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 ORTHO-CAPAZOXU U Cd-solí Jindøich Èapek METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* CD ABSENT ORTH ABSENT ABSENT ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 CD(1)ORTH(1).................. 6.2000 VARY VARY 2 CD(1)ORTH(2).................. 11.2000 VARY VARY NUMBER OF METALS = 1 NUMBER OF LIGANDS = 1 NUMBER OF COMPLEXES = 2 NUMBER OF CONSTANT TO BE VARIED = 2 NUMBER OF SETS OF MOLAR ABSORPTIVITIES TO BE FOUND = 3 THE FOLLOWING#MOL. ABS. OF THE COMPONENT(S) WILL BE VARIED. I.E... ORTH THE MOL. ABS. OF ALL OTHER COMPONENTS WILL BE FIXED THE FOLLOWING SPECIES AND/OR COMPLEXES HAVE FIXED (ZERO OR READ IN) MOL.ABS. CD 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 380.0 TO 650.0 AT 10.0 INTERVALS ABSORBANCE MATRIX FOR 16 SOLUTIONS AND 28 WAVELENGTHES SOLN. A B S O R B A N C E M E A S U R E D 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1 0.3204 0.2583 0.2331 0.2572 0.3117 0.3914 0.4856 0.6211 0.7881 0.9406 1.1240 1.2590 1.2131 1.1515 1.1192 0.8752 0.4552 0.1752 0.0584 0.0186 0.0054 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.3216 0.2613 0.2372 0.2605 0.3129 0.3902 0.4820 0.6144 0.7776 0.9262 1.1049 1.2361 1.1913 1.1299 1.0982 0.8610 0.4515 0.1762 0.0599 0.0194 0.0058 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.3225 0.2654 0.2430 0.2652 0.3150 0.3892 0.4782 0.6065 0.7641 0.9072 1.0781 1.2033 1.1589 1.0977 1.0652 0.8371 0.4445 0.1776 0.0625 0.0211 0.0065 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.3258 0.2736 0.2537 0.2744 0.3198 0.3892 0.4736 0.5954 0.7442 0.8776 1.0353 1.1495 1.1067 1.0453 1.0072 0.7960 0.4330 0.1809 0.0680 0.0250 0.0088 0.0029 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.3271 0.2798 0.2622 0.2811 0.3223 0.3873 0.4678 0.5836 0.7238 0.8480 0.9919 1.0964 1.0551 0.9892 0.9476 0.7538 0.4205 0.1838 0.0734 0.0287 0.0107 0.0037 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.3296 0.2866 0.2713 0.2885 0.3256 0.3864 0.4634 0.5737 0.7062 0.8221 0.9529 1.0501 1.0073 0.9395 0.8937 0.7156 0.4090 0.1867 0.0788 0.0325 0.0130 0.0050 0.0019 0.0006 0.0000 0.0000 0.0000 0.0000 7 0.3310 0.2923 0.2787 0.2945 0.3279 0.3849 0.4585 0.5638 0.6890 0.7970 0.9160 1.0036 0.9619 0.8918 0.8442 0.6789 0.3977 0.1890 0.0833 0.0358 0.0147 0.0059 0.0023 0.0008 0.0002 0.0000 0.0000 0.0000 8 0.3327 0.2983 0.2870 0.3010 0.3303 0.3831 0.4531 0.5529 0.6703 0.7698 0.8766 0.9542 0.9129 0.8431 0.7911 0.6391 0.3847 0.1906 0.0877 0.0389 0.0164 0.0066 0.0025 0.0009 0.0001 0.0000 0.0000 0.0000 9 0.3343 0.3047 0.2958 0.3081 0.3333 0.3817 0.4477 0.5415 0.6507 0.7409 0.8355 0.9020 0.8627 0.7915 0.7353 0.5977 0.3709 0.1919 0.0920 0.0421 0.0183 0.0075 0.0030 0.0011 