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 Fysostigmin 2. měření METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* ABSENT ABSENT rasa ABSENT H ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 rasa(1)H(1)................... 8.1000 VARY VARY 2 rasa(1)H(2)................... 14.1000 VARY VARY 3 rasa(1)H(3)................... 24.1000 VARY VARY 4 rasa(1)H(4)................... 24.1000 VARY VARY NUMBER OF METALS = 0 NUMBER OF LIGANDS = 1 NUMBER OF COMPLEXES = 4 NUMBER OF CONSTANT TO BE VARIED = 4 NUMBER OF SETS OF MOLAR ABSORPTIVITIES TO BE FOUND = 5 THE FOLLOWING#MOL. ABS. OF THE COMPONENT(S) WILL BE VARIED. I.E... rasa 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 273.5 TO 365.0 AT 3.5 INTERVALS ABSORBANCE MATRIX FOR 20 SOLUTIONS AND 27 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 1 0.0918 0.1167 0.1483 0.1846 0.2218 0.2586 0.2907 0.3123 0.3191 0.3065 0.2761 0.2306 0.1762 0.1227 0.0790 0.0527 0.0378 0.0294 0.0248 0.0216 0.0179 0.0146 0.0097 0.0078 0.0052 0.0030 0.0028 2 0.0930 0.1186 0.1500 0.1864 0.2235 0.2601 0.2918 0.3127 0.3184 0.3053 0.2742 0.2288 0.1754 0.1213 0.0788 0.0524 0.0380 0.0297 0.0255 0.0223 0.0191 0.0152 0.0107 0.0081 0.0051 0.0033 0.0029 3 0.0947 0.1202 0.1518 0.1883 0.2257 0.2622 0.2929 0.3129 0.3180 0.3044 0.2721 0.2265 0.1728 0.1197 0.0778 0.0523 0.0380 0.0303 0.0262 0.0230 0.0194 0.0155 0.0110 0.0085 0.0055 0.0034 0.0031 4 0.1045 0.1329 0.1678 0.2068 0.2446 0.2797 0.3064 0.3193 0.3153 0.2917 0.2517 0.2000 0.1467 0.0987 0.0618 0.0421 0.0317 0.0255 0.0221 0.0189 0.0159 0.0129 0.0095 0.0075 0.0051 0.0034 0.0033 5 0.1051 0.1328 0.1672 0.2054 0.2428 0.2773 0.3028 0.3144 0.3088 0.2837 0.2440 0.1939 0.1403 0.0931 0.0576 0.0379 0.0268 0.0202 0.0163 0.0130 0.0110 0.0090 0.0064 0.0055 0.0038 0.0027 0.0022 6 0.1050 0.1329 0.1673 0.2052 0.2427 0.2767 0.3017 0.3132 0.3071 0.2833 0.2421 0.1923 0.1394 0.0916 0.0567 0.0367 0.0258 0.0192 0.0147 0.0121 0.0099 0.0081 0.0058 0.0047 0.0034 0.0027 0.0031 7 0.1168 0.1386 0.1687 0.2042 0.2399 0.2716 0.2943 0.3037 0.2964 0.2729 0.2346 0.1877 0.1390 0.0954 0.0625 0.0431 0.0297 0.0189 0.0126 0.0077 0.0052 0.0038 0.0028 0.0032 0.0024 0.0018 0.0021 8 0.1189 0.1395 0.1690 0.2041 0.2395 0.2707 0.2932 0.3025 0.2958 0.2717 0.2337 0.1879 0.1398 0.0969 0.0645 0.0449 0.0309 0.0200 0.0129 0.0084 0.0052 0.0041 0.0026 0.0032 0.0024 0.0021 0.0026 9 0.1214 0.1411 0.1697 0.2044 0.2395 0.2698 0.2927 0.3011 0.2946 0.2709 0.2336 0.1874 0.1407 0.0981 0.0670 0.0472 0.0327 0.0214 0.0136 0.0084 0.0057 0.0039 0.0025 0.0031 0.0021 0.0015 0.0020 10 0.1298 0.1449 0.1714 0.2045 0.2392 0.2684 0.2901 0.2986 0.2915 0.2685 0.2323 0.1892 0.1449 0.1045 0.0747 0.0549 0.0386 0.0259 0.0159 0.0097 0.0059 0.0040 0.0027 0.0027 0.0023 0.0023 0.0025 11 0.1327 0.1463 0.1721 0.2050 0.2383 0.2685 0.2894 0.2973 0.2904 0.2681 0.2323 0.1896 0.1458 0.1072 0.0772 0.0578 0.0410 0.0274 0.0172 0.0105 0.0057 0.0041 0.0028 0.0032 0.0023 0.0021 0.0023 12 0.1449 0.1528 0.1750 0.2056 0.2379 0.2661 0.2865 0.2939 0.2871 0.2650 0.2314 0.1921 0.1521 0.1163 0.0886 0.0680 0.0506 0.0333 0.0208 0.0119 0.0071 0.0046 0.0026 0.0031 0.0022 0.0021 0.0026 13 0.1479 0.1542 0.1761 0.2062 0.2383 0.2663 0.2863 0.2933 0.2861 0.2648 0.2317 0.1931 0.1529 0.1189 0.0913 0.0713 0.0524 0.0346 0.0220 0.0130 0.0074 0.0046 0.0029 0.0033 0.0026 0.0021 0.0024 14 0.1579 0.1594 0.1785 0.2070 0.2377 0.2645 0.2839 0.2910 0.2840 0.2631 0.2318 0.1952 0.1586 0.1271 0.1013 0.0806 0.0597 0.0404 0.0250 0.0145 0.0080 0.0049 0.0028 0.0030 0.0029 0.0020 0.0021 15 0.1619 0.1619 0.1797 0.2080 0.2379 0.2646 0.2836 0.2903 0.2834 0.2625 0.2320 0.1967 0.1607 0.1307 0.1045 0.0838 0.0628 0.0421 0.0265 0.0148 0.0084 0.0052 0.0032 0.0033 0.0028 0.0019 0.0025 16 0.1645 0.1637 0.1809 0.2084 0.2389 0.2650 0.2835 0.2898 0.2833 0.2627 0.2320 0.1977 0.1623 0.1328 0.1070 0.0866 0.0648 0.0434 0.0268 0.0159 0.0090 0.0054 0.0034 0.0036 0.0031 0.0022 0.0027 17 0.1713 0.1681 0.1844 0.2112 0.2403 0.2663 0.2848 0.2913 0.2842 0.2643 0.2351 0.2011 0.1677 0.1381 0.1134 0.0926 0.0695 0.0468 0.0292 0.0166 0.0092 0.0057 0.0032 0.0034 0.0028 0.0029 0.0034 18 0.1727 0.1689 0.1854 0.2123 0.2414 0.2676 0.2855 0.2916 0.2851 0.2652 0.2362 0.2017 0.1688 0.1394 0.1153 0.0938 0.0709 0.0479 0.0297 0.0171 0.0095 0.0058 0.0037 0.0041 0.0031 0.0028 0.0028 19 0.1738 0.1707 0.1869 0.2138 0.2432 0.2690 0.2867 0.2931 0.2866 0.2670 0.2377 0.2042 0.1714 0.1422 0.1180 0.0964 0.0726 0.0487 0.0306 0.0172 0.0104 0.0062 0.0042 0.0045 0.0037 0.0032 0.0030 20 0.1747 0.1717 0.1878 0.2146 0.2437 0.2695 0.2877 0.2940 0.2869 0.2679 0.2394 0.2058 0.1724 0.1437 0.1192 0.0979 0.0738 0.0502 0.0309 0.0182 0.0108 0.0067 0.0045 0.0045 0.0039 0.0036 0.0039 TRACE= 0.734386 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 27 COLUMNS AND 20 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 0.730448 0.730448 0.003938 26 0.012307 2 0.003059 0.733507 0.000879 25 0.005928 3 0.000858 0.734366 0.000020 24 0.000920 4 0.000019 0.734384 0.000002 23 0.000256 5 0.000001 0.734385 0.000001 22 0.000196 6 0.000000 0.734385 0.000001 21 0.000181 7 0.000000 0.734385 0.000001 20 0.000166 8 0.000000 0.734385 0.000000 19 0.000152 9 0.000000 0.734385 0.000000 18 0.000139 10 0.000000 0.734386 0.000000 17 0.000124 11 0.000000 0.734386 0.000000 16 0.000113 12 0.000000 0.734386 0.000000 15 0.000101 13 0.000000 0.734386 0.000000 14 0.000089 14 0.000000 0.734386 0.000000 13 0.000078 15 0.000000 0.734386 0.000000 12 0.000065 16 0.000000 0.734386 0.000000 11 0.000054 17 0.000000 0.734386 0.000000 10 0.000044 18 0.000000 0.734386 0.000000 9 0.000039 19 0.000000 0.734386 0.000000 8 0.000033 20 0.000000 0.734386 0.000000 7 0.000026 21 0.000000 0.734386 0.000000 6 0.000024 22 0.000000 0.734386 0.000000 5 0.000022 23 0.000000 0.734386 0.000000 4 0.000020 24 0.000000 0.734386 0.000000 3 0.000017 25 0.000000 0.734386 0.000000 2 0.000015 26 0.000000 0.734386 0.000000 1 0.000015 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 5 10 0.001 TRACE= 0.734404 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 27 COLUMNS AND 20 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 0.730465 0.730465 0.003938 26 0.012308 2 0.003060 0.733525 0.000878 25 0.005927 3 0.000858 0.734383 0.000020 24 0.000919 4 0.000019 0.734402 0.000001 23 0.000254 5 0.000001 0.734403 0.000001 22 0.000193 6 0.000000 0.734403 0.000001 21 0.000178 7 0.000000 0.734403 0.000001 20 0.000163 8 0.000000 0.734403 0.000000 19 0.000148 9 0.000000 0.734403 0.000000 18 0.000135 10 0.000000 0.734403 0.000000 17 0.000121 11 0.000000 0.734403 0.000000 16 0.000110 12 0.000000 0.734403 0.000000 15 0.000098 13 0.000000 0.734403 0.000000 14 0.000086 14 0.000000 0.734403 0.000000 13 0.000076 15 0.000000 0.734403 0.000000 12 0.000066 16 0.000000 0.734403 0.000000 11 0.000056 17 0.000000 0.734403 0.000000 10 0.000047 18 0.000000 0.734403 0.000000 9 0.000037 19 0.000000 0.734403 0.000000 8 0.000029 20 0.000000 0.734403 0.000000 7 0.000025 21 0.000000 0.734403 0.000000 6 0.000024 22 0.000000 0.734403 0.000000 5 0.000024 23 0.000000 0.734403 0.000000 4 0.000023 24 0.000000 0.734403 0.000000 3 0.000022 25 0.000000 0.734403 0.000000 2 0.000021 26 0.000000 0.734403 0.000000 1 0.000020 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 7.2000D-05 0.0000D-01 2.833 1.000 0.00 0.00 0.00 0.00 20.40********** 2 0.0000D-01 0.0000D-01 7.2000D-05 0.0000D-01 2.906 1.000 0.00 0.00 0.00 0.00 17.25********** 3 0.0000D-01 0.0000D-01 7.2000D-05 0.0000D-01 3.001 1.000 0.00 0.00 0.00 0.00 13.86********** 4 0.0000D-01 0.0000D-01 7.2000D-05 0.0000D-01 5.613 1.000 0.00 0.00 0.00 0.00 0.03********** 5 0.0000D-01 0.0000D-01 7.2000D-05 0.0000D-01 6.242 1.000 0.00 0.00 0.00 0.00 0.01********** 6 0.0000D-01 0.0000D-01 7.2000D-05 0.0000D-01 6.366 1.000 0.00 0.00 0.00 0.00 0.01********** 7 0.0000D-01 0.0000D-01 7.2000D-05 0.0000D-01 7.520 1.000 0.00 0.00 0.00 0.00 0.00********** 8 0.0000D-01 0.0000D-01 7.2000D-05 0.0000D-01 7.628 1.000 0.00 0.00 0.00 0.00 0.00********** 9 0.0000D-01 0.0000D-01 7.2000D-05 0.0000D-01 7.705 1.000 0.00 0.00 0.00 0.00 0.00********** 10 0.0000D-01 0.0000D-01 7.2000D-05 0.0000D-01 7.964 1.000 0.00 0.00 0.00 0.00 0.00********** 11 0.0000D-01 0.0000D-01 7.2000D-05 0.0000D-01 8.047 1.000 0.00 0.00 0.00 0.00 0.00********** 12 0.0000D-01 0.0000D-01 7.2000D-05 0.0000D-01 8.374 1.000 0.00 0.00 0.00 0.00 0.00********** 13 0.0000D-01 0.0000D-01 7.2000D-05 0.0000D-01 8.448 1.000 0.00 0.00 0.00 0.00 0.00********** 14 0.0000D-01 0.0000D-01 7.2000D-05 0.0000D-01 8.837 1.000 0.00 0.00 0.00 0.00 0.00********** 15 0.0000D-01 0.0000D-01 7.2000D-05 0.0000D-01 9.025 1.000 0.00 0.00 0.00 0.00 0.00********** 16 0.0000D-01 0.0000D-01 7.2000D-05 0.0000D-01 9.200 1.000 0.00 0.00 0.00 0.00 0.00********** 17 0.0000D-01 0.0000D-01 7.2000D-05 0.0000D-01 9.870 1.000 0.00 0.00 0.00 0.00 0.00********** 18 0.0000D-01 0.0000D-01 7.2000D-05 0.0000D-01 10.060 1.000 0.00 0.00 0.00 0.00 0.00********** 19 0.0000D-01 0.0000D-01 7.2000D-05 0.0000D-01 10.302 1.000 0.00 0.00 0.00 0.00 0.00********** 20 0.0000D-01 0.0000D-01 7.2000D-05 0.0000D-01 10.401 1.000 0.00 0.00 0.00 0.00 0.00********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.461229D-03 -0.215466D-06 -0.596001D-04 0.183394D-07 CC = -0.215466D-06 0.209138D-07 -0.561269D-06 0.401302D-11 CC = -0.596001D-04 -0.561269D-06 0.405040D-03 0.196179D-07 CC = 0.183394D-07 0.401302D-11 0.196179D-07 0.370132D-08 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.408382D-03 DE = 0.115000D-03 CK= 0.120697D-05 DE = 0.601327D-06 CK= -0.176944D-03 DE = 0.488021D-04 CK= 0.907374D-06 DE = 0.566743D-08 BC(INVERT) = 0.223254D+04 0.330665D+05 0.374964D+03 -0.130851D+05 BC(INVERT) = 0.330665D+05 0.501527D+08 0.743925D+05 -0.612512D+06 BC(INVERT) = 0.374964D+03 0.743925D+05 0.262792D+04 -0.158671D+05 BC(INVERT) = -0.130851D+05 -0.612512D+06 -0.158671D+05 0.270323D+09 OVERSHIFT, VARIABLE CONSTANT NO. 1 X(I)= 8.734E-01 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 6.032E+01 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 4 X(I)= 2.420E+02 CORRELATION MATRIX 0.100000D+01 0.988192D-01 0.100000D+01 0.154805D+00 0.204916D+00 0.100000D+01 -0.168436D-01 -0.526048D-02 -0.188257D-01 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 1.9335D-03 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.6358D-03 1 8.5367 0.0773 SHIFT= 0.4367 2 14.6000 11.5844 SHIFT= 0.5000 3 23.8635 0.0839 SHIFT= -0.2365 4 24.6000 26.8947 SHIFT= 0.5000 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.136319D-02 -0.765346D-05 -0.221759D-03 0.203115D-06 CC = -0.765346D-05 0.158272D-06 0.288343D-06 0.139871D-08 CC = -0.221759D-03 0.288343D-06 0.171841D-03 -0.139014D-06 CC = 0.203115D-06 0.139871D-08 -0.139014D-06 0.103475D-06 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.283907D-03 DE = 0.216415D-03 CK= 0.364629D-05 DE = 0.121169D-05 CK= -0.113814D-03 DE = 0.108968D-04 CK= 0.458843D-05 DE = 0.217978D-07 BC(INVERT) = 0.134970D+04 0.622971D+05 0.163620D+04 -0.129332D+04 BC(INVERT) = 0.622971D+05 0.921403D+07 0.648040D+05 -0.159774D+06 BC(INVERT) = 0.163620D+04 0.648040D+05 0.782732D+04 0.642790D+04 BC(INVERT) = -0.129332D+04 -0.159774D+06 0.642790D+04 0.967754D+07 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 4.317E+01 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 4 X(I)= 