.510 0.000 0.000 0.000 0.000 40.284 59.716 355.620 0.000 0.000 0.000 0.000 42.434 57.566 357.730 0.000 0.000 0.000 0.000 44.443 55.557 359.840 0.000 0.000 0.000 0.000 45.748 54.252 361.950 0.000 0.000 0.000 0.000 45.940 54.060 1 COMPARISON SPECTRA NUMBER 18 RESIDUAL 281.77 * 1 2 S * 5.0093D-04 283.88 * 1 2 S * 4.8267D-04 285.99 * 1 2 S * 2.6479D-04 288.10 * 1 2 S * 2.2394D-05 290.21 * 1 2 S * 2.1170D-04 292.32 * 1 2+ S + + + + + + + + * 2.0617D-04 294.43 * 1 2 S * 6.7060D-04 296.54 * 1 2 S * 2.9544D-04 298.65 * 1 2 S * 9.1974D-05 300.76 * 1 2 S * 6.0879D-04 302.87 * 1 2 S * 1.0296D-03 304.98 * 1 2 S * 1.3643D-03 307.09 * 1 2 S * 1.1694D-03 309.20 * 1 2 S * 9.0300D-04 311.31 * 1 2 S * 1.2339D-03 313.42 * 1 +2 S + + + + + + + + * 6.7171D-04 315.53 * 1 2 S *-2.9496D-04 317.64 * 1 2 S * 2.7413D-04 319.75 * 1 2 S * 1.0614D-03 321.86 * 1 2 S * 1.1081D-04 323.97 * 1 2 S *-9.4979D-05 326.08 * 1 2 S *-2.4753D-06 328.19 * 1 2 S * 1.3997D-04 330.30 * 1 2 S * 3.5924D-04 332.41 * 1 2 S * 6.6829D-04 334.52 * +1 + 2 + S + + + + + + *-1.6721D-04 336.63 * 1 2 S * 2.2743D-04 338.74 * 1 2 S * 4.7464D-04 340.85 * 1 2 S *-1.9100D-04 342.96 * 1 2 S * 1.2578D-04 345.07 * 1 2 S * 2.3126D-04 347.18 * 1 2 S * 5.2579D-04 349.29 * 1 2 S *-5.4564D-04 351.40 * 1 2 S *-6.2533D-05 353.51 * 1 2 S *-5.0643D-04 355.62 * + + + 2 + + TE + + + + *-9.7518D-04 357.73 * 1 2 S *-1.3114D-03 359.84 * 1 2 S *-1.0764D-03 361.95 * 1 2 S *-1.8760D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 18 = 7.1914D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 281.770 0.000 0.000 0.000 0.000 36.394 63.606 283.880 0.000 0.000 0.000 0.000 36.598 63.402 285.990 0.000 0.000 0.000 0.000 36.820 63.180 288.100 0.000 0.000 0.000 0.000 36.882 63.118 290.210 0.000 0.000 0.000 0.000 36.629 63.371 292.320 0.000 0.000 0.000 0.000 36.768 63.232 294.430 0.000 0.000 0.000 0.000 36.981 63.019 296.540 0.000 0.000 0.000 0.000 37.019 62.981 298.650 0.000 0.000 0.000 0.000 36.480 63.520 300.760 0.000 0.000 0.000 0.000 35.336 64.664 302.870 0.000 0.000 0.000 0.000 33.825 66.175 304.980 0.000 0.000 0.000 0.000 32.750 67.250 307.090 0.000 0.000 0.000 0.000 32.098 67.902 309.200 0.000 0.000 0.000 0.000 31.806 68.194 311.310 0.000 0.000 0.000 0.000 31.847 68.153 313.420 0.000 0.000 0.000 0.000 31.892 68.108 315.530 0.000 0.000 0.000 0.000 31.922 68.078 317.640 0.000 0.000 0.000 0.000 32.016 67.984 319.750 0.000 0.000 0.000 0.000 32.280 67.720 321.860 0.000 0.000 0.000 0.000 32.543 67.457 323.970 0.000 0.000 0.000 0.000 32.674 67.326 326.080 0.000 0.000 0.000 0.000 32.843 67.157 328.190 0.000 0.000 0.000 0.000 32.924 67.076 330.300 0.000 0.000 0.000 0.000 32.799 67.201 332.410 0.000 0.000 0.000 0.000 32.728 67.272 334.520 0.000 0.000 0.000 0.000 33.132 66.868 336.630 0.000 0.000 0.000 0.000 33.848 66.152 338.740 0.000 0.000 0.000 0.000 34.465 65.535 340.850 0.000 0.000 0.000 0.000 34.790 65.210 342.960 0.000 0.000 0.000 0.000 34.738 65.262 345.070 0.000 0.000 0.000 0.000 34.370 65.630 347.180 0.000 0.000 0.000 0.000 33.820 66.180 349.290 0.000 0.000 0.000 0.000 33.627 66.373 351.400 0.000 0.000 0.000 0.000 34.306 65.694 353.510 0.000 0.000 0.000 0.000 35.890 64.110 355.620 0.000 0.000 0.000 0.000 37.954 62.046 357.730 0.000 0.000 0.000 0.000 39.898 60.102 359.840 0.000 0.000 0.000 0.000 41.169 58.831 361.950 0.000 0.000 0.000 0.000 41.356 58.644