0.0002 0.0000 0.0000 0.0000 10 0.3357 0.3107 0.3040 0.3147 0.3358 0.3798 0.4419 0.5298 0.6312 0.7125 0.7958 0.8533 0.8152 0.7417 0.6817 0.5580 0.3576 0.1929 0.0959 0.0452 0.0200 0.0085 0.0035 0.0013 0.0004 0.0000 0.0000 0.0000 11 0.3366 0.3158 0.3113 0.3205 0.3381 0.3780 0.4361 0.5184 0.6124 0.6859 0.7584 0.8081 0.7706 0.6956 0.6334 0.5218 0.3448 0.1929 0.0987 0.0472 0.0212 0.0090 0.0036 0.0013 0.0003 0.0000 0.0000 0.0000 12 0.3376 0.3204 0.3181 0.3262 0.3406 0.3766 0.4310 0.5085 0.5960 0.6628 0.7259 0.7689 0.7322 0.6568 0.5925 0.4913 0.3337 0.1925 0.1007 0.0490 0.0223 0.0095 0.0039 0.0015 0.0005 0.0000 0.0000 0.0000 13 0.3382 0.3251 0.3251 0.3319 0.3431 0.3750 0.4252 0.4970 0.5773 0.6370 0.6903 0.7265 0.6908 0.6153 0.5493 0.4592 0.3219 0.1915 0.1021 0.0503 0.0232 0.0101 0.0041 0.0016 0.0005 0.0000 0.0000 0.0000 14 0.3395 0.3311 0.3339 0.3396 0.3470 0.3737 0.4186 0.4836 0.5555 0.6070 0.6496 0.6773 0.6437 0.5685 0.5017 0.4238 0.3088 0.1899 0.1034 0.0520 0.0246 0.0112 0.0051 0.0025 0.0014 0.0009 0.0007 0.0006 15 0.3361 0.3453 0.3609 0.3644 0.3605 0.3659 0.3865 0.4200 0.4594 0.4845 0.4945 0.4997 0.4769 0.4123 0.3542 0.3186 0.2623 0.1672 0.0882 0.0431 0.0200 0.0089 0.0038 0.0017 0.0007 0.0002 0.0001 0.0000 16 0.3282 0.3424 0.3634 0.3686 0.3646 0.3638 0.3752 0.3959 0.4228 0.4392 0.4404 0.4396 0.4208 0.3643 0.3138 0.2903 0.2440 0.1498 0.0741 0.0347 0.0161 0.0075 0.0036 0.0019 0.0011 0.0007 0.0007 0.0005 TRACE= 6.541106 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 28 COLUMNS AND 16 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 6.466182 6.466182 0.074924 27 0.052678 2 0.074245 6.540427 0.000679 26 0.005110 3 0.000667 6.541094 0.000011 25 0.000677 4 0.000008 6.541102 0.000004 24 0.000392 5 0.000002 6.541104 0.000001 23 0.000229 6 0.000001 6.541105 0.000001 22 0.000173 7 0.000000 6.541105 0.000000 21 0.000130 8 0.000000 6.541105 0.000000 20 0.000092 9 0.000000 6.541105 0.000000 19 0.000067 10 0.000000 6.541105 0.000000 18 0.000061 11 0.000000 6.541105 0.000000 17 0.000058 12 0.000000 6.541105 0.000000 16 0.000055 13 0.000000 6.541105 0.000000 15 0.000054 14 0.000000 6.541105 0.000000 14 0.000053 15 0.000000 6.541105 0.000000 13 0.000051 16 0.000000 6.541105 0.000000 12 0.000050 17 0.000000 6.541105 0.000000 11 0.000049 18 0.000000 6.541105 0.000000 10 0.000047 19 0.000000 6.541105 0.000000 9 0.000045 20 0.000000 6.541105 0.000000 8 0.000044 21 0.000000 6.541105 0.000000 7 0.000043 22 0.000000 6.541105 0.000000 6 0.000042 23 0.000000 6.541105 0.000000 5 0.000041 24 0.000000 6.541105 0.000000 4 0.000040 25 0.000000 6.541105 0.000000 3 0.000038 26 0.000000 6.541105 0.000000 2 0.000034 27 0.000000 6.541105 0.000000 1 0.000029 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 