4.272E+01 CORRELATION MATRIX 0.100000D+01 0.558630D+00 0.100000D+01 0.503399D+00 0.241307D+00 0.100000D+01 -0.113163D-01 -0.169200D-01 0.233550D-01 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.5829D-03 1 8.9549 0.0582 SHIFT= 0.4182 2 15.1000 4.8048 SHIFT= 0.5000 3 23.7030 0.1400 SHIFT= -0.1605 4 25.1000 4.9242 SHIFT= 0.5000 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.203193D-02 -0.298846D-04 -0.432261D-03 0.191642D-05 CC = -0.298846D-04 0.117793D-05 0.528391D-05 0.343617D-07 CC = -0.432261D-03 0.528391D-05 0.288518D-03 -0.318369D-05 CC = 0.191642D-05 0.343617D-07 -0.318369D-05 0.187268D-05 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.254150D-03 DE = 0.248358D-03 CK= 0.219191D-04 DE = 0.134293D-05 CK= -0.289410D-04 DE = 0.951788D-05 CK= 0.179181D-04 DE = 0.106528D-06 BC(INVERT) = 0.106676D+04 0.216272D+05 0.120840D+04 0.565848D+03 BC(INVERT) = 0.216272D+05 0.136741D+07 0.696890D+04 -0.353752D+05 BC(INVERT) = 0.120840D+04 0.696890D+04 0.523189D+04 0.753008D+04 BC(INVERT) = 0.565848D+03 -0.353752D+05 0.753008D+04 0.546864D+06 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 2.364E+01 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 4 X(I)= 8.662E+00 CORRELATION MATRIX 0.100000D+01 0.566260D+00 0.100000D+01 0.511501D+00 0.823920D-01 0.100000D+01 0.234276D-01 -0.409080D-01 0.140777D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.6422D-03 1 9.1330 0.0536 SHIFT= 0.1781 2 15.6000 1.9203 SHIFT= 0.5000 3 23.5321 0.1188 SHIFT= -0.1709 4 25.6000 1.2144 SHIFT= 0.5000 3 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.306194D-02 -0.901156D-04 -0.129155D-02 0.865434D-05 CC = -0.901156D-04 0.984049D-05 0.211567D-04 0.593070D-06 CC = -0.129155D-02 0.211567D-04 0.107131D-02 -0.324698D-04 CC = 0.865434D-05 0.593070D-06 -0.324698D-04 0.254502D-04 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.675527D-03 DE = 0.232000D-03 CK= 0.835178D-04 DE = 0.233349D-05 CK= 0.874847D-04 DE = 0.188657D-04 CK= 0.524557D-04 DE = 0.593366D-06 BC(INVERT) = 0.959795D+03 0.646719D+04 0.105576D+04 0.869868D+03 BC(INVERT) = 0.646719D+04 0.150409D+06 0.484066D+04 0.471610D+03 BC(INVERT) = 0.105576D+04 0.484066D+04 0.218066D+04 0.231031D+04 BC(INVERT) = 0.869868D+03 0.471610D+03 0.231031D+04 0.419331D+05 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 8.641E+00 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 4 X(I)= 1.854E+00 CORRELATION MATRIX 0.100000D+01 0.538256D+00 0.100000D+01 0.729761D+00 0.267284D+00 0.100000D+01 0.137115D+00 0.593836D-02 0.241600D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.5126D-03 1 9.1627 0.0469 SHIFT= 0.0297 2 16.1000 0.5866 SHIFT= 0.5000 3 23.5352 0.0706 SHIFT= 0.0031 4 26.1000 0.3098 SHIFT= 0.5000 4 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.322291D-02 -0.282510D-03 -0.133569D-02 0.140867D-04 CC = -0.282510D-03 0.745108D-04 0.520085D-04 0.283574D-05 CC = -0.133569D-02 0.520085D-04 0.116053D-02 -0.109936D-03 CC = 0.140867D-04 0.283574D-05 -0.109936D-03 0.964912D-04 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.729713D-03 DE = 0.224287D-03 CK= 0.220026D-03 DE = 0.642484D-05 CK= 0.544375D-04 DE = 0.166548D-04 CK= 0.645294D-04 DE = 0.121436D-05 BC(INVERT) = 0.110261D+04 0.327809D+04 0.123056D+04 0.114472D+04 BC(INVERT) = 0.327809D+04 0.237358D+05 0.291203D+04 0.214165D+04 BC(INVERT) = 0.123056D+04 0.291203D+04 0.237912D+04 0.244538D+04 BC(INVERT) = 0.114472D+04 0.214165D+04 0.244538D+04 0.129197D+05 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 3.127E+00 OVERSHIFT, VARIABLE CONSTANT NO. 4 X(I)= 6.027E-01 CORRELATION MATRIX 0.100000D+01 0.640779D+00 0.100000D+01 0.759775D+00 0.387513D+00 0.100000D+01 0.303291D+00 0.122298D+00 0.441075D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.2655D-03 1 9.2203 0.0420 SHIFT= 0.0575 2 16.6000 0.1950 SHIFT= 0.5000 3 23.5653 0.0617 SHIFT= 0.0301 4 26.4014 0.1438 SHIFT= 0.3014 5 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.345167D-02 -0.798923D-03 -0.124396D-02 0.139855D-04 CC = -0.798923D-03 0.406075D-03 0.735720D-04 0.668005D-05 CC = -0.124396D-02 0.735720D-04 0.109645D-02 -0.143756D-03 CC = 0.139855D-04 0.668005D-05 -0.143756D-03 0.125999D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.707545D-03 DE = 0.208454D-03 CK= 0.437239D-03 DE = 0.152746D-04 CK= -0.676522D-05 DE = 0.114121D-04 CK= 0.363682D-04 DE = 0.144468D-05 BC(INVERT) = 0.158960D+04 0.276224D+04 0.185295D+04 0.179120D+04 BC(INVERT) = 0.276224D+04 0.730838D+04 0.300144D+04 0.273036D+04 BC(INVERT) = 0.185295D+04 0.300144D+04 0.325142D+04 0.334484D+04 BC(INVERT) = 0.179120D+04 0.273036D+04 0.334484D+04 0.114092D+05 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 1.320E+00 CORRELATION MATRIX 0.100000D+01 0.810413D+00 0.100000D+01 0.815050D+00 0.615719D+00 0.100000D+01 0.420604D+00 0.299008D+00 0.549176D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 8.7510D-04 1 9.3559 0.0349 SHIFT= 0.1357 2 17.1000 0.0748 SHIFT= 0.5000 3 23.6662 0.0499 SHIFT= 0.1009 4 26.7201 0.0935 SHIFT= 0.3188 6 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.373455D-02 -0.174313D-02 -0.956552D-03 0.123423D-04 CC = -0.174313D-02 0.133017D-02 -0.544452D-05 0.840061D-05 CC = -0.956552D-03 -0.544452D-05 0.926492D-03 -0.133798D-03 CC = 0.123423D-04 0.840061D-05 -0.133798D-03 0.114673D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.528816D-03 DE = 0.186581D-03 CK= 0.512291D-03 DE = 0.251379D-04 CK= -0.512703D-04 DE = 0.131562D-05 CK= 0.224641D-05 DE = 0.137007D-05 BC(INVERT) = 0.325520D+04 0.425700D+04 0.395694D+04 0.395466D+04 BC(INVERT) = 0.425700D+04 0.631927D+04 0.517045D+04 0.511166D+04 BC(INVERT) = 0.395694D+04 0.517045D+04 0.610804D+04 0.632207D+04 BC(INVERT) = 0.395466D+04 0.511166D+04 0.632207D+04 0.152968D+05 OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 7.325E-01 CORRELATION MATRIX 0.100000D+01 0.938603D+00 0.100000D+01 0.887400D+00 0.832232D+00 0.100000D+01 0.560428D+00 0.519910D+00 0.654046D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 7.5016D-04 1 9.6214 0.0428 SHIFT= 0.2654 2 17.4663 0.0596 SHIFT= 0.3663 3 23.9235 0.0586 SHIFT= 0.2573 4 26.9577 0.0928 SHIFT= 0.2376 7 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.398591D-02 -0.233695D-02 -0.913636D-03 0.124583D-04 CC = -0.233695D-02 0.200077D-02 -0.221792D-04 0.837755D-05 CC = -0.913636D-03 -0.221792D-04 0.949338D-03 -0.132082D-03 CC = 0.124583D-04 0.837755D-05 -0.132082D-03 0.112090D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.560251D-03 DE = 0.189679D-03 CK= 0.551945D-03 DE = 0.185578D-04 CK= -0.321993D-04 DE = -0.416240D-05 CK= 0.206664D-05 DE = 0.117739D-05 BC(INVERT) = 0.498100D+04 0.585734D+04 0.573239D+04 0.576340D+04 BC(INVERT) = 0.585734D+04 0.738787D+04 0.674868D+04 0.674916D+04 BC(INVERT) = 0.573239D+04 0.674868D+04 0.785717D+04 0.811701D+04 BC(INVERT) = 0.576340D+04 0.674916D+04 0.811701D+04 0.173411D+05 OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 5.928E-01 CORRELATION MATRIX 0.100000D+01 0.965567D+00 0.100000D+01 0.916314D+00 0.885780D+00 0.100000D+01 0.620129D+00 0.596282D+00 0.695385D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 7.3385D-04 1 9.8910 0.0518 SHIFT= 0.2697 2 17.7626 0.0631 SHIFT= 0.2964 3 24.2006 0.0650 SHIFT= 0.2771 4 27.2284 0.0966 SHIFT= 0.2707 8 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.418357D-02 -0.266824D-02 -0.936466D-03 0.123897D-04 CC = -0.266824D-02 0.238025D-02 -0.562647D-05 0.808305D-05 CC = -0.936466D-03 -0.562647D-05 0.988650D-03 -0.131691D-03 CC = 0.123897D-04 0.808305D-05 -0.131691D-03 0.111678D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.655182D-03 DE = 0.201515D-03 CK= 0.624857D-03 DE = 0.107243D-04 CK= -0.154684D-04 DE = -0.669077D-05 CK= 0.225871D-05 DE = 0.109991D-05 BC(INVERT) = 0.560891D+04 0.628106D+04 0.617510D+04 0.620484D+04 BC(INVERT) = 0.628106D+04 0.745399D+04 0.691313D+04 0.691567D+04 BC(INVERT) = 0.617510D+04 0.691313D+04 0.799841D+04 0.824635D+04 BC(INVERT) = 0.620484D+04 0.691567D+04 0.824635D+04 0.174896D+05 CORRELATION MATRIX 0.100000D+01 0.971403D+00 0.100000D+01 0.921940D+00 0.895320D+00 0.100000D+01 0.626472D+00 0.605690D+00 0.697220D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 3.5693D-04 1 10.0594 0.0267 SHIFT= 0.1684 2 18.2138 0.0308 SHIFT= 0.4511 3 24.3694 0.0319 SHIFT= 0.1688 4 27.3964 0.0472 SHIFT= 0.1680 9 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.441208D-02 -0.369866D-02 -0.380582D-03 0.156316D-04 CC = -0.369866D-02 0.380386D-02 -0.296147D-03 -0.475813D-06 CC = -0.380582D-03 -0.296147D-03 0.752517D-03 -0.121855D-03 CC = 0.156316D-04 -0.475813D-06 -0.121855D-03 0.106847D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.163041D-03 DE = 0.195670D-03 CK= -0.148748D-03 DE = 0.879775D-05 CK= 0.535497D-05 DE = -0.125299D-04 CK= 0.138819D-05 DE = 0.926529D-06 BC(INVERT) = 0.105017D+05 0.111145D+05 0.115837D+05 0.117239D+05 BC(INVERT) = 0.111145D+05 0.120364D+05 0.123918D+05 0.125600D+05 BC(INVERT) = 0.115837D+05 0.123918D+05 0.144709D+05 0.148641D+05 BC(INVERT) = 0.117239D+05 0.125600D+05 0.148641D+05 0.246519D+05 CORRELATION MATRIX 0.100000D+01 0.988586D+00 0.100000D+01 0.939657D+00 0.938941D+00 0.100000D+01 0.728647D+00 0.729148D+00 0.786982D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 3.2765D-04 1 10.1967 0.0336 SHIFT= 0.1372 2 18.3193 0.0359 SHIFT= 0.1055 3 24.5129 0.0394 SHIFT= 0.1435 4 27.5534 0.0514 SHIFT= 0.1570 10 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.452096D-02 -0.375550D-02 -0.448734D-03 0.150405D-04 CC = -0.375550D-02 0.382257D-02 -0.255087D-03 0.108934D-05 CC = -0.448734D-03 -0.255087D-03 0.783528D-03 -0.122661D-03 CC = 0.150405D-04 0.108934D-05 -0.122661D-03 0.106627D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.540724D-05 DE = 0.190250D-03 CK= -0.384275D-06 DE = 0.441675D-05 CK= -0.179362D-05 DE = -0.128005D-04 CK= -0.223879D-06 DE = 0.964942D-06 BC(INVERT) = 0.113683D+05 0.119909D+05 0.123724D+05 0.125068D+05 BC(INVERT) = 0.119909D+05 0.129162D+05 0.131562D+05 0.133111D+05 BC(INVERT) = 0.123724D+05 0.131562D+05 0.150638D+05 0.154494D+05 BC(INVERT) = 0.125068D+05 0.133111D+05 0.154494D+05 0.252509D+05 CORRELATION MATRIX 0.100000D+01 0.989545D+00 0.100000D+01 0.945453D+00 0.943179D+00 0.100000D+01 0.738178D+00 0.737071D+00 0.792146D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 3.2722D-04 1 10.2285 0.0349 SHIFT= 0.0319 2 18.3526 0.0372 SHIFT= 0.0333 3 24.5443 0.0402 SHIFT= 0.0314 4 27.5826 0.0520 SHIFT= 0.0291 11 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.454972D-02 -0.379422D-02 -0.449406D-03 0.150990D-04 CC = -0.379422D-02 0.386592D-02 -0.254891D-03 0.966947D-06 CC = -0.449406D-03 -0.254891D-03 0.785396D-03 -0.122684D-03 CC = 0.150990D-04 0.966947D-06 -0.122684D-03 0.106697D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.136728D-05 DE = 0.187955D-03 CK= -0.621650D-06 DE = 0.349352D-05 CK= -0.205752D-06 DE = -0.130065D-04 CK= -0.126965D-08 DE = 0.961977D-06 BC(INVERT) = 0.118580D+05 0.124832D+05 0.128679D+05 0.130047D+05 BC(INVERT) = 0.124832D+05 0.134069D+05 0.136509D+05 0.138082D+05 BC(INVERT) = 0.128679D+05 0.136509D+05 0.155569D+05 0.159432D+05 BC(INVERT) = 0.130047D+05 0.138082D+05 0.159432D+05 0.257389D+05 CORRELATION MATRIX 0.100000D+01 0.990048D+00 0.100000D+01 0.947412D+00 0.945225D+00 0.100000D+01 0.744389D+00 0.743325D+00 0.796744D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 3.2720D-04 1 10.2343 0.0356 SHIFT= 0.0058 2 18.3585 0.0379 SHIFT= 0.0059 3 24.5502 0.0408 SHIFT= 0.0059 4 27.5884 0.0525 SHIFT= 0.0059 12 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.455411D-02 -0.380021D-02 -0.449687D-03 0.151021D-04 CC = -0.380021D-02 0.387261D-02 -0.254746D-03 0.953947D-06 CC = -0.449687D-03 -0.254746D-03 0.785768D-03 -0.122678D-03 CC = 0.151021D-04 0.953947D-06 -0.122678D-03 0.106699D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.192511D-06 DE = 0.187505D-03 CK= -0.712432D-07 DE = 0.332475D-05 CK= -0.320241D-07 DE = -0.130374D-04 CK= 0.114467D-09 DE = 0.961919D-06 BC(INVERT) = 0.119522D+05 0.125783D+05 0.129634D+05 0.131006D+05 BC(INVERT) = 0.125783D+05 0.135022D+05 0.137467D+05 0.139044D+05 BC(INVERT) = 0.129634D+05 0.137467D+05 0.156521D+05 0.160385D+05 BC(INVERT) = 0.131006D+05 0.139044D+05 0.160385D+05 0.258341D+05 CORRELATION MATRIX 0.100000D+01 0.990136D+00 0.100000D+01 0.947778D+00 0.945602D+00 0.100000D+01 0.745540D+00 0.744479D+00 0.797592D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 3.2720D-04 1 10.2353 0.0358 SHIFT= 0.0010 2 18.3595 0.0380 SHIFT= 0.0010 3 24.5512 0.0409 SHIFT= 0.0010 4 27.5895 0.0526 SHIFT= 0.0010 13 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 13 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 20 SOLUTIONS AND 27 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 1 0.0918 0.1167 0.1483 0.1846 0.2218 0.2586 0.2907 0.3123 0.3191 0.3065 0.2761 0.2306 0.1762 0.1227 0.0790 0.0527 0.0378 0.0294 0.0248 0.0216 0.0179 0.0146 0.0097 0.0078 0.0052 0.0030 0.0028 2 0.0930 0.1186 0.1500 0.1864 0.2235 0.2601 0.2918 0.3127 0.3184 0.3053 0.2742 0.2288 0.1754 0.1213 0.0788 0.0524 0.0380 0.0297 0.0255 0.0223 0.0191 0.0152 0.0107 0.0081 0.0051 0.0033 0.0029 3 0.0947 0.1202 0.1518 0.1883 0.2257 0.2622 0.2929 0.3129 0.3180 0.3044 0.2721 0.2265 0.1728 0.1197 0.0778 0.0523 0.0380 0.0303 0.0262 0.0230 0.0194 0.0155 0.0110 0.0085 0.0055 0.0034 0.0031 4 0.1045 0.1329 0.1678 0.2068 0.2446 0.2797 0.3064 0.3193 0.3153 0.2917 0.2517 0.2000 0.1467 0.0987 0.0618 0.0421 0.0317 0.0255 0.0221 0.0189 0.0159 0.0129 0.0095 0.0075 0.0051 0.0034 0.0033 5 0.1051 0.1328 0.1672 0.2054 0.2428 0.2773 0.3028 0.3144 0.3088 0.2843 0.2440 0.1939 0.1403 0.0931 0.0576 0.0379 0.0268 0.0202 0.0163 0.0130 0.0110 0.0090 0.0064 0.0055 0.0038 0.0027 0.0022 6 0.1050 0.1329 0.1673 0.2052 0.2427 0.2767 0.3017 0.3132 0.3071 0.2833 0.2421 0.1923 0.1394 0.0916 0.0567 0.0367 0.0258 0.0192 0.0147 0.0121 0.0099 0.0081 0.0058 0.0047 0.0034 0.0027 0.0031 7 0.1168 0.1386 0.1687 0.2042 0.2399 0.2716 0.2943 0.3037 0.2964 0.2729 0.2346 0.1877 0.1390 0.0954 0.0625 0.0431 0.0297 0.0189 0.0126 0.0077 0.0052 0.0038 0.0028 0.0032 0.0024 0.0018 0.0021 8 0.1189 0.1395 0.1690 0.2041 0.2395 0.2707 0.2932 0.3025 0.2958 0.2717 0.2337 0.1879 0.1398 0.0969 0.0645 0.0449 0.0309 0.0200 0.0129 0.0084 0.0052 0.0041 0.0026 0.0032 0.0024 0.0021 0.0026 9 0.1214 0.1411 0.1697 0.2044 0.2395 0.2698 0.2927 0.3011 0.2946 0.2709 0.2336 0.1874 0.1407 0.0981 0.0670 0.0472 0.0327 0.0214 0.0136 0.0084 0.0057 0.0039 0.0025 0.0031 0.0021 0.0015 0.0020 10 0.1298 0.1449 0.1714 0.2045 0.2392 0.2684 0.2901 0.2986 0.2915 0.2685 0.2323 0.1892 0.1449 0.1045 0.0747 0.0549 0.0386 0.0259 0.0159 0.0097 0.0059 0.0040 0.0027 0.0027 0.0023 0.0023 0.0025 11 0.1327 0.1463 0.1721 0.2050 0.2383 0.2685 0.2894 0.2973 0.2904 0.2681 0.2323 0.1896 0.1458 0.1072 0.0772 0.0578 0.0410 0.0274 0.0172 0.0105 0.0057 0.0041 0.0028 0.0032 0.0023 0.0021 0.0023 12 0.1449 0.1528 0.1750 0.2056 0.2379 0.2661 0.2865 0.2939 0.2871 0.2650 0.2314 0.1921 0.1521 0.1163 0.0886 0.0680 0.0506 0.0333 0.0208 0.0119 0.0071 0.0046 0.0026 0.0031 0.0022 0.0021 0.0026 13 0.1479 0.1542 0.1761 0.2062 0.2383 0.2663 0.2863 0.2933 0.2861 0.2648 0.2317 0.1931 0.1529 0.1189 0.0913 0.0713 0.0524 0.0346 0.0220 0.0130 0.0074 0.0046 0.0029 0.0033 0.0026 0.0021 0.0024 14 0.1579 0.1594 0.1785 0.2070 0.2377 0.2645 0.2839 0.2910 0.2840 0.2631 0.2318 0.1952 0.1586 0.1271 0.1013 0.0806 0.0597 0.0404 0.0250 0.0145 0.0080 0.0049 0.0028 0.0030 0.0029 0.0020 0.0021 15 0.1619 0.1619 0.1797 0.2080 0.2379 0.2646 0.2836 0.2903 0.2834 0.2625 0.2320 0.1967 0.1607 0.1307 0.1045 0.0838 0.0628 0.0421 0.0265 0.0148 0.0084 0.0052 0.0032 0.0033 0.0028 0.0019 0.0025 16 0.1645 0.1637 0.1809 0.2084 0.2389 0.2650 0.2835 0.2898 0.2833 0.2627 0.2320 0.1977 0.1623 0.1328 0.1070 0.0866 0.0648 0.0434 0.0268 0.0159 0.0090 0.0054 0.0034 0.0036 0.0031 0.0022 0.0027 17 0.1713 0.1681 0.1844 0.2112 0.2403 0.2663 0.2848 0.2913 0.2842 0.2643 0.2351 0.2011 0.1677 0.1381 0.1134 0.0926 0.0695 0.0468 0.0292 0.0166 0.0092 0.0057 0.0032 0.0034 0.0028 0.0029 0.0034 18 0.1727 0.1689 0.1854 0.2123 0.2414 0.2676 0.2855 0.2916 0.2851 0.2652 0.2362 0.2017 0.1688 0.1394 0.1153 0.0938 0.0709 0.0479 0.0297 0.0171 0.0095 0.0058 0.0037 0.0041 0.0031 0.0028 0.0028 19 0.1738 0.1707 0.1869 0.2138 0.2432 0.2690 0.2867 0.2931 0.2866 0.2670 0.2377 0.2042 0.1714 0.1422 0.1180 0.0964 0.0726 0.0487 0.0306 0.0172 0.0104 0.0062 0.0042 0.0045 0.0037 0.0032 0.0030 20 0.1747 0.1717 0.1878 0.2146 0.2437 0.2695 0.2877 0.2940 0.2869 0.2679 0.2394 0.2058 0.1724 0.1437 0.1192 0.0979 0.0738 0.0502 0.0309 0.0182 0.0108 0.0067 0.0045 0.0045 0.0039 0.0036 0.0039 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 20 SOLUTIONS AND 27 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 1 0.0004 0.0006 0.0002 0.0002 0.0001 0.0000 -0.0003 -0.0004 -0.0006 -0.0004 -0.0005 0.0000 0.0005 0.0000 0.0006 0.0004 0.0004 0.0004 0.0006 0.0006 0.0008 0.0004 0.0006 0.0003 0.0000 0.0002 0.0001 2 0.0000 -0.0003 -0.0001 -0.0002 0.0000 0.0001 -0.0001 -0.0001 0.0001 0.0002 0.0001 0.0000 -0.0004 0.0001 -0.0002 0.0001 -0.0001 0.0001 -0.0001 0.0000 -0.0003 -0.0001 -0.0002 0.0000 0.0002 -0.0001 0.0000 3 -0.0005 -0.0004 -0.0001 0.0000 -0.0001 0.0000 0.0004 0.0007 0.0006 0.0002 0.0005 0.0001 -0.0002 -0.0001 -0.0005 -0.0005 -0.0004 -0.0005 -0.0007 -0.0007 -0.0006 -0.0004 -0.0005 -0.0003 -0.0002 -0.0001 -0.0002 4 0.0003 0.0002 0.0003 0.0002 0.0001 0.0003 0.0002 0.0003 0.0000 0.0000 -0.0003 0.0002 -0.0002 -0.0001 0.0001 -0.0001 -0.0001 0.0001 0.0000 0.0000 0.0001 0.0001 0.0000 -0.0001 0.0000 0.0000 -0.0001 5 -0.0003 0.0000 -0.0001 0.0000 0.0001 -0.0003 -0.0004 -0.0003 -0.0002 0.0002 0.0001 -0.0002 0.0004 0.0000 -0.0001 0.0000 0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0006 6 0.0000 -0.0001 -0.0004 -0.0002 -0.0002 -0.0004 -0.0002 -0.0004 0.0000 -0.0004 0.0004 -0.0001 0.0001 0.0003 0.0001 0.0004 0.0002 -0.0001 0.0004 0.0000 0.0000 0.0000 0.0001 0.0003 0.0001 0.0000 -0.0004 7 -0.0005 -0.0004 -0.0002 -0.0003 -0.0002 -0.0004 -0.0002 -0.0004 -0.0001 -0.0004 -0.0007 -0.0005 -0.0005 -0.0008 -0.0002 -0.0003 -0.0005 0.0001 -0.0004 0.0001 0.0001 0.0001 -0.0001 -0.0001 -0.0002 0.0001 0.0002 8 0.0002 0.0001 0.0001 0.0001 0.0001 -0.0001 0.0001 -0.0002 -0.0005 0.0000 -0.0001 -0.0004 -0.0001 -0.0003 0.0002 0.0002 0.0002 0.0003 0.0000 -0.0003 0.0001 -0.0002 0.0000 -0.0001 -0.0002 -0.0002 -0.0003 9 -0.0001 -0.0003 -0.0001 -0.0002 -0.0001 0.0005 0.0000 0.0004 -0.0001 0.0001 -0.0002 0.0006 0.0000 0.0002 -0.0002 -0.0001 0.0000 -0.0001 0.0000 0.0001 -0.0003 0.0000 0.0001 -0.0001 0.0002 0.0004 0.0003 10 0.0002 0.0003 0.0003 0.0004 -0.0002 0.0004 0.0004 0.0002 0.0003 0.0004 0.0004 0.0002 -0.0002 0.0005 0.0000 0.0000 0.0004 -0.0003 0.0003 0.0001 0.0000 0.0000 -0.0001 0.0003 0.0000 -0.0003 -0.0001 11 0.0004 0.0004 0.0003 0.0001 0.0005 -0.0002 0.0003 0.0005 0.0005 0.0001 0.0002 0.0004 0.0004 0.0002 0.0004 -0.0002 0.0003 -0.0002 -0.0001 -0.0003 0.0004 0.0001 -0.0002 -0.0002 0.0000 -0.0002 0.0000 12 0.0002 0.0002 0.0004 0.0004 0.0003 0.0004 0.0003 0.0004 0.0003 0.0004 0.0006 0.0003 0.0000 0.0005 0.0001 0.0005 -0.0004 0.0001 0.0001 0.0004 -0.0001 -0.0001 0.0002 0.0000 0.0003 -0.0001 -0.0002 13 -0.0002 0.0000 -0.0002 0.0000 -0.0001 -0.0001 -0.0001 0.0002 0.0006 0.0002 0.0001 -0.0001 0.0004 -0.0001 -0.0002 -0.0005 -0.0003 0.0001 -0.0003 -0.0004 -0.0003 0.0000 -0.0001 -0.0001 -0.0001 -0.0001 0.0000 14 0.0004 0.0004 0.0002 0.0002 0.0002 0.0003 0.0001 -0.0003 -0.0001 -0.0002 -0.0002 0.0002 0.0000 0.0002 -0.0003 0.0001 0.0003 -0.0002 0.0001 0.0000 0.0001 0.0001 0.0002 0.0002 -0.0002 0.0001 0.0003 15 0.0000 -0.0002 0.0000 -0.0003 0.0001 -0.0001 -0.0002 -0.0003 -0.0002 -0.0001 -0.0003 -0.0003 -0.0001 -0.0006 0.0000 0.0001 -0.0001 -0.0001 -0.0003 0.0003 0.0000 -0.0001 -0.0002 0.0000 0.0000 0.0002 0.0000 16 -0.0001 -0.0005 -0.0004 -0.0003 -0.0007 -0.0006 -0.0003 -0.0002 -0.0005 -0.0004 0.0000 -0.0006 -0.0002 -0.0005 -0.0001 -0.0004 -0.0002 0.0000 0.0002 -0.0003 -0.0003 -0.0001 -0.0002 -0.0003 -0.0003 0.0000 -0.0001 17 -0.0006 -0.0004 -0.0003 -0.0001 0.0001 0.0001 -0.0002 -0.0004 -0.0001 -0.0001 -0.0003 -0.0001 -0.0004 0.0003 0.0003 0.0001 0.0002 0.0003 0.0001 0.0002 0.0004 0.0001 0.0004 0.0005 0.0004 -0.0002 -0.0004 18 -0.0004 0.0002 -0.0001 0.0000 0.0002 -0.0002 0.0000 0.0003 0.0000 0.0002 0.0001 0.0007 0.0003 0.0007 0.0003 0.0006 0.0002 0.0000 0.0001 0.0001 0.0003 0.0002 0.0002 -0.0001 0.0003 0.0002 0.0003 19 0.0004 0.0002 0.0002 0.0001 -0.0001 0.0000 0.0003 0.0002 -0.0001 0.0001 0.0005 0.0003 0.0001 0.0001 0.0000 0.0002 0.0002 0.0004 -0.0001 0.0004 -0.0001 0.0001 -0.0001 -0.0001 -0.0001 0.0001 0.0004 20 0.0002 -0.0001 0.0000 0.0000 0.0000 0.0001 -0.0001 -0.0001 0.0002 -0.0001 -0.0003 -0.0006 -0.0001 -0.0006 -0.0003 -0.0006 -0.0004 -0.0006 -0.0001 -0.0005 -0.0003 -0.0003 -0.0002 0.0000 -0.0003 -0.0001 -0.0004 ***************************************************************************************************************************** STATISTICAL ANALYSIS OF RESIDUALS - - - EACH SPECTRUM HAS 23 DEGREES OF FREEDOM SOLN. ARITH. MEAN MEAN DEVIAT. STAND. DEV. VARIANCE SKEWNESS CURTOSIS ERROR SQ.SUM RFACTOR 1 1.93989D-04 3.64220D-04 4.64902D-04 2.16134D-07 7.45903D-01 1.61443D+00 4.97109D-06 2.55647D-03 2 -5.69567D-05 1.20440D-04 1.68112D-04 2.82618D-08 -1.26666D+00 2.92867D+00 6.50021D-07 9.23949D-04 3 -1.66549D-04 3.58173D-04 4.57025D-04 2.08872D-07 -4.83256D-01 1.57335D+00 4.80406D-06 2.51118D-03 4 5.62434D-05 1.36724D-04 1.83098D-04 3.35247D-08 7.25615D-01 2.09762D+00 7.71069D-07 1.00648D-03 5 -1.55251D-06 1.48904D-04 2.22802D-04 4.96408D-08 4.41633D-01 3.11764D+00 1.14174D-06 1.24767D-03 6 -1.93592D-05 2.03413D-04 2.73350D-04 7.47200D-08 -1.62940D-01 1.79495D+00 1.71856D-06 1.53698D-03 7 -2.50702D-04 3.01145D-04 3.84948D-04 1.48185D-07 -1.30183D+00 1.95376D+00 3.40826D-06 2.20433D-03 8 -4.09561D-05 1.64656D-04 2.14576D-04 4.60430D-08 -7.83383D-01 2.16834D+00 1.05899D-06 1.23010D-03 9 3.30238D-05 1.80441D-04 2.56734D-04 6.59123D-08 1.01804D+00 2.66368D+00 1.51598D-06 1.47210D-03 10 1.38997D-04 2.33288D-04 2.94151D-04 8.65248D-08 9.40946D-01 1.49848D+00 1.99007D-06 1.68429D-03 11 1.48762D-04 2.55770D-04 3.19904D-04 1.02338D-07 1.06672D+00 1.61749D+00 2.35378D-06 1.83010D-03 12 2.02997D-04 2.74517D-04 3.42713D-04 1.17453D-07 9.93934D-01 1.50695D+00 2.70141D-06 1.95101D-03 13 -5.04680D-05 1.80902D-04 2.51436D-04 6.32202D-08 1.69944D-01 2.72467D+00 1.45406D-06 1.42759D-03 14 7.76470D-05 1.92932D-04 2.37358D-04 5.63386D-08 6.83287D-01 1.67168D+00 1.29579D-06 1.33893D-03 15 -9.92152D-05 1.54843D-04 2.21992D-04 4.92804D-08 -1.25159D+00 2.95333D+00 1.13345D-06 1.24727D-03 16 -2.74607D-04 