1 16 0.003 17 0.004 18 0.003 6 16 -0.002 17 -0.002 7 16 -0.002 17 -0.003 14 17 0.002 TRACE= 6.541162 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 28 COLUMNS AND 16 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 6.466244 6.466244 0.074919 27 0.052676 2 0.074243 6.540487 0.000675 26 0.005097 3 0.000668 6.541155 0.000007 25 0.000539 4 0.000003 6.541158 0.000004 24 0.000408 5 0.000002 6.541161 0.000002 23 0.000256 6 0.000001 6.541161 0.000001 22 0.000211 7 0.000000 6.541162 0.000001 21 0.000174 8 0.000000 6.541162 0.000000 20 0.000126 9 0.000000 6.541162 0.000000 19 0.000098 10 0.000000 6.541162 0.000000 18 0.000070 11 0.000000 6.541162 0.000000 17 0.000061 12 0.000000 6.541162 0.000000 16 0.000059 13 0.000000 6.541162 0.000000 15 0.000056 14 0.000000 6.541162 0.000000 14 0.000052 15 0.000000 6.541162 0.000000 13 0.000050 16 0.000000 6.541162 0.000000 12 0.000047 17 0.000000 6.541162 0.000000 11 0.000045 18 0.000000 6.541162 0.000000 10 0.000042 19 0.000000 6.541162 0.000000 9 0.000040 20 0.000000 6.541162 0.000000 8 0.000038 21 0.000000 6.541162 0.000000 7 0.000035 22 0.000000 6.541162 0.000000 6 0.000033 23 0.000000 6.541162 0.000000 5 0.000030 24 0.000000 6.541162 0.000000 4 0.000028 25 0.000000 6.541162 0.000000 3 0.000026 26 0.000000 6.541162 0.000000 2 0.000025 27 0.000000 6.541162 0.000000 1 0.000024 KNOWN AND FIXED MOLAR ABSORPTIVITIES HEADING 1#REFERS TO THE SPECIES CD HEADING 2#REFERS TO THE SPECIES MTL2 IS ABSENT HEADING 4#REFERS TO THE SPECIES LIG2 IS ABSENT 1 2 4 380.00 0.0000D-01 0.0000D-01 0.0000D-01 390.00 0.0000D-01 0.0000D-01 0.0000D-01 400.00 0.0000D-01 0.0000D-01 0.0000D-01 410.00 0.0000D-01 0.0000D-01 0.0000D-01 420.00 0.0000D-01 0.0000D-01 0.0000D-01 430.00 0.0000D-01 0.0000D-01 0.0000D-01 440.00 0.0000D-01 0.0000D-01 0.0000D-01 450.00 0.0000D-01 0.0000D-01 0.0000D-01 460.00 0.0000D-01 0.0000D-01 0.0000D-01 470.00 0.0000D-01 0.0000D-01 0.0000D-01 480.00 0.0000D-01 0.0000D-01 0.0000D-01 490.00 0.0000D-01 0.0000D-01 0.0000D-01 500.00 0.0000D-01 0.0000D-01 0.0000D-01 510.00 0.0000D-01 0.0000D-01 0.0000D-01 520.00 0.0000D-01 0.0000D-01 0.0000D-01 530.00 0.0000D-01 0.0000D-01 0.0000D-01 540.00 0.0000D-01 0.0000D-01 0.0000D-01 550.00 0.0000D-01 0.0000D-01 0.0000D-01 560.00 0.0000D-01 0.0000D-01 0.0000D-01 570.00 0.0000D-01 0.0000D-01 0.0000D-01 580.00 0.0000D-01 0.0000D-01 0.0000D-01 590.00 0.0000D-01 0.0000D-01 0.0000D-01 600.00 0.0000D-01 0.0000D-01 0.0000D-01 610.00 0.0000D-01 0.0000D-01 0.0000D-01 620.00 0.0000D-01 0.0000D-01 0.0000D-01 630.00 0.0000D-01 0.0000D-01 0.0000D-01 640.00 0.0000D-01 0.0000D-01 0.0000D-01 650.00 0.0000D-01 0.0000D-01 0.0000D-01 1Titrace ORTHO-CAPAZOXU U Cd-solí Jindøich Èapek 