2.93136D-04 3.73123D-04 1.39221D-07 -1.25312D+00 1.80454D+00 3.20208D-06 2.08869D-03 17 -1.46851D-06 2.57080D-04 3.13907D-04 9.85377D-08 -8.02198D-02 1.54009D+00 2.26637D-06 1.73347D-03 18 1.80414D-04 2.41065D-04 3.32631D-04 1.10643D-07 1.36719D+00 2.84749D+00 2.54479D-06 1.82857D-03 19 1.30791D-04 1.82156D-04 2.45539D-04 6.02892D-08 1.38957D+00 2.29911D+00 1.38665D-06 1.33920D-03 20 -2.01031D-04 2.47498D-04 3.33850D-04 1.11456D-07 -1.31689D+00 2.04414D+00 2.56348D-06 1.81291D-03 ***************************************************************************************************************************** 540 -7.99659D-18 2.24565D-04 3.27203D-04 1.07062D-07 2.51696D-02 2.08358D+00 4.29317D-05 1.66599D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 0.0000E-01 0.0000E-01 2.4512E-21 0.0000E-01 SOLN. 2 0.0000E-01 0.0000E-01 4.4860E-21 0.0000E-01 SOLN. 3 0.0000E-01 0.0000E-01 9.7485E-21 0.0000E-01 SOLN. 4 0.0000E-01 0.0000E-01 1.1022E-12 0.0000E-01 SOLN. 5 0.0000E-01 0.0000E-01 5.0359E-11 0.0000E-01 SOLN. 6 0.0000E-01 0.0000E-01 1.0061E-10 0.0000E-01 SOLN. 7 0.0000E-01 0.0000E-01 2.6615E-08 0.0000E-01 SOLN. 8 0.0000E-01 0.0000E-01 4.1822E-08 0.0000E-01 SOLN. 9 0.0000E-01 0.0000E-01 5.7247E-08 0.0000E-01 SOLN. 10 0.0000E-01 0.0000E-01 1.5569E-07 0.0000E-01 SOLN. 11 0.0000E-01 0.0000E-01 2.1043E-07 0.0000E-01 SOLN. 12 0.0000E-01 0.0000E-01 6.2710E-07 0.0000E-01 SOLN. 13 0.0000E-01 0.0000E-01 7.8674E-07 0.0000E-01 SOLN. 14 0.0000E-01 0.0000E-01 2.3316E-06 0.0000E-01 SOLN. 15 0.0000E-01 0.0000E-01 3.7359E-06 0.0000E-01 SOLN. 16 0.0000E-01 0.0000E-01 5.6430E-06 0.0000E-01 SOLN. 17 0.0000E-01 0.0000E-01 2.1424E-05 0.0000E-01 SOLN. 18 0.0000E-01 0.0000E-01 2.8632E-05 0.0000E-01 SOLN. 19 0.0000E-01 0.0000E-01 3.8640E-05 0.0000E-01 SOLN. 20 0.0000E-01 0.0000E-01 4.2693E-05 0.0000E-01 NSPECIES 1 2 3 4 SOLN. 1 6.1902E-14 1.2104E-08 2.7643E-05 4.4345E-05 SOLN. 2 9.5759E-14 1.5827E-08 3.0554E-05 4.1430E-05 SOLN. 3 1.6721E-13 2.2206E-08 3.4446E-05 3.7531E-05 SOLN. 4 4.6192E-08 1.4989E-05 5.6813E-05 1.5125E-07 SOLN. 5 4.9590E-07 3.7810E-05 3.3673E-05 2.1063E-08 SOLN. 6 7.4467E-07 4.2676E-05 2.8566E-05 1.3431E-08 SOLN. 7 1.3818E-05 5.5547E-05 2.6081E-06 8.6017E-11 SOLN. 8 1.6933E-05 5.3082E-05 1.9436E-06 4.9988E-11 SOLN. 9 1.9412E-05 5.0968E-05 1.5630E-06 3.3668E-11 SOLN. 10 2.9080E-05 4.2054E-05 7.1036E-07 8.4281E-12 SOLN. 11 3.2465E-05 3.8783E-05 5.4114E-07 5.3035E-12 SOLN. 12 4.5567E-05 2.5637E-05 1.6848E-07 7.7766E-13 SOLN. 13 4.8211E-05 2.2875E-05 1.2678E-07 4.9350E-13 SOLN. 14 5.8340E-05 1.1303E-05 2.5577E-08 4.0654E-14 SOLN. 15 6.0633E-05 7.6196E-06 1.1184E-08 1.1531E-14 SOLN. 16 6.1211E-05 5.1410E-06 5.0433E-09 3.4751E-15 SOLN. 17 4.9684E-05 8.9214E-07 1.8711E-10 2.7565E-17 SOLN. 18 4.2871E-05 4.9703E-07 6.7306E-11 6.4018E-18 SOLN. 19 3.3140E-05 2.2008E-07 1.7070E-11 9.3002E-19 SOLN. 20 2.9153E-05 1.5413E-07 9.5184E-12 4.1287E-19 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES rasa(1)H(1) HEADING 2#REFERS TO THE SPECIES rasa(1)H(2) HEADING 3#REFERS TO THE SPECIES rasa(1)H(3) HEADING 4#REFERS TO THE SPECIES rasa(1)H(4) HEADING 5#REFERS TO THE SPECIES rasa WAVELENGTH 1 2 3 4 5 273.48 2.3337D+03 1.4435D+03 1.4578D+03 1.1700D+03 2.4990D+03 277.00 2.2858D+03 1.8310D+03 1.8530D+03 1.4892D+03 2.4522D+03 280.52 2.5102D+03 2.2966D+03 2.3453D+03 1.8867D+03 2.6765D+03 284.04 2.8828D+03 2.8177D+03 2.8899D+03 2.3632D+03 3.0481D+03 287.56 3.2927D+03 3.3340D+03 3.4178D+03 2.8729D+03 3.4489D+03 291.08 3.6511D+03 3.7881D+03 3.9169D+03 3.3891D+03 3.8089D+03 294.60 3.9057D+03 4.1179D+03 4.2981D+03 3.8687D+03 4.0539D+03 298.12 3.9916D+03 4.2537D+03 4.4884D+03 4.2337D+03 4.1427D+03 301.64 3.8978D+03 4.1539D+03 4.4400D+03 4.4121D+03 4.0488D+03 305.16 3.6148D+03 3.8106D+03 4.1146D+03 4.3380D+03 3.7909D+03 308.68 3.2037D+03 3.2456D+03 3.5546D+03 3.9984D+03 3.3991D+03 312.20 2.7357D+03 2.5552D+03 2.8383D+03 3.4287D+03 2.9296D+03 315.72 2.2651D+03 1.8310D+03 2.0869D+03 2.6837D+03 2.4838D+03 319.24 1.8717D+03 1.1701D+03 1.4200D+03 1.8823D+03 2.0704D+03 322.76 1.5271D+03 6.9875D+02 9.0074D+02 1.2323D+03 1.7393D+03 326.28 1.2408D+03 4.3069D+02 6.2261D+02 8.0823D+02 1.4318D+03 329.80 9.3323D+02 2.6910D+02 4.8295D+02 5.5947D+02 1.0817D+03 333.32 6.2785D+02 1.6593D+02 4.0571D+02 4.1961D+02 7.3287D+02 336.84 3.9160D+02 1.0583D+02 3.5902D+02 3.4990D+02 4.5488D+02 340.36 2.2445D+02 6.9907D+01 3.1351D+02 3.0573D+02 2.6190D+02 343.88 1.2172D+02 5.0936D+01 2.6801D+02 2.5477D+02 1.6183D+02 347.40 7.2718D+01 4.2490D+01 2.1721D+02 2.0409D+02 1.0102D+02 350.92 4.2195D+01 3.0097D+01 1.5936D+02 1.3429D+02 7.0211D+01 354.44 4.4823D+01 3.8529D+01 1.1882D+02 1.0840D+02 7.3282D+01 357.96 3.8695D+01 2.6939D+01 8.2252D+01 6.5598D+01 5.9517D+01 361.48 2.7898D+01 2.6168D+01 5.2861D+01 3.8873D+01 6.1398D+01 365.00 3.4071D+01 3.0469D+01 4.7643D+01 3.5692D+01 5.9413D+01 1Titrace Fysostigmin 2. měření STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 3 4 5 273.48 3.4026D+00 3.8024D+00 5.8121D+00 6.8128D+00 6.8188D+00 277.00 3.2745D+00 3.6593D+00 5.5933D+00 6.5563D+00 6.5621D+00 280.52 2.3942D+00 2.6756D+00 4.0897D+00 4.7938D+00 4.7980D+00 284.04 2.0442D+00 2.2844D+00 3.4918D+00 4.0929D+00 4.0965D+00 287.56 2.5587D+00 2.8594D+00 4.3706D+00 5.1231D+00 5.1276D+00 291.08 2.9525D+00 3.2995D+00 5.0434D+00 5.9117D+00 5.9169D+00 294.60 2.5641D+00 2.8654D+00 4.3799D+00 5.1340D+00 5.1385D+00 298.12 3.6296D+00 4.0561D+00 6.1999D+00 7.2674D+00 7.2738D+00 301.64 3.5228D+00 3.9368D+00 6.0175D+00 7.0535D+00 7.0597D+00 305.16 2.6608D+00 2.9734D+00 4.5450D+00 5.3275D+00 5.3322D+00 308.68 3.6194D+00 4.0447D+00 6.1824D+00 7.2468D+00 7.2532D+00 312.20 3.7481D+00 4.1886D+00 6.4024D+00 7.5047D+00 7.5113D+00 315.72 3.0365D+00 3.3933D+00 5.1868D+00 6.0798D+00 6.0852D+00 319.24 4.0142D+00 4.4859D+00 6.8569D+00 8.0374D+00 8.0445D+00 322.76 2.6953D+00 3.0121D+00 4.6040D+00 5.3967D+00 5.4015D+00 326.28 3.4967D+00 3.9076D+00 5.9728D+00 7.0012D+00 7.0074D+00 329.80 3.0071D+00 3.3605D+00 5.1366D+00 6.0209D+00 6.0262D+00 333.32 2.6624D+00 2.9752D+00 4.5477D+00 5.3307D+00 5.3354D+00 336.84 2.8068D+00 3.1366D+00 4.7944D+00 5.6198D+00 5.6248D+00 340.36 3.4303D+00 3.8333D+00 5.8594D+00 6.8682D+00 6.8742D+00 343.88 3.3719D+00 3.7681D+00 5.7597D+00 6.7514D+00 6.7573D+00 347.40 1.7680D+00 1.9758D+00 3.0200D+00 3.5400D+00 3.5431D+00 350.92 2.4760D+00 2.7670D+00 4.2294D+00 4.9576D+00 4.9619D+00 354.44 2.0924D+00 2.3382D+00 3.5741D+00 4.1894D+00 4.1931D+00 357.96 2.1267D+00 2.3766D+00 3.6327D+00 4.2582D+00 4.2619D+00 361.48 1.7783D+00 1.9873D+00 3.0376D+00 3.5606D+00 3.5637D+00 365.00 2.8347D+00 3.1678D+00 4.8421D+00 5.6758D+00 5.6808D+00 1Titrace Fysostigmin 2. měření 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 rasa CHARACTER 1 IS USED TO REPRESENT THE SPECIES rasa(1)H(1) CHARACTER 2 IS USED TO REPRESENT THE SPECIES rasa(1)H(2) CHARACTER 3 IS USED TO REPRESENT THE SPECIES rasa(1)H(3) CHARACTER 4 IS USED TO REPRESENT THE SPECIES rasa(1)H(4) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 273.48 * 34 S * 4.3660D-04 277.00 * 34 S * 6.1954D-04 280.52 * 3 4 S * 2.1636D-04 284.04 * 3 4 S * 1.5092D-04 287.56 * 3 4 S * 8.9052D-05 291.08 * 3 +4 S + + + + + + + + *-2.4394D-05 294.60 * 3 4 S *-2.7652D-04 298.12 * 3 4 S *-4.3916D-04 301.64 * 3 4 S *-6.3078D-04 305.16 * 3 4 S *-3.9254D-04 308.68 * 3 4 S *-5.1207D-04 312.20 * 3 4 S *-2.2664D-05 315.72 * 3 4 S * 5.4753D-04 319.24 * 3 4 ET * 1.2317D-05 322.76 *3 4S * 5.6902D-04 326.28 *34S + + + + + + + + + * 3.7275D-04 329.80 *4S * 3.9736D-04 333.32 *4S * 3.9461D-04 336.84 *S * 6.0109D-04 340.36 *S * 6.3668D-04 343.88 *S * 8.4905D-04 347.40 *S * 4.1911D-04 350.92 * * 6.1140D-04 354.44 * * 2.5594D-04 357.96 * * 3.0970D-05 361.48 * + + + + + + + + + * 1.9239D-04 365.00 * * 1.3313D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 4.6490D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 273.480 0.000 0.000 0.000 0.000 0.000 0.019 43.709 56.272 277.000 0.000 0.000 0.000 0.000 0.000 0.019 43.676 56.305 280.520 0.000 0.000 0.000 0.000 0.000 0.019 43.651 56.330 284.040 0.000 0.000 0.000 0.000 0.000 0.018 43.248 56.734 287.560 0.000 0.000 0.000 0.000 0.000 0.018 42.574 57.407 291.080 0.000 0.000 0.000 0.000 0.000 0.018 41.868 58.114 294.600 0.000 0.000 0.000 0.000 0.000 0.017 40.911 59.072 298.120 0.000 0.000 0.000 0.000 0.000 0.017 39.784 60.199 301.640 0.000 0.000 0.000 0.000 0.000 0.016 38.543 61.441 305.160 0.000 0.000 0.000 0.000 0.000 0.015 37.151 62.833 308.680 0.000 0.000 0.000 0.000 0.000 0.014 35.653 64.333 312.200 0.000 0.000 0.000 0.000 0.000 0.013 34.034 65.952 315.720 0.000 0.000 0.000 0.000 0.000 0.013 32.645 67.343 319.240 0.000 0.000 0.000 0.000 0.000 0.012 31.983 68.006 322.760 0.000 0.000 0.000 0.000 0.000 0.011 31.299 68.690 326.280 0.000 0.000 0.000 0.000 0.000 0.010 32.439 67.552 329.800 0.000 0.000 0.000 0.000 0.000 0.009 34.982 65.009 333.320 0.000 0.000 0.000 0.000 0.000 0.007 37.604 62.389 336.840 0.000 0.000 0.000 0.000 0.000 0.005 39.008 60.987 340.360 0.000 0.000 0.000 0.000 0.000 0.004 38.994 61.002 343.880 0.000 0.000 0.000 0.000 0.000 0.003 39.604 60.393 347.400 0.000 0.000 0.000 0.000 0.000 0.003 39.882 60.114 350.920 0.000 0.000 0.000 0.000 0.000 0.004 42.519 57.478 354.440 0.000 0.000 0.000 0.000 0.000 0.006 40.592 59.402 357.960 0.000 0.000 0.000 0.000 0.000 0.006 43.869 56.125 361.480 0.000 0.000 0.000 0.000 0.000 0.010 45.874 54.116 365.000 0.000 0.000 0.000 0.000 0.000 0.013 45.412 54.575 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 273.48 * * S * 2.0453D-05 277.00 * * S *-2.6204D-04 280.52 * * S *-1.0107D-04 284.04 * 34 S *-1.6953D-04 287.56 * 34 S *-4.3114D-05 291.08 * 3 + S+ + + + + + + + * 5.9299D-05 294.60 * 3 4 S *-1.0979D-04 298.12 * 3 4 S *-1.3283D-04 301.64 * 3 4 S * 9.5613D-05 305.16 * 3 4 S * 2.0326D-04 308.68 * 3 4 S * 6.9524D-05 312.20 * 3 4 S *-2.9186D-05 315.72 * 3 4 S *-4.1357D-04 319.24 * 3 4 S * 7.6302D-05 322.76 * 34 S *-1.8391D-04 326.28 *34S + + + + + + + + + * 9.2066D-05 329.80 **S *-8.4443D-05 333.32 *4S * 6.4216D-05 336.84 *S *-5.3291D-05 340.36 *S *-9.5514D-06 343.88 *S *-3.2318D-04 347.40 *S *-1.2531D-04 350.92 * *-2.3502D-04 354.44 * *-1.1973D-05 357.96 * * 1.7630D-04 361.48 * + + + + + + + + + *-1.0394D-04 365.00 * *-3.1078D-06 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 1.6811D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 273.480 0.000 0.000 0.000 0.000 0.000 0.025 47.876 52.100 277.000 0.000 0.000 0.000 0.000 0.000 0.024 47.842 52.133 280.520 0.000 0.000 0.000 0.000 0.000 0.024 47.817 52.159 284.040 0.000 0.000 0.000 0.000 0.000 0.024 47.407 52.569 287.560 0.000 0.000 0.000 0.000 0.000 0.024 46.723 53.254 291.080 0.000 0.000 0.000 0.000 0.000 0.023 46.003 53.974 294.600 0.000 0.000 0.000 0.000 0.000 0.022 45.025 54.953 298.120 0.000 0.000 0.000 0.000 0.000 0.022 43.869 56.110 301.640 0.000 0.000 0.000 0.000 0.000 0.021 42.591 57.389 305.160 0.000 0.000 0.000 0.000 0.000 0.020 41.151 58.829 308.680 0.000 0.000 0.000 0.000 0.000 0.019 39.593 60.389 312.200 0.000 0.000 0.000 0.000 0.000 0.018 37.901 62.082 315.720 0.000 0.000 0.000 0.000 0.000 0.017 36.441 63.543 319.240 0.000 0.000 0.000 0.000 0.000 0.015 35.743 64.242 322.760 0.000 0.000 0.000 0.000 0.000 0.014 35.021 64.965 326.280 0.000 0.000 0.000 0.000 0.000 0.013 36.224 63.763 329.800 0.000 0.000 0.000 0.000 0.000 0.011 38.894 61.095 333.320 0.000 0.000 0.000 0.000 0.000 0.009 41.621 58.370 336.840 0.000 0.000 0.000 0.000 0.000 0.007 43.072 56.922 340.360 0.000 0.000 0.000 0.000 0.000 0.005 43.058 56.937 343.880 0.000 0.000 0.000 0.000 0.000 0.004 43.685 56.310 347.400 0.000 0.000 0.000 0.000 0.000 0.004 43.972 56.024 350.920 0.000 0.000 0.000 0.000 0.000 0.005 46.669 53.327 354.440 0.000 0.000 0.000 0.000 0.000 0.008 44.700 55.293 357.960 0.000 0.000 0.000 0.000 0.000 0.008 48.040 51.952 361.480 0.000 0.000 0.000 0.000 0.000 0.013 50.065 49.923 365.000 0.000 0.000 0.000 0.000 0.000 0.016 49.599 50.384 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 273.48 * * S *-5.3933D-04 277.00 * * S *-4.4342D-04 280.52 * * S *-1.4504D-04 284.04 * 43 S * 8.3179D-06 287.56 * 43 S *-5.7989D-05 291.08 * *+ S+ + + + + + + + *-3.7720D-05 294.60 * * S * 4.4720D-04 298.12 * * S * 6.6461D-04 301.64 * 34 S * 6.3976D-04 305.16 * 34 S * 2.3930D-04 308.68 * 3 4 S * 5.2941D-04 312.20 * 3 4 S * 5.8324D-05 315.72 * 3 4 S *-1.8988D-04 319.24 * 3 4 S *-9.8454D-05 322.76 * 34 S *-4.6977D-04 326.28 *34S + + + + + + + + + *-5.4189D-04 329.80 **S *-3.7614D-04 333.32 **S *-5.3749D-04 336.84 *S *-6.5137D-04 340.36 *S *-7.4177D-04 343.88 *S *-6.4695D-04 347.40 *S *-3.5729D-04 350.92 * *-4.6310D-04 354.44 * *-2.8883D-04 357.96 * *-2.3113D-04 361.48 * + + + + + + + + + *-1.1257D-04 365.00 * *-1.5362D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 4.5703D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 273.480 0.000 0.000 0.000 0.000 0.000 0.034 53.332 46.634 277.000 0.000 0.000 0.000 0.000 0.000 0.034 53.298 46.668 280.520 0.000 0.000 0.000 0.000 0.000 0.034 53.273 46.693 284.040 0.000 0.000 0.000 0.000 0.000 0.033 52.864 47.102 287.560 0.000 0.000 0.000 0.000 0.000 0.033 52.179 47.788 291.080 0.000 0.000 0.000 0.000 0.000 0.032 51.457 48.511 294.600 0.000 0.000 0.000 0.000 0.000 0.031 50.471 49.498 298.120 0.000 0.000 0.000 0.000 0.000 0.030 49.301 50.669 301.640 0.000 0.000 0.000 0.000 0.000 0.029 48.001 51.970 305.160 0.000 0.000 0.000 0.000 0.000 0.028 46.526 53.446 308.680 0.000 0.000 0.000 0.000 0.000 0.026 44.920 55.053 312.200 0.000 0.000 0.000 0.000 0.000 0.025 43.164 56.811 315.720 0.000 0.000 0.000 0.000 0.000 0.024 41.637 58.339 319.240 0.000 0.000 0.000 0.000 0.000 0.022 40.904 59.074 322.760 0.000 0.000 0.000 0.000 0.000 0.020 40.143 59.837 326.280 0.000 0.000 0.000 0.000 0.000 0.018 41.410 58.571 329.800 0.000 0.000 0.000 0.000 0.000 0.016 44.198 55.786 333.320 0.000 0.000 0.000 0.000 0.000 0.012 47.011 52.976 336.840 0.000 0.000 0.000 0.000 0.000 0.009 48.495 51.496 340.360 0.000 0.000 0.000 0.000 0.000 0.007 48.481 51.512 343.880 0.000 0.000 0.000 0.000 0.000 0.006 49.119 50.875 347.400 0.000 0.000 0.000 0.000 0.000 0.006 49.410 50.584 350.920 0.000 0.000 0.000 0.000 0.000 0.006 52.130 47.864 354.440 0.000 0.000 0.000 0.000 0.000 0.010 50.147 49.843 357.960 0.000 0.000 0.000 0.000 0.000 0.011 53.500 46.489 361.480 0.000 0.000 0.000 0.000 0.000 0.018 55.507 44.475 365.000 0.000 0.000 0.000 0.000 0.000 0.023 55.046 44.931 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 273.48 *2 3S * 2.5562D-04 277.00 * 2 3 S * 1.7650D-04 280.52 * 2 3 S * 2.8758D-04 284.04 * 2 3 S * 1.5073D-04 287.56 * 2 3 S * 1.0236D-04 291.08 * 2 + 3 + + + + + + + + * 3.3638D-04 294.60 * 2 3 S * 2.4499D-04 298.12 * 2 3 S * 3.1106D-04 301.64 * 2 3 S * 2.7794D-05 305.16 * 2 3 S * 4.0845D-05 308.68 * 2 3 S *-3.2535D-04 312.20 * 2 3 S * 2.1278D-04 315.72 * 2 3 S *-1.9158D-04 319.24 *2 3 S *-1.0624D-04 322.76 * 3S * 1.1853D-04 326.28 * 3S + + + + + + + + + *-7.1431D-05 329.80 * S *-6.4489D-05 333.32 *S * 8.7466D-05 336.84 *S *-3.1660D-05 340.36 *S *-2.7090D-05 343.88 *S * 1.2314D-04 347.40 * * 1.1234D-04 350.92 * * 1.6947D-05 354.44 * *-1.2123D-04 357.96 * *-3.2507D-05 361.48 * + + + + + + + + + *-1.2375D-05 365.00 * *-1.0255D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 1.8310D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 273.480 0.000 0.000 0.000 0.000 0.103 20.657 79.071 0.169 277.000 0.000 0.000 0.000 0.000 0.079 20.628 79.124 0.169 280.520 0.000 0.000 0.000 0.000 0.069 20.482 79.279 0.170 284.040 0.000 0.000 0.000 0.000 0.064 20.413 79.350 0.173 287.560 0.000 0.000 0.000 0.000 0.062 20.420 79.341 0.178 291.080 0.000 0.000 0.000 0.000 0.060 20.279 79.477 0.183 294.600 0.000 0.000 0.000 0.000 0.059 20.127 79.624 0.191 298.120 0.000 0.000 0.000 0.000 0.058 19.951 79.791 0.200 301.640 0.000 0.000 0.000 0.000 0.057 19.744 79.988 0.212 305.160 0.000 0.000 0.000 0.000 0.057 19.581 80.137 0.225 308.680 0.000 0.000 0.000 0.000 0.059 19.355 80.346 0.241 312.200 0.000 0.000 0.000 0.000 0.063 19.131 80.547 0.259 315.720 0.000 0.000 0.000 0.000 0.071 18.731 80.920 0.277 319.240 0.000 0.000 0.000 0.000 0.088 17.791 81.833 0.289 322.760 0.000 0.000 0.000 0.000 0.114 16.919 82.666 0.301 326.280 0.000 0.000 0.000 0.000 0.136 15.368 84.204 0.291 329.800 0.000 0.000 0.000 0.000 0.136 12.765 86.831 0.268 333.320 0.000 0.000 0.000 0.000 0.113 9.704 89.935 0.248 336.840 0.000 0.000 0.000 0.000 0.082 7.193 92.485 0.240 340.360 0.000 0.000 0.000 0.000 0.055 5.540 94.161 0.244 343.880 0.000 0.000 0.000 0.000 0.035 4.762 94.963 0.240 347.400 0.000 0.000 0.000 0.000 0.026 4.895 94.842 0.237 350.920 0.000 0.000 0.000 0.000 0.020 4.735 95.031 0.213 354.440 0.000 0.000 0.000 0.000 0.028 7.861 91.888 0.223 357.960 0.000 0.000 0.000 0.000 0.035 7.935 91.834 0.195 361.480 0.000 0.000 0.000 0.000 0.038 11.528 88.262 0.173 365.000 0.000 0.000 0.000 0.000 0.050 14.405 85.375 0.170 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 273.48 * 32 S *-2.6216D-04 277.00 * 32 S * 8.2145D-06 280.52 * 32 S *-1.0299D-04 284.04 * * S *-2.9073D-05 287.56 * 32 S * 7.0099D-05 291.08 * 3+ + + + + + + + + *-2.5475D-04 294.60 * 32 S *-3.7516D-04 298.12 * * S *-3.3665D-04 301.64 * 32 S *-2.2439D-04 305.16 * * S * 1.6570D-04 308.68 * * S * 9.0824D-05 312.20 * * S *-2.4787D-04 315.72 * * S * 3.8451D-04 319.24 * * S *-2.6571D-05 322.76 *23 S *-5.3343D-05 326.28 **S + + + + + + + + + *-2.5170D-05 329.80 *S * 1.3261D-04 333.32 *S * 6.3497D-05 336.84 *S *-5.1892D-05 340.36 * * 2.8363D-04 343.88 * * 1.7231D-05 347.40 * *-4.1148D-05 350.92 * * 8.7682D-05 354.44 * * 2.3442D-05 357.96 * * 9.7695D-06 361.48 * + + + + + + + + + * 9.1055D-05 365.00 * * 5.6098D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 2.2280D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 273.480 0.000 0.000 0.000 0.000 1.104 52.054 46.818 0.024 277.000 0.000 0.000 0.000 0.000 0.854 52.135 46.988 0.024 280.520 0.000 0.000 0.000 0.000 0.745 51.968 47.263 0.024 284.040 0.000 0.000 0.000 0.000 0.696 51.887 47.393 0.024 287.560 0.000 0.000 0.000 0.000 0.672 51.911 47.392 0.025 291.080 0.000 0.000 0.000 0.000 0.654 51.707 47.614 0.026 294.600 0.000 0.000 0.000 0.000 0.640 51.480 47.853 0.027 298.120 0.000 0.000 0.000 0.000 0.630 51.215 48.126 0.028 301.640 0.000 0.000 0.000 0.000 0.626 50.895 48.448 0.030 305.160 0.000 0.000 0.000 0.000 0.630 50.641 48.697 0.032 308.680 0.000 0.000 0.000 0.000 0.651 50.276 49.038 0.035 312.200 0.000 0.000 0.000 0.000 0.701 49.899 49.363 0.037 315.720 0.000 0.000 0.000 0.000 0.798 49.210 49.951 0.040 319.240 0.000 0.000 0.000 0.000 0.998 47.559 51.401 0.043 322.760 0.000 0.000 0.000 0.000 1.316 45.921 52.717 0.045 326.280 0.000 0.000 0.000 0.000 1.624 42.988 55.343 0.045 329.800 0.000 0.000 0.000 0.000 1.720 37.808 60.429 0.044 333.320 0.000 0.000 0.000 0.000 1.537 30.974 67.445 0.044 336.840 0.000 0.000 0.000 0.000 1.192 24.560 74.202 0.045 340.360 0.000 0.000 0.000 0.000 0.836 19.847 79.268 0.048 343.880 0.000 0.000 0.000 0.000 0.548 17.482 81.921 0.049 347.400 0.000 0.000 0.000 0.000 0.402 17.929 81.621 0.048 350.920 0.000 0.000 0.000 0.000 0.321 17.433 82.203 0.043 354.440 0.000 0.000 0.000 0.000 0.405 26.572 72.981 0.042 357.960 0.000 0.000 0.000 0.000 0.504 26.742 72.717 0.036 361.480 0.000 0.000 0.000 0.000 0.497 35.539 63.935 0.029 365.000 0.000 0.000 0.000 0.000 0.609 41.531 57.833 0.027 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 273.48 * 32 S * 3.1225D-05 277.00 * 3 2 S *-1.1541D-04 280.52 * 3 2 S *-3.7064D-04 284.04 * 3 2 S *-2.2400D-04 287.56 * 3 2 S *-2.4650D-04 291.08 * 3 +2 + + + + + + + + *-3.6053D-04 294.60 * 3 2 S *-1.9554D-04 298.12 * 3 2 S *-4.4910D-04 301.64 * 3 2 S *-2.4289D-05 305.16 * 3 2 S *-3.8080D-04 308.68 * 3 2 S * 3.8336D-04 312.20 * 3 2 S *-1.2477D-04 315.72 * 32 S * 1.1791D-04 319.24 * 32 S * 3.2533D-04 322.76 *32 S * 5.0250D-05 326.28 **S + + + + + + + + + * 3.8650D-04 329.80 *S * 1.5955D-04 333.32 *S *-6.2993D-05 336.84 *S * 4.1139D-04 340.36 * * 1.4282D-05 343.88 * * 4.2761D-05 347.40 * *-1.9082D-05 350.92 * * 8.6809D-05 354.44 * * 3.4644D-04 357.96 * * 1.2893D-04 361.48 * + + + + + + + + + *-3.3924D-05 365.00 * *-3.9986D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 2.7335D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 273.480 0.000 0.000 0.000 0.000 1.655 58.669 39.661 0.015 277.000 0.000 0.000 0.000 0.000 1.282 58.842 39.861 0.015 280.520 0.000 0.000 0.000 0.000 1.120 58.723 40.142 0.015 284.040 0.000 0.000 0.000 0.000 1.047 58.664 40.274 0.015 287.560 0.000 0.000 0.000 0.000 1.012 58.696 40.277 0.016 291.080 0.000 0.000 0.000 0.000 0.984 58.506 40.494 0.016 294.600 0.000 0.000 0.000 0.000 0.965 58.291 40.727 0.017 298.120 0.000 0.000 0.000 0.000 0.950 58.039 40.993 0.018 301.640 0.000 0.000 0.000 0.000 0.945 57.730 41.305 0.019 305.160 0.000 0.000 0.000 0.000 0.951 57.481 41.546 0.021 308.680 0.000 0.000 0.000 0.000 0.984 57.119 41.875 0.022 312.200 0.000 0.000 0.000 0.000 1.060 56.732 42.184 0.024 315.720 0.000 0.000 0.000 0.000 1.209 56.022 42.742 0.026 319.240 0.000 0.000 0.000 0.000 1.516 54.325 44.131 0.028 322.760 0.000 0.000 0.000 0.000 2.006 52.588 45.377 0.029 326.280 0.000 0.000 0.000 0.000 2.491 49.542 47.938 0.029 329.800 0.000 0.000 0.000 0.000 2.675 44.199 53.097 0.029 333.320 0.000 0.000 0.000 0.000 2.442 36.989 60.539 0.029 336.840 0.000 0.000 0.000 0.000 1.935 29.972 68.061 0.031 340.360 0.000 0.000 0.000 0.000 1.380 24.635 73.951 0.034 343.880 0.000 0.000 0.000 0.000 0.913 21.904 77.148 0.034 347.400 0.000 0.000 0.000 0.000 0.671 22.456 76.839 0.034 350.920 0.000 0.000 0.000 0.000 0.535 21.882 77.552 0.031 354.440 0.000 0.000 0.000 0.000 0.658 32.409 66.904 0.029 357.960 0.000 0.000 0.000 0.000 0.817 32.577 66.581 0.025 361.480 0.000 0.000 0.000 0.000 0.785 42.172 57.024 0.020 365.000 0.000 0.000 0.000 0.000 0.944 48.390 50.648 0.018 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 273.48 * 1 2 S *-4.8755D-04 277.00 * 1 2 S *-3.8356D-04 280.52 * 1 2 S *-2.4185D-04 284.04 * 1 2 S *-2.6770D-04 287.56 * 1 2 S *-1.7335D-04 291.08 * 1 + 2 S+ + + + + + + + *-3.8155D-04 294.60 * 1 2 S *-2.3217D-04 298.12 * 1 2 S *-4.0272D-04 301.64 * 1 2 S *-1.4531D-04 305.16 * 1 2 TE *-4.4434D-04 308.68 * 1 2 S *-6.7170D-04 312.20 * 1 2 S *-5.0249D-04 315.72 * 1 2 S *-5.1789D-04 319.24 *1 2 S *-7.6791D-04 322.76 *12 S *-2.3871D-04 326.28 ** S + + + + + + + + + *-3.1938D-04 329.80 *2S *-5.4774D-04 333.32 *S * 7.3241D-05 336.84 * *-3.5492D-04 340.36 * * 1.2726D-04 343.88 * * 5.0582D-05 347.40 * * 1.4622D-04 350.92 * *-7.9661D-05 354.44 * *-1.1058D-04 357.96 * *-1.7884D-04 361.48 * + + + + + + + + + * 1.3255D-04 365.00 * * 