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 1.0110D-05 0.0000D-01 3.9100D-04 0.0000D-01 4.777 0.198 38.67 0.00 0.00 0.00 0.04********** 2 2.0220D-05 0.0000D-01 3.9100D-04 0.0000D-01 4.776 0.198 19.34 0.00 0.00 0.00 0.04********** 3 3.0330D-05 0.0000D-01 3.9100D-04 0.0000D-01 4.775 0.198 12.89 0.00 0.00 0.00 0.04********** 4 4.6510D-05 0.0000D-01 3.9100D-04 0.0000D-01 4.774 0.198 8.41 0.00 0.00 0.00 0.04********** 5 6.2680D-05 0.0000D-01 3.9100D-04 0.0000D-01 4.772 0.198 6.24 0.00 0.00 0.00 0.04********** 6 7.8860D-05 0.0000D-01 3.9100D-04 0.0000D-01 4.770 0.198 4.96 0.00 0.00 0.00 0.04********** 7 9.5040D-05 0.0000D-01 3.9100D-04 0.0000D-01 4.769 0.198 4.11 0.00 0.00 0.00 0.04********** 8 1.1120D-04 0.0000D-01 3.9100D-04 0.0000D-01 4.767 0.198 3.52 0.00 0.00 0.00 0.04********** 9 1.2740D-04 0.0000D-01 3.9100D-04 0.0000D-01 4.766 0.198 3.07 0.00 0.00 0.00 0.04********** 10 1.4360D-04 0.0000D-01 3.9100D-04 0.0000D-01 4.764 0.198 2.72 0.00 0.00 0.00 0.04********** 11 1.5970D-04 0.0000D-01 3.9100D-04 0.0000D-01 4.762 0.198 2.45 0.00 0.00 0.00 0.04********** 12 1.7590D-04 0.0000D-01 3.9100D-04 0.0000D-01 4.761 0.198 2.22 0.00 0.00 0.00 0.04********** 13 1.9210D-04 0.0000D-01 3.9100D-04 0.0000D-01 4.759 0.198 2.04 0.00 0.00 0.00 0.04********** 14 2.1230D-04 0.0000D-01 3.9100D-04 0.0000D-01 4.757 0.198 1.84 0.00 0.00 0.00 0.04********** 15 4.1450D-04 0.0000D-01 3.9100D-04 0.0000D-01 4.738 0.198 0.94 0.00 0.00 0.00 0.05********** 16 1.0210D-03 0.0000D-01 3.9100D-04 0.0000D-01 4.685 0.198 0.38 0.00 0.00 0.00 0.05********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.370125D-01 -0.205200D-01 CC = -0.205200D-01 0.119006D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.639402D-03 DE = -0.109553D-03 CK= -0.188873D-03 DE = 0.482453D-04 BC(INVERT) = 0.613364D+03 0.105761D+04 BC(INVERT) = 0.105761D+04 0.190764D+04 CORRELATION MATRIX 0.100000D+01 0.977728D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 1.8722D-03 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.8275D-03 1 6.3924 0.0453 SHIFT= 0.1924 2 11.5159 0.0798 SHIFT= 0.3159 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.356051D-01 -0.195550D-01 CC = -0.195550D-01 0.111762D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.324920D-04 DE = -0.107708D-03 CK= 0.153642D-04 DE = 0.484041D-04 BC(INVERT) = 0.719537D+03 0.125897D+04 BC(INVERT) = 0.125897D+04 0.229229D+04 CORRELATION MATRIX 0.100000D+01 0.980289D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.8274D-03 1 6.3884 0.0490 SHIFT= -0.0040 2 11.5102 0.0875 SHIFT= -0.0057 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.356489D-01 -0.195813D-01 CC = -0.195813D-01 0.111931D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.140839D-06 