1.5112D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 3.8495D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 273.480 0.000 0.000 0.057 0.000 27.728 68.946 3.269 0.000 277.000 0.000 0.000 0.047 0.000 22.856 73.600 3.497 0.000 280.520 0.000 0.000 0.042 0.000 20.592 75.734 3.631 0.000 284.040 0.000 0.000 0.040 0.000 19.529 76.735 3.695 0.000 287.560 0.000 0.000 0.038 0.000 18.981 77.261 3.719 0.000 291.080 0.000 0.000 0.037 0.000 18.603 77.592 3.767 0.000 294.600 0.000 0.000 0.037 0.000 18.355 77.795 3.813 0.000 298.120 0.000 0.000 0.036 0.000 18.188 77.915 3.860 0.000 301.640 0.000 0.000 0.036 0.000 18.178 77.877 3.908 0.000 305.160 0.000 0.000 0.037 0.000 18.333 77.691 3.939 0.000 308.680 0.000 0.000 0.039 0.000 18.925 77.073 3.963 0.000 312.200 0.000 0.000 0.042 0.000 20.191 75.813 3.954 0.000 315.720 0.000 0.000 0.048 0.000 22.596 73.426 3.930 0.000 319.240 0.000 0.000 0.058 0.000 27.334 68.694 3.914 0.000 322.760 0.000 0.000 0.074 0.000 33.865 62.290 3.770 0.000 326.280 0.000 0.000 0.089 0.000 40.124 55.986 3.800 0.000 329.800 0.000 0.000 0.099 0.000 44.266 51.311 4.324 0.000 333.320 0.000 0.000 0.103 0.000 45.733 48.586 5.578 0.000 336.840 0.000 0.000 0.099 0.000 44.215 48.034 7.651 0.000 340.360 0.000 0.000 0.089 0.000 39.715 49.725 10.471 0.000 343.880 0.000 0.000 0.083 0.000 32.254 54.258 13.405 0.000 347.400 0.000 0.000 0.068 0.000 25.540 59.992 14.399 0.000 350.920 0.000 0.000 0.070 0.000 21.818 62.559 15.553 0.000 354.440 0.000 0.000 0.064 0.000 20.165 69.681 10.090 0.000 357.960 0.000 0.000 0.070 0.000 23.794 66.589 9.546 0.000 361.480 0.000 0.000 0.083 0.000 19.483 73.466 6.968 0.000 365.000 0.000 0.000 0.069 0.000 20.566 73.936 5.428 0.000 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 273.48 * 1 2 S * 2.1573D-04 277.00 * 1 2 S * 8.9737D-05 280.52 * 1 2 S * 1.0790D-04 284.04 * 1 2 S * 5.5542D-05 287.56 * 1 2 S * 5.5010D-05 291.08 * 1 + 2 S+ + + + + + + + *-6.3663D-05 294.60 * 1 2 S * 5.8344D-05 298.12 * 1 2 S *-1.7070D-04 301.64 * 1 2 S *-4.7256D-04 305.16 * 1 2 S *-2.2585D-05 308.68 * 1 2 S *-7.3181D-05 312.20 * 1 2 S *-3.5373D-04 315.72 * 1 2 S *-1.1985D-04 319.24 * 1 2 S *-2.7514D-04 322.76 *12 S * 2.4009D-04 326.28 ** S + + + + + + + + + * 2.4372D-04 329.80 **S * 1.8411D-04 333.32 *S * 2.6930D-04 336.84 * * 4.5248D-05 340.36 * *-2.5833D-04 343.88 * * 6.6487D-05 347.40 * *-1.7684D-04 350.92 * * 3.8734D-05 354.44 * *-1.3480D-04 357.96 * *-1.7748D-04 361.48 * + + + + + + + + + *-1.5826D-04 365.00 * *-3.1863D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 2.1458D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 273.480 0.000 0.000 0.088 0.000 33.185 64.348 2.380 0.000 277.000 0.000 0.000 0.073 0.000 27.725 69.622 2.580 0.000 280.520 0.000 0.000 0.066 0.000 25.138 72.099 2.696 0.000 284.040 0.000 0.000 0.062 0.000 23.913 73.273 2.752 0.000 287.560 0.000 0.000 0.060 0.000 23.278 73.889 2.773 0.000 291.080 0.000 0.000 0.059 0.000 22.840 74.288 2.813 0.000 294.600 0.000 0.000 0.058 0.000 22.553 74.540 2.849 0.000 298.120 0.000 0.000 0.057 0.000 22.360 74.697 2.886 0.000 301.640 0.000 0.000 0.057 0.000 22.351 74.669 2.922 0.000 305.160 0.000 0.000 0.058 0.000 22.533 74.464 2.944 0.000 308.680 0.000 0.000 0.061 0.000 23.224 73.757 2.958 0.000 312.200 0.000 0.000 0.065 0.000 24.693 72.301 2.941 0.000 315.720 0.000 0.000 0.074 0.000 27.454 69.569 2.903 0.000 319.240 0.000 0.000 0.090 0.000 32.791 64.264 2.856 0.000 322.760 0.000 0.000 0.112 0.000 39.922 57.263 2.703 0.000 326.280 0.000 0.000 0.133 0.000 46.543 50.644 2.681 0.000 329.800 0.000 0.000 0.146 0.000 50.859 45.974 3.021 0.000 333.320 0.000 0.000 0.151 0.000 52.478 43.478 3.892 0.000 336.840 0.000 0.000 0.147 0.000 51.143 43.328 5.382 0.000 340.360 0.000 0.000 0.135 0.000 46.738 45.634 7.493 0.000 343.880 0.000 0.000 0.128 0.000 38.942 51.087 9.842 0.000 347.400 0.000 0.000 0.108 0.000 31.466 57.638 10.788 0.000 350.920 0.000 0.000 0.112 0.000 27.221 60.867 11.800 0.000 354.440 0.000 0.000 0.101 0.000 24.981 67.316 7.602 0.000 357.960 0.000 0.000 0.111 0.000 29.152 63.624 7.113 0.000 361.480 0.000 0.000 0.131 0.000 24.018 70.627 5.224 0.000 365.000 0.000 0.000 0.109 0.000 25.200 70.647 4.045 0.000 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 273.48 * 1 2 S *-1.4622D-04 277.00 * 1 2 S *-3.2449D-04 280.52 * 1 2 S *-1.0214D-04 284.04 * 1 2 S *-1.7202D-04 287.56 * 1 2 S *-6.6572D-05 291.08 * 1 + 2 S+ + + + + + + + * 4.9385D-04 294.60 * 1 2 S *-4.6223D-05 298.12 * 1 2 S * 4.3742D-04 301.64 * 1 2 S *-9.4930D-05 305.16 * 1 2 S * 1.0988D-04 308.68 * 1 2 S *-2.1527D-04 312.20 * 1 2 S * 5.6583D-04 315.72 * 1 2 S * 2.5206D-05 319.24 * 1 2 S * 2.4611D-04 322.76 * * S *-2.1381D-04 326.28 ** S + + + + + + + + + *-8.9150D-05 329.80 **S *-3.7062D-05 333.32 *S *-7.8906D-05 336.84 * *-1.4173D-05 340.36 * * 5.5100D-05 343.88 * *-3.2892D-04 347.40 * * 9.5075D-06 350.92 * * 6.6148D-05 354.44 * *-6.0226D-05 357.96 * * 1.9712D-04 361.48 * + + + + + + + + + * 4.1141D-04 365.00 * * 2.6421D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 2.5673D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 273.480 0.000 0.000 0.118 0.000 37.349 60.655 1.879 0.000 277.000 0.000 0.000 0.100 0.000 31.529 66.313 2.058 0.000 280.520 0.000 0.000 0.090 0.000 28.732 69.017 2.161 0.000 284.040 0.000 0.000 0.085 0.000 27.396 70.307 2.211 0.000 287.560 0.000 0.000 0.082 0.000 26.701 70.985 2.232 0.000 291.080 0.000 0.000 0.081 0.000 26.222 71.432 2.265 0.000 294.600 0.000 0.000 0.079 0.000 25.908 71.717 2.296 0.000 298.120 0.000 0.000 0.079 0.000 25.697 71.898 2.327 0.000 301.640 0.000 0.000 0.079 0.000 25.688 71.877 2.356 0.000 305.160 0.000 0.000 0.080 0.000 25.890 71.657 2.373 0.000 308.680 0.000 0.000 0.083 0.000 26.650 70.886 2.381 0.000 312.200 0.000 0.000 0.089 0.000 28.257 69.294 2.361 0.000 315.720 0.000 0.000 0.101 0.000 31.252 66.328 2.318 0.000 319.240 0.000 0.000 0.121 0.000 36.958 60.664 2.258 0.000 322.760 0.000 0.000 0.149 0.000 44.401 53.341 2.109 0.000 326.280 0.000 0.000 0.174 0.000 51.148 46.612 2.066 0.000 329.800 0.000 0.000 0.190 0.000 55.489 42.009 2.312 0.000 333.320 0.000 0.000 0.197 0.000 57.164 39.665 2.974 0.000 336.840 0.000 0.000 0.192 0.000 55.966 39.710 4.131 0.000 340.360 0.000 0.000 0.178 0.000 51.716 42.290 5.816 0.000 343.880 0.000 0.000 0.172 0.000 43.861 48.191 7.776 0.000 347.400 0.000 0.000 0.147 0.000 35.987 55.210 8.655 0.000 350.920 0.000 0.000 0.154 0.000 31.429 58.859 9.557 0.000 354.440 0.000 0.000 0.139 0.000 28.776 64.943 6.142 0.000 357.960 0.000 0.000 0.151 0.000 33.294 60.857 5.698 0.000 361.480 0.000 0.000 0.179 0.000 27.610 67.998 4.212 0.000 365.000 0.000 0.000 0.148 0.000 28.854 67.749 3.249 0.000 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 273.48 * * S * 1.9347D-04 277.00 * 12 S * 3.0328D-04 280.52 * 1 2 S * 2.9980D-04 284.04 * 1 2 ET * 3.7523D-04 287.56 * 1 2 S *-2.2723D-04 291.08 * 1 +2 S+ + + + + + + + * 4.3522D-04 294.60 * 1 2 S * 3.7300D-04 298.12 * 1 2 S * 1.9262D-04 301.64 * 1 2 S * 3.0950D-04 305.16 * 1 2 S * 3.7070D-04 308.68 * 1 2 S * 3.8153D-04 312.20 * 1 2 S * 2.4537D-04 315.72 * 12 S *-1.6978D-04 319.24 * * S * 4.8795D-04 322.76 * 21 S * 2.7906D-06 326.28 *21 S + + + + + + + + + *-3.6117D-05 329.80 *1S * 3.9409D-04 333.32 *S *-2.5590D-04 336.84 *S * 2.6103D-04 340.36 * * 7.7366D-05 343.88 * *-4.2802D-05 347.40 * * 3.9522D-05 350.92 * *-6.8161D-05 354.44 * * 2.7158D-04 357.96 * * 1.1813D-05 361.48 * + + + + + + + + + *-3.2816D-04 365.00 * *-1.4477D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 2.9415D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 273.480 0.000 0.000 0.299 0.000 52.205 46.699 0.797 0.000 277.000 0.000 0.000 0.263 0.000 45.787 53.043 0.907 0.000 280.520 0.000 0.000 0.243 0.000 42.524 56.263 0.971 0.000 284.040 0.000 0.000 0.232 0.000 40.922 57.844 1.002 0.000 287.560 0.000 0.000 0.225 0.000 40.076 58.684 1.016 0.000 291.080 0.000 0.000 0.221 0.000 39.491 59.254 1.035 0.000 294.600 0.000 0.000 0.217 0.000 39.106 59.626 1.051 0.000 298.120 0.000 0.000 0.216 0.000 38.848 59.869 1.067 0.000 301.640 0.000 0.000 0.216 0.000 38.842 59.862 1.081 0.000 305.160 0.000 0.000 0.220 0.000 39.094 59.599 1.087 0.000 308.680 0.000 0.000 0.227 0.000 40.034 58.653 1.085 0.000 312.200 0.000 0.000 0.241 0.000 41.985 56.711 1.064 0.000 315.720 0.000 0.000 0.267 0.000 45.509 53.200 1.024 0.000 319.240 0.000 0.000 0.307 0.000 51.852 46.880 0.961 0.000 322.760 0.000 0.000 0.362 0.000 59.445 39.336 0.856 0.000 326.280 0.000 0.000 0.406 0.000 65.772 33.015 0.806 0.000 329.800 0.000 0.000 0.432 0.000 69.645 29.042 0.880 0.000 333.320 0.000 0.000 0.445 0.000 71.213 27.218 1.124 0.000 336.840 0.000 0.000 0.438 0.000 70.451 27.533 1.578 0.000 340.360 0.000 0.000 0.419 0.000 67.079 30.213 2.289 0.000 343.880 0.000 0.000 0.427 0.000 60.021 36.324 3.228 0.000 347.400 0.000 0.000 0.386 0.000 51.937 43.887 3.790 0.000 350.920 0.000 0.000 0.418 0.000 46.889 48.367 4.326 0.000 354.440 0.000 0.000 0.378 0.000 43.166 53.660 2.795 0.000 357.960 0.000 0.000 0.398 0.000 48.380 48.709 2.512 0.000 361.480 0.000 0.000 0.488 0.000 41.415 56.180 1.917 0.000 365.000 0.000 0.000 0.400 0.000 42.794 55.345 1.462 0.000 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 273.48 * 21 S * 4.0779D-04 277.00 * * S * 4.1225D-04 280.52 * 12 S * 2.6858D-04 284.04 * 1 2 S * 1.0395D-04 287.56 * 1 2 S * 5.2396D-04 291.08 * 1 + S+ + + + + + + + *-1.7343D-04 294.60 * 1 2 S * 2.6977D-04 298.12 * 1 2 S * 5.1446D-04 301.64 * 1 2 S * 4.6945D-04 305.16 * 1 2 S * 1.0822D-04 308.68 * 1 2 S * 2.4087D-04 312.20 * 12 S * 4.2913D-04 315.72 * * S * 4.0550D-04 319.24 * 21 S * 1.7522D-04 322.76 *2 1 S * 3.6525D-04 326.28 *21 S + + + + + + + + + *-1.7685D-04 329.80 * 1S * 2.6796D-04 333.32 **E *-1.7150D-04 336.84 *S *-1.1615D-04 340.36 * *-2.9809D-04 343.88 * * 4.0419D-04 347.40 * * 6.3503D-05 350.92 * *-1.9088D-04 354.44 * *-1.6280D-04 357.96 * * 2.2039D-05 361.48 * + + + + + + + + + *-1.5490D-04 365.00 * * 9.1040D-06 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 3.1990D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 273.480 0.000 0.000 0.395 0.000 56.939 42.073 0.593 0.000 277.000 0.000 0.000 0.352 0.000 50.572 48.393 0.683 0.000 280.520 0.000 0.000 0.327 0.000 47.272 51.665 0.736 0.000 284.040 0.000 0.000 0.313 0.000 45.637 53.287 0.763 0.000 287.560 0.000 0.000 0.304 0.000 44.769 54.152 0.775 0.000 291.080 0.000 0.000 0.299 0.000 44.168 54.743 0.790 0.000 294.600 0.000 0.000 0.294 0.000 43.772 55.130 0.803 0.000 298.120 0.000 0.000 0.293 0.000 43.507 55.385 0.815 0.000 301.640 0.000 0.000 0.293 0.000 43.501 55.380 0.826 0.000 305.160 0.000 0.000 0.297 0.000 43.762 55.110 0.830 0.000 308.680 0.000 0.000 0.308 0.000 44.731 54.134 0.827 0.000 312.200 0.000 0.000 0.324 0.000 46.729 52.139 0.808 0.000 315.720 0.000 0.000 0.357 0.000 50.299 48.571 0.772 0.000 319.240 0.000 0.000 0.406 0.000 56.605 42.274 0.716 0.000 322.760 0.000 0.000 0.472 0.000 63.946 34.953 0.629 0.000 326.280 0.000 0.000 0.523 0.000 69.906 28.986 0.585 0.000 329.800 0.000 0.000 0.552 0.000 73.497 25.317 0.634 0.000 333.320 0.000 0.000 0.567 0.000 74.960 23.666 0.807 0.000 336.840 0.000 0.000 0.560 0.000 74.314 23.991 1.136 0.000 340.360 0.000 0.000 0.539 0.000 71.281 26.521 1.660 0.000 343.880 0.000 0.000 0.558 0.000 64.716 32.352 2.375 0.000 347.400 0.000 0.000 0.513 0.000 56.921 39.732 2.834 0.000 350.920 0.000 0.000 0.560 0.000 51.926 44.245 3.269 0.000 354.440 0.000 0.000 0.509 0.000 48.039 49.329 2.123 0.000 357.960 0.000 0.000 0.531 0.000 53.275 44.306 1.888 0.000 361.480 0.000 0.000 0.658 0.000 46.160 51.724 1.458 0.000 365.000 0.000 0.000 0.537 0.000 47.553 50.801 1.108 0.000 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 273.48 * 2 1 S * 2.3834D-04 277.00 * 2 1 S * 1.8796D-04 280.52 * 2 1 S * 3.7439D-04 284.04 * 2 1 S * 4.0464D-04 287.56 * 2 1 S * 3.2714D-04 291.08 * 2 + 1 S+ + + + + + + + * 4.2373D-04 294.60 * 2 1 S * 3.4563D-04 298.12 * 2 1 S * 3.6291D-04 301.64 * 2 1 S * 3.2551D-04 305.16 * 2 1 S * 4.2927D-04 308.68 * 2 1 ET * 5.5211D-04 312.20 * 2 1 S * 3.4269D-04 315.72 * 2 1 S *-3.9726D-06 319.24 * 2 1 S * 4.7578D-04 322.76 *2 1S * 1.4474D-04 326.28 * *T + + + + + + + + + * 5.4206D-04 329.80 * S *-4.2989D-04 333.32 * S * 6.6339D-05 336.84 *S * 8.3053D-05 340.36 * * 3.5994D-04 343.88 * *-7.7125D-05 347.40 * *-1.2118D-04 350.92 * * 1.5617D-04 354.44 * *-2.8785D-05 357.96 * * 3.0403D-04 361.48 * + + + + + + + + + *-1.0950D-04 365.00 * *-1.9505D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 3.4271D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 273.480 0.000 0.000 1.080 0.000 73.257 25.494 0.169 0.000 277.000 0.000 0.000 1.005 0.000 68.099 30.692 0.204 0.000 280.520 0.000 0.000 0.957 0.000 65.237 33.581 0.225 0.000 284.040 0.000 0.000 0.928 0.000 63.768 35.068 0.236 0.000 287.560 0.000 0.000 0.908 0.000 62.975 35.876 0.242 0.000 291.080 0.000 0.000 0.896 0.000 62.419 36.437 0.248 0.000 294.600 0.000 0.000 0.886 0.000 62.053 36.809 0.252 0.000 298.120 0.000 0.000 0.883 0.000 61.804 37.056 0.257 0.000 301.640 0.000 0.000 0.883 0.000 61.801 37.055 0.260 0.000 305.160 0.000 0.000 0.895 0.000 62.045 36.799 0.261 0.000 308.680 0.000 0.000 0.919 0.000 62.945 35.877 0.258 0.000 312.200 0.000 0.000 0.954 0.000 64.764 34.033 0.248 0.000 315.720 0.000 0.000 1.024 0.000 67.875 30.869 0.231 0.000 319.240 0.000 0.000 1.111 0.000 73.005 25.679 0.205 0.000 322.760 0.000 0.000 1.229 0.000 78.414 20.186 0.171 0.000 326.280 0.000 0.000 1.309 0.000 82.439 16.099 0.153 0.000 329.800 0.000 0.000 1.352 0.000 84.739 13.747 0.162 0.000 333.320 0.000 0.000 1.376 0.000 85.679 12.740 0.205 0.000 336.840 0.000 0.000 1.365 0.000 85.366 12.980 0.289 0.000 340.360 0.000 0.000 1.342 0.000 83.580 14.646 0.432 0.000 343.880 0.000 0.000 1.450 0.000 79.247 18.658 0.645 0.000 347.400 0.000 0.000 1.407 0.000 73.588 24.192 0.813 0.000 350.920 0.000 0.000 1.592 0.000 69.533 27.904 0.971 0.000 354.440 0.000 0.000 1.484 0.000 65.966 31.903 0.647 0.000 357.960 0.000 0.000 1.490 0.000 70.387 27.570 0.553 0.000 361.480 0.000 0.000 1.935 0.000 63.896 33.721 0.448 0.000 365.000 0.000 0.000 1.566 0.000 65.260 32.836 0.337 0.000 1 COMPARISON SPECTRA NUMBER 13 RESIDUAL 273.48 * 2 1 S *-2.3707D-04 277.00 * 2 1 S * 2.9584D-05 280.52 * 2 1 S *-1.8120D-04 284.04 * 2 1 S * 3.2478D-05 287.56 * 2 1 S *-9.8283D-05 291.08 * 2 + 1 S+ + + + + + + + *-1.1967D-04 294.60 * 2 1 S *-7.5982D-05 298.12 * 2 1 S * 2.4443D-04 301.64 * 2 1 ET * 5.8484D-04 305.16 * 2 1 S * 1.5673D-04 308.68 * 2 1 ET * 1.1903D-04 312.20 * 2 1 S *-1.3606D-04 315.72 * 2 1 S * 4.4842D-04 319.24 *2 1 S *-5.3011D-05 322.76 *2 1S *-2.2533D-04 326.28 * 1S + + + + + + + + + *-4.6010D-04 329.80 * S *-2.9212D-04 333.32 * S * 1.1117D-04 336.84 *S *-2.6520D-04 340.36 * *-3.7295D-04 343.88 * *-2.5332D-04 347.40 * * 3.0795D-05 350.92 * *-8.0830D-05 354.44 * *-1.4394D-04 357.96 * *-5.3996D-05 361.48 * + + + + + + + + + *-7.4420D-05 365.00 * * 3.3767D-06 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 13 = 2.5144D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 273.480 0.000 0.000 1.331 0.000 76.184 22.359 0.125 0.000 277.000 0.000 0.000 1.251 0.000 71.443 27.154 0.152 0.000 280.520 0.000 0.000 1.197 0.000 68.778 29.857 0.169 0.000 284.040 0.000 0.000 1.163 0.000 67.401 31.259 0.178 0.000 287.560 0.000 0.000 1.139 0.000 66.655 32.024 0.182 0.000 291.080 0.000 0.000 1.126 0.000 66.132 32.556 0.187 0.000 294.600 0.000 0.000 1.114 0.000 65.786 32.910 0.190 0.000 298.120 0.000 0.000 1.110 0.000 65.551 33.145 0.194 0.000 301.640 0.000 0.000 1.111 0.000 65.548 33.144 0.196 0.000 305.160 0.000 0.000 1.126 0.000 65.777 32.901 0.197 0.000 308.680 0.000 0.000 1.154 0.000 66.626 32.026 0.194 0.000 312.200 0.000 0.000 1.194 0.000 68.335 30.284 0.186 0.000 315.720 0.000 0.000 1.275 0.000 71.232 27.321 0.173 0.000 319.240 0.000 0.000 1.371 0.000 75.949 22.529 0.152 0.000 322.760 0.000 0.000 1.502 0.000 80.825 17.547 0.125 0.000 326.280 0.000 0.000 1.589 0.000 84.400 13.900 0.111 0.000 329.800 0.000 0.000 1.635 0.000 86.423 11.824 0.118 0.000 333.320 0.000 0.000 1.662 0.000 87.249 10.941 0.148 0.000 336.840 0.000 0.000 1.649 0.000 86.987 11.154 0.210 0.000 340.360 0.000 0.000 1.627 0.000 85.434 12.625 0.314 0.000 343.880 0.000 0.000 1.770 0.000 81.563 16.195 0.472 0.000 347.400 0.000 0.000 1.733 0.000 76.466 21.200 0.601 0.000 350.920 0.000 0.000 1.974 0.000 72.700 24.604 0.722 0.000 354.440 0.000 0.000 1.851 0.000 69.372 28.294 0.484 0.000 357.960 0.000 0.000 1.844 0.000 73.475 24.271 0.411 0.000 361.480 0.000 0.000 2.417 0.000 67.296 29.951 0.335 0.000 365.000 0.000 0.000 1.954 0.000 68.660 29.134 0.252 0.000 1 COMPARISON SPECTRA NUMBER 14 RESIDUAL 273.48 *2 1 S * 4.0279D-04 277.00 *2 1 S * 4.3110D-04 280.52 *2 1 S * 1.8442D-04 284.04 * 2 1 S * 1.6331D-04 287.56 * 2 1 S * 2.2515D-04 291.08 * 2 + 1 S+ + + + + + + + * 3.0228D-04 294.60 * 2 1 S * 6.9233D-05 298.12 * 2 1 S *-2.9152D-04 301.64 * 2 1 S *-1.2782D-04 305.16 * 2 1 S *-1.7982D-04 308.68 * 2 1 TE *-2.2316D-04 312.20 * 2 1 S * 1.7414D-04 315.72 *2 1 S * 4.4289D-05 319.24 * 1S * 1.5443D-04 322.76 * 1S *-2.6569D-04 326.28 * S + + + + + + + + + * 5.8855D-05 329.80 * 1S * 3.2554D-04 333.32 * S *-1.8051D-04 336.84 *S * 1.0997D-04 340.36 *S *-4.0635D-05 343.88 * * 9.8971D-05 347.40 * * 8.2704D-05 350.92 * * 1.8360D-04 354.44 * * 2.1937D-04 357.96 * *-2.4719D-04 361.48 * + + + + + + + + + * 9.8822D-05 365.00 * * 3.2383D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 14 = 2.3736D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 273.480 0.000 0.000 3.680 0.000 85.991 10.305 0.024 0.000 277.000 0.000 0.000 3.578 0.000 83.443 12.950 0.030 0.000 280.520 0.000 0.000 3.492 0.000 81.949 14.526 0.034 0.000 284.040 0.000 0.000 3.430 0.000 81.165 15.370 0.036 0.000 287.560 0.000 0.000 3.380 0.000 80.744 15.840 0.037 0.000 291.080 0.000 0.000 3.354 0.000 80.439 16.169 0.038 0.000 294.600 0.000 0.000 3.329 0.000 80.242 16.391 0.039 0.000 298.120 0.000 0.000 3.322 0.000 80.100 16.538 0.039 0.000 301.640 0.000 0.000 3.325 0.000 80.097 16.537 0.040 0.000 305.160 0.000 0.000 3.362 0.000 80.215 16.383 0.040 0.000 308.680 0.000 0.000 3.422 0.000 80.700 15.839 0.039 0.000 312.200 0.000 0.000 3.496 0.000 81.685 14.781 0.037 0.000 315.720 0.000 0.000 3.649 0.000 83.275 13.042 0.034 0.000 319.240 0.000 0.000 3.793 0.000 85.788 10.391 0.029 0.000 322.760 0.000 0.000 4.012 0.000 88.150 7.814 0.023 0.000 326.280 0.000 0.000 4.141 0.000 89.800 6.039 0.020 0.000 329.800 0.000 0.000 4.202 0.000 90.710 5.068 0.021 0.000 333.320 0.000 0.000 4.248 0.000 91.063 4.663 0.026 0.000 336.840 0.000 0.000 4.223 0.000 90.977 4.763 0.037 0.000 340.360 0.000 0.000 4.210 0.000 90.286 5.448 0.055 0.000 343.880 0.000 0.000 4.681 0.000 88.092 7.142 0.085 0.000 347.400 0.000 0.000 4.745 0.000 85.468 9.675 0.112 0.000 350.920 0.000 0.000 5.513 0.000 82.895 11.455 0.137 0.000 354.440 0.000 0.000 5.299 0.000 81.100 13.506 0.094 0.000 357.960 0.000 0.000 5.134 0.000 83.523 11.265 0.078 0.000 361.480 0.000 0.000 6.923 0.000 78.708 14.304 0.065 0.000 365.000 0.000 0.000 5.604 0.000 80.414 13.933 0.049 0.000 1 COMPARISON SPECTRA NUMBER 15 RESIDUAL 273.48 * 1S *-5.6152D-06 277.00 *2 1S *-1.5904D-04 280.52 *2 1 S *-2.0879D-05 284.04 *2 1 S *-2.8886D-04 287.56 *2 1 S * 6.8536D-05 291.08 *L2 + 1 S+ + + + + + + + *-1.0670D-04 294.60 *L2 1 S *-1.6373D-04 298.12 *L2 1 S *-2.9486D-04 301.64 *L2 1 S *-2.4268D-04 305.16 *L2 1 S *-8.4933D-05 308.68 *2 1 TE *-2.8603D-04 312.20 *2 1 S *-3.3715D-04 315.72 *2 1S *-1.0506D-04 319.24 * 1S *-5.7105D-04 322.76 * 1S *-2.5578D-05 326.28 * 1S + + + + + + + + + * 1.1983D-04 329.80 * S *-8.1272D-05 333.32 * 1S *-6.6472D-05 336.84 *S *-2.8813D-04 340.36 *S * 3.0389D-04 343.88 * * 1.7900D-05 347.40 * *-1.0230D-04 350.92 * *-1.8618D-04 354.44 * * 3.4464D-06 357.96 * *-1.3275D-05 361.48 * + + + + + + + + + * 2.1988D-04 365.00 * * 1.7489D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 15 = 2.2199D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 273.480 0.000 0.000 5.768 0.000 87.426 6.796 0.010 0.000 277.000 0.000 0.000 5.664 0.000 85.696 8.627 0.013 0.000 280.520 0.000 0.000 5.564 0.000 84.685 9.737 0.015 0.000 284.040 0.000 0.000 5.483 0.000 84.163 10.338 0.016 0.000 287.560 0.000 0.000 5.414 0.000 83.894 10.675 0.016 0.000 291.080 0.000 0.000 5.380 0.000 83.692 10.912 0.017 0.000 294.600 0.000 0.000 5.344 0.000 83.567 11.072 0.017 0.000 298.120 0.000 0.000 5.337 0.000 83.467 11.178 0.017 0.000 301.640 0.000 0.000 5.342 0.000 83.463 11.178 0.018 0.000 305.160 0.000 0.000 5.397 0.000 83.521 11.064 0.018 0.000 308.680 0.000 0.000 5.480 0.000 83.830 10.672 0.017 0.000 312.200 0.000 0.000 5.575 0.000 84.492 9.917 0.016 0.000 315.720 0.000 0.000 5.778 0.000 85.520 8.687 0.015 0.000 319.240 0.000 0.000 5.943 0.000 87.195 6.850 0.012 0.000 322.760 0.000 0.000 6.222 0.000 88.669 5.098 0.010 0.000 326.280 0.000 0.000 6.377 0.000 89.702 3.913 0.008 0.000 329.800 0.000 0.000 6.447 0.000 90.273 3.271 0.009 0.000 333.320 0.000 0.000 6.507 0.000 90.477 3.005 0.011 0.000 336.840 0.000 0.000 6.473 0.000 90.440 3.071 0.015 0.000 340.360 0.000 0.000 6.469 0.000 89.986 3.522 0.023 0.000 343.880 0.000 0.000 7.218 0.000 88.113 4.634 0.036 0.000 347.400 0.000 0.000 7.381 0.000 86.239 6.332 0.048 0.000 350.920 0.000 0.000 8.595 0.000 83.832 7.514 0.058 0.000 354.440 0.000 0.000 8.330 0.000 82.696 8.933 0.040 0.000 357.960 0.000 0.000 8.013 0.000 84.556 7.398 0.033 0.000 361.480 0.000 0.000 10.815 0.000 79.756 9.401 0.028 0.000 365.000 0.000 0.000 8.806 0.000 81.962 9.211 0.021 0.000 1 COMPARISON SPECTRA NUMBER 16 RESIDUAL 273.48 *L 1 S *-1.4050D-04 277.00 *L 1TE *-5.1092D-04 280.52 *L 1 S *-3.5725D-04 284.04 ** 1 S *-2.6720D-04 287.56 ** 1 S *-7.1770D-04 291.08 ** + 1 S+ + + + + + + + *-5.6805D-04 294.60 ** 1 S *-3.2944D-04 298.12 ** 1 S *-1.6442D-04 301.64 ** 1 S *-4.7472D-04 305.16 ** 1 S *-3.9850D-04 308.68 ** 1 S *-3.6321D-05 312.20 *L 1 S *-5.6356D-04 315.72 *L 1S *-2.2091D-04 319.24 * 1S *-5.4447D-04 322.76 * 1S *-9.7852D-05 326.28 * 1S + + + + + + + + + *-3.9124D-04 329.80 * S *-1.8218D-04 333.32 * 1S * 1.4082D-05 336.84 *S * 2.3606D-04 340.36 *S *-3.0719D-04 343.88 * *-3.2707D-04 347.40 * *-1.1529D-04 350.92 * *-2.3549D-04 354.44 * *-2.7213D-04 357.96 * *-3.0369D-04 361.48 * + + + + + + + + + *-3.1099D-05 365.00 * *-1.0734D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 16 = 3.7312D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 273.480 0.000 0.000 8.579 0.000 86.902 4.515 0.004 0.000 277.000 0.000 0.000 8.480 0.000 85.745 5.769 0.006 0.000 280.520 0.000 0.000 8.364 0.000 85.091 6.538 0.007 0.000 284.040 0.000 0.000 8.263 0.000 84.771 6.959 0.007 0.000 287.560 0.000 0.000 8.172 0.000 84.624 7.197 0.007 0.000 291.080 0.000 0.000 8.127 0.000 84.502 7.364 0.007 0.000 294.600 0.000 0.000 8.079 0.000 84.436 7.477 0.008 0.000 298.120 0.000 0.000 8.072 0.000 84.369 7.551 0.008 0.000 301.640 0.000 0.000 8.079 0.000 84.363 7.551 0.008 0.000 305.160 0.000 0.000 8.157 0.000 84.366 7.470 0.008 0.000 308.680 0.000 0.000 8.268 0.000 84.532 7.192 0.008 0.000 312.200 0.000 0.000 8.386 0.000 84.943 6.664 0.007 0.000 315.720 0.000 0.000 8.647 0.000 85.539 5.807 0.006 0.000 319.240 0.000 0.000 8.833 0.000 86.614 4.548 0.005 0.000 322.760 0.000 0.000 9.182 0.000 87.453 3.361 0.004 0.000 326.280 0.000 0.000 9.368 0.000 88.062 2.567 0.004 0.000 329.800 0.000 0.000 9.447 0.000 88.408 2.141 0.004 0.000 333.320 0.000 0.000 9.524 0.000 88.507 1.965 0.005 0.000 336.840 0.000 0.000 9.478 0.000 88.507 2.009 0.007 0.000 340.360 0.000 0.000 9.487 0.000 88.196 2.307 0.010 0.000 343.880 0.000 0.000 10.585 0.000 86.364 3.035 0.016 0.000 347.400 0.000 0.000 10.877 0.000 84.934 4.168 0.021 0.000 350.920 0.000 0.000 12.640 0.000 82.398 4.936 0.026 0.000 354.440 0.000 0.000 12.323 0.000 81.757 5.902 0.018 0.000 357.960 0.000 0.000 11.812 0.000 83.303 4.871 0.015 0.000 361.480 0.000 0.000 15.829 0.000 78.013 6.146 0.012 0.000 365.000 0.000 0.000 13.007 0.000 80.907 6.077 0.009 0.000 1 COMPARISON SPECTRA NUMBER 17 RESIDUAL 273.48 * L 1 S *-5.5472D-04 277.00 * L 1 S *-3.7898D-04 280.52 * L 1 S *-3.1042D-04 284.04 * L 1 S *-1.3281D-04 287.56 * L 1 S * 1.1572D-04 291.08 * L + 1 S+ + + + + + + + * 5.5659D-05 294.60 * L 1 S *-1.8917D-04 298.12 * L 1 S *-4.0148D-04 301.64 * L 1 S *-1.3504D-04 305.16 * L 1 S *-1.2899D-04 308.68 * L 1 S *-2.6048D-04 312.20 * L 1 S *-1.1715D-04 315.72 * L 1 S *-3.5878D-04 319.24 * L 1 S * 2.8015D-04 322.76 * L 1 S * 3.1146D-04 326.28 * L 1 S + + + + + + + + + * 6.2938D-05 329.80 *L 1 S * 2.4749D-04 333.32 *L1S * 2.8007D-04 336.84 *1S * 1.0196D-04 340.36 *S * 2.1791D-04 343.88 * * 3.7392D-04 347.40 * * 1.1803D-04 350.92 * * 3.9847D-04 354.44 * * 4.6035D-04 357.96 * * 4.2663D-04 361.48 * + + + + + + + + + *-1.5520D-04 365.00 * *-3.6719D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 17 = 3.1391D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 273.480 0.000 0.000 31.351 0.000 67.895 0.754 0.000 0.000 277.000 0.000 0.000 31.320 0.000 67.706 0.974 0.000 0.000 280.520 0.000 0.000 31.146 0.000 67.741 1.113 0.000 0.000 284.040 0.000 0.000 30.943 0.000 67.866 1.191 0.000 0.000 287.560 0.000 0.000 30.729 0.000 68.034 1.237 0.000 0.000 291.080 0.000 0.000 30.633 0.000 68.098 1.269 0.000 0.000 294.600 0.000 0.000 30.519 0.000 68.190 1.291 0.000 0.000 298.120 0.000 0.000 30.513 0.000 68.182 1.305 0.000 0.000 301.640 0.000 0.000 30.531 0.000 68.164 1.304 0.000 0.000 305.160 0.000 0.000 30.739 0.000 67.974 1.287 0.000 0.000 308.680 0.000 0.000 31.002 0.000 67.765 1.233 0.000 0.000 312.200 0.000 0.000 31.231 0.000 67.634 1.134 0.000 0.000 315.720 0.000 0.000 31.790 0.000 67.234 0.976 0.000 0.000 319.240 0.000 0.000 32.051 0.000 67.195 0.754 0.000 0.000 322.760 0.000 0.000 32.756 0.000 66.696 0.548 0.000 0.000 326.280 0.000 0.000 33.087 0.000 66.499 0.414 0.000 0.000 329.800 0.000 0.000 33.211 0.000 66.445 0.344 0.000 0.000 333.320 0.000 0.000 33.376 0.000 66.310 0.315 0.000 0.000 336.840 0.000 0.000 33.265 0.000 66.413 0.322 0.000 0.000 340.360 0.000 0.000 33.348 0.000 66.281 0.371 0.000 0.000 343.880 0.000 0.000 36.266 0.000 63.259 0.475 0.001 0.000 347.400 0.000 0.000 37.217 0.000 62.130 0.652 0.001 0.000 350.920 0.000 0.000 41.467 0.000 57.792 0.740 0.001 0.000 354.440 0.000 0.000 40.977 0.000 58.125 0.897 0.001 0.000 357.960 0.000 0.000 39.579 0.000 59.675 0.746 0.000 0.000 361.480 0.000 0.000 48.275 0.000 50.868 0.857 0.000 0.000 365.000 0.000 0.000 42.530 0.000 56.561 0.908 0.000 0.000 1 COMPARISON SPECTRA NUMBER 18 RESIDUAL 273.48 * L 1 S *-4.2814D-04 277.00 * L 1 S * 1.6801D-04 280.52 * L 1 S *-5.8293D-05 284.04 * L 1 S *-4.7017D-05 287.56 * L 1 S * 1.5755D-04 291.08 * L +1 S+ + + + + + + + *-1.5609D-04 294.60 * L 1 S * 4.9614D-05 298.12 * L 1 S * 2.6977D-04 301.64 * L 1 S *-4.1200D-05 305.16 * L 1 S * 2.2284D-04 308.68 * L 1 S * 9.2295D-05 312.20 * L 1 S * 7.1278D-04 315.72 * L 1 S * 3.2087D-04 319.24 * L1 S * 7.2659D-04 322.76 * L1 S * 3.1030D-04 326.28 * * S + + + + + + + + + * 6.3328D-04 329.80 * * S * 2.1241D-04 333.32 ** S * 4.7567D-05 336.84 *1S * 1.2795D-04 340.36 *S * 9.8845D-05 343.88 * * 3.3196D-04 347.40 * * 2.0094D-04 350.92 * * 1.8418D-04 354.44 * *-8.8046D-05 357.96 * * 3.2335D-04 361.48 * + + + + + + + + + * 1.7094D-04 365.00 * * 3.2789D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 18 = 3.3263D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 273.480 0.000 0.000 41.523 0.000 58.060 0.416 0.000 0.000 277.000 0.000 0.000 41.516 0.000 57.946 0.538 0.000 0.000 280.520 0.000 0.000 41.336 0.000 58.048 0.616 0.000 0.000 284.040 0.000 0.000 41.116 0.000 58.224 0.660 0.000 0.000 287.560 0.000 0.000 40.878 0.000 58.436 0.686 0.000 0.000 291.080 0.000 0.000 40.774 0.000 58.522 0.704 0.000 0.000 294.600 0.000 0.000 40.646 0.000 58.637 0.717 0.000 0.000 298.120 0.000 0.000 40.641 0.000 58.634 0.724 0.000 0.000 301.640 0.000 0.000 40.662 0.000 58.614 0.724 0.000 0.000 305.160 0.000 0.000 40.896 0.000 58.390 0.714 0.000 0.000 308.680 0.000 0.000 41.189 0.000 58.128 0.683 0.000 0.000 312.200 0.000 0.000 41.436 0.000 57.937 0.627 0.000 0.000 315.720 0.000 0.000 42.047 0.000 57.415 0.538 0.000 0.000 319.240 0.000 0.000 42.311 0.000 57.274 0.415 0.000 0.000 322.760 0.000 0.000 43.073 0.000 56.626 0.300 0.000 0.000 326.280 0.000 0.000 43.424 0.000 56.349 0.227 0.000 0.000 329.800 0.000 0.000 43.553 0.000 56.259 0.188 0.000 0.000 333.320 0.000 0.000 43.731 0.000 56.097 0.172 0.000 0.000 336.840 0.000 0.000 43.609 0.000 56.214 0.176 0.000 0.000 340.360 0.000 0.000 43.708 0.000 56.089 0.203 0.000 0.000 343.880 0.000 0.000 46.911 0.000 52.832 0.256 0.000 0.000 347.400 0.000 0.000 47.958 0.000 51.692 0.350 0.000 0.000 350.920 0.000 0.000 52.430 0.000 47.179 0.390 0.000 0.000 354.440 0.000 0.000 51.949 0.000 47.577 0.474 0.000 0.000 357.960 0.000 0.000 50.471 0.000 49.133 0.397 0.000 0.000 361.480 0.000 0.000 59.251 0.000 40.311 0.438 0.000 0.000 365.000 0.000 0.000 53.546 0.000 45.978 0.477 0.000 0.000 1 COMPARISON SPECTRA NUMBER 19 RESIDUAL 273.48 * 1 L S * 4.0319D-04 277.00 * 1L S * 2.3314D-04 280.52 * 1L S * 2.4527D-04 284.04 * 1L S * 1.1921D-04 287.56 * 1L S *-1.2721D-04 291.08 * 1 + S+ + + + + + + + * 6.2676D-06 294.60 * 1 L S * 2.7827D-04 298.12 * 1 L S * 1.6205D-04 301.64 * 1 L S *-7.1366D-05 305.16 * 1 L S * 1.2095D-04 308.68 * 1 L S * 4.8318D-04 312.20 * 1 L S * 2.5235D-04 315.72 * 1 L S * 5.6524D-05 319.24 * 1L S * 5.5501D-05 322.76 * 1L S *-4.3585D-05 326.28 * 1L S + + + + + + + + + * 1.6850D-04 329.80 * 1L S * 1.9272D-04 333.32 *1LS * 4.4554D-04 336.84 *LS *-5.7640D-05 340.36 *S * 3.9238D-04 343.88 * *-7.5030D-05 347.40 * * 9.7533D-05 350.92 * *-5.3086D-05 354.44 * *-1.2749D-04 357.96 * *-1.3801D-04 361.48 * + + + + + + + + + * 1.0670D-04 365.00 * * 4.0551D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 19 = 2.4554D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 273.480 0.000 0.000 55.426 0.000 44.392 0.182 0.000 0.000 277.000 0.000 0.000 55.441 0.000 44.323 0.236 0.000 0.000 280.520 0.000 0.000 55.271 0.000 44.459 0.270 0.000 0.000 284.040 0.000 0.000 55.054 0.000 44.656 0.290 0.000 0.000 287.560 0.000 0.000 54.815 0.000 44.883 0.302 0.000 0.000 291.080 0.000 0.000 54.711 0.000 44.979 0.310 0.000 0.000 294.600 0.000 0.000 54.582 0.000 45.102 0.316 0.000 0.000 298.120 0.000 0.000 54.578 0.000 45.103 0.319 0.000 0.000 301.640 0.000 0.000 54.599 0.000 45.082 0.319 0.000 0.000 305.160 0.000 0.000 54.838 0.000 44.848 0.314 0.000 0.000 308.680 0.000 0.000 55.133 0.000 44.567 0.300 0.000 0.000 312.200 0.000 0.000 55.375 0.000 44.350 0.275 0.000 0.000 315.720 0.000 0.000 55.980 0.000 43.785 0.235 0.000 0.000 319.240 0.000 0.000 56.225 0.000 43.594 0.181 0.000 0.000 322.760 0.000 0.000 56.970 0.000 42.900 0.130 0.000 0.000 326.280 0.000 0.000 57.306 0.000 42.595 0.098 0.000 0.000 329.800 0.000 0.000 57.427 0.000 42.491 0.081 0.000 0.000 333.320 0.000 0.000 57.602 0.000 42.324 0.074 0.000 0.000 336.840 0.000 0.000 57.482 0.000 42.442 0.076 0.000 0.000 340.360 0.000 0.000 57.585 0.000 42.327 0.088 0.000 0.000 343.880 0.000 0.000 60.721 0.000 39.171 0.109 0.000 0.000 347.400 0.000 0.000 61.736 0.000 38.116 0.148 0.000 0.000 350.920 0.000 0.000 65.882 0.000 33.957 0.161 0.000 0.000 354.440 0.000 0.000 65.463 0.000 34.341 0.196 0.000 0.000 357.960 0.000 0.000 64.095 0.000 35.740 0.165 0.000 0.000 361.480 0.000 0.000 71.833 0.000 27.993 0.174 0.000 0.000 365.000 0.000 0.000 66.900 0.000 32.904 0.195 0.000 0.000 1 COMPARISON SPECTRA NUMBER 20 RESIDUAL 273.48 * 1 L S * 1.9609D-04 277.00 * 1 L S *-8.1457D-05 280.52 * 1 L S * 7.4602D-06 284.04 * 1 L S * 3.3882D-05 287.56 * 1 L S * 2.3372D-05 291.08 * 1 +L S+ + + + + + + + * 1.3387D-04 294.60 * 1 L S *-1.4232D-04 298.12 * 1 L S *-7.5905D-05 301.64 * 1 L S * 2.3263D-04 305.16 * 1 L S *-1.3519D-04 308.68 * 1 L S *-3.3858D-04 312.20 * 1 L S *-5.5878D-04 315.72 * 1 L S *-5.9516D-05 319.24 * 1 L S *-5.7283D-04 322.76 * 1 L S *-2.9485D-04 326.28 * 1 L S + + + + + + + + + *-5.6917D-04 329.80 *1 L S *-4.1850D-04 333.32 *1LS *-5.6332D-04 336.84 *LS *-9.3316D-05 340.36 *S *-5.1166D-04 343.88 * *-3.0179D-04 347.40 * *-2.6176D-04 350.92 * *-2.3773D-04 354.44 * *-2.9719D-05 357.96 * *-2.5483D-04 361.48 * + + + + + + + + + *-1.4939D-04 365.00 * *-4.0453D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 20 = 3.3385D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 4 273.480 0.000 0.000 60.985 0.000 38.888 0.127 0.000 0.000 277.000 0.000 0.000 61.005 0.000 38.830 0.164 0.000 0.000 280.520 0.000 0.000 60.845 0.000 38.966 0.188 0.000 0.000 284.040 0.000 0.000 60.638 0.000 39.159 0.202 0.000 0.000 287.560 0.000 0.000 60.409 0.000 39.381 0.211 0.000 0.000 291.080 0.000 0.000 60.309 0.000 39.475 0.217 0.000 0.000 294.600 0.000 0.000 60.185 0.000 39.595 0.221 0.000 0.000 298.120 0.000 0.000 60.181 0.000 39.596 0.223 0.000 0.000 301.640 0.000 0.000 60.202 0.000 39.575 0.223 0.000 0.000 305.160 0.000 0.000 60.432 0.000 39.349 0.219 0.000 0.000 308.680 0.000 0.000 60.715 0.000 39.075 0.209 0.000 0.000 312.200 0.000 0.000 60.946 0.000 38.862 0.192 0.000 0.000 315.720 0.000 0.000 61.524 0.000 38.312 0.164 0.000 0.000 319.240 0.000 0.000 61.753 0.000 38.121 0.126 0.000 0.000 322.760 0.000 0.000 62.462 0.000 37.448 0.091 0.000 0.000 326.280 0.000 0.000 62.780 0.000 37.152 0.068 0.000 0.000 329.800 0.000 0.000 62.894 0.000 37.050 0.056 0.000 0.000 333.320 0.000 0.000 63.059 0.000 36.889 0.052 0.000 0.000 336.840 0.000 0.000 62.945 0.000 37.002 0.053 0.000 0.000 340.360 0.000 0.000 63.045 0.000 36.895 0.061 0.000 0.000 343.880 0.000 0.000 66.018 0.000 33.907 0.075 0.000 0.000 347.400 0.000 0.000 66.976 0.000 32.922 0.102 0.000 0.000 350.920 0.000 0.000 70.826 0.000 29.064 0.110 0.000 0.000 354.440 0.000 0.000 70.444 0.000 29.422 0.134 0.000 0.000 357.960 0.000 0.000 69.176 0.000 30.711 0.113 0.000 0.000 361.480 0.000 0.000 76.231 0.000 23.652 0.117 0.000 0.000 365.000 0.000 0.000 71.765 0.000 28.102 0.133 0.000 0.000