DE = -0.107777D-03 CK= 0.947448D-07 DE = 0.484201D-04 BC(INVERT) = 0.717751D+03 0.125564D+04 BC(INVERT) = 0.125564D+04 0.228598D+04 CORRELATION MATRIX 0.100000D+01 0.980264D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.8274D-03 1 6.3886 0.0490 SHIFT= 0.0002 2 11.5106 0.0874 SHIFT= 0.0004 3 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 3 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 16 SOLUTIONS AND 28 WAVELENGTHES SOLN. A B S O R B A N C E S M O O T H E D 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1 0.3204 0.2583 0.2331 0.2572 0.3117 0.3914 0.4856 0.6211 0.7881 0.9406 1.1240 1.2590 1.2131 1.1515 1.1192 0.8781 0.4590 0.1781 0.0584 0.0186 0.0054 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.3216 0.2613 0.2372 0.2605 0.3129 0.3902 0.4820 0.6144 0.7776 0.9262 1.1049 1.2361 1.1913 1.1299 1.0982 0.8610 0.4515 0.1762 0.0599 0.0194 0.0058 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.3225 0.2654 0.2430 0.2652 0.3150 0.3892 0.4782 0.6065 0.7641 0.9072 1.0781 1.2033 1.1589 1.0977 1.0652 0.8371 0.4445 0.1776 0.0625 0.0211 0.0065 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.3258 0.2736 0.2537 0.2744 0.3198 0.3892 0.4736 0.5954 0.7442 0.8776 1.0353 1.1495 1.1067 1.0453 1.0072 0.7960 0.4330 0.1809 0.0680 0.0250 0.0088 0.0029 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.3271 0.2798 0.2622 0.2811 0.3223 0.3873 0.4678 0.5836 0.7238 0.8480 0.9919 1.0964 1.0551 0.9892 0.9476 0.7538 0.4205 0.1838 0.0734 0.0287 0.0107 0.0037 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.3296 0.2866 0.2713 0.2885 0.3256 0.3864 0.4634 0.5737 0.7062 0.8221 0.9529 1.0501 1.0073 0.9395 0.8937 0.7134 0.4068 0.1867 0.0788 0.0325 0.0130 0.0050 0.0019 0.0006 0.0000 0.0000 0.0000 0.0000 7 0.3310 0.2923 0.2787 0.2945 0.3279 0.3849 0.4585 0.5638 0.6890 0.7970 0.9160 1.0036 0.9619 0.8918 0.8442 0.6765 0.3952 0.1890 0.0833 0.0358 0.0147 0.0059 0.0023 0.0008 0.0002 0.0000 0.0000 0.0000 8 0.3327 0.2983 0.2870 0.3010 0.3303 0.3831 0.4531 0.5529 0.6703 0.7698 0.8766 0.9542 0.9129 0.8431 0.7911 0.6391 0.3847 0.1906 0.0877 0.0389 0.0164 0.0066 0.0025 0.0009 0.0001 0.0000 0.0000 0.0000 9 0.3343 0.3047 0.2958 0.3081 0.3333 0.3817 0.4477 0.5415 0.6507 0.7409 0.8355 0.9020 0.8627 0.7915 0.7353 0.5977 0.3709 0.1919 0.0920 0.0421 0.0183 0.0075 0.0030 0.0011 0.0002 0.0000 0.0000 0.0000 10 0.3357 0.3107 0.3040 0.3147 0.3358 0.3798 0.4419 0.5298 0.6312 0.7125 0.7958 0.8533 0.8152 0.7417 0.6817 0.5580 0.3576 0.1929 0.0959 0.0452 0.0200 0.0085 0.0035 0.0013 0.0004 0.0000 0.0000 0.0000 11 0.3366 0.3158 0.3113 0.3205 0.3381 0.3780 0.4361 0.5184 0.6124 0.6859 0.7584 0.8081 0.7706 0.6956 0.6334 0.5218 0.3448 0.1929 0.0987 0.0472 0.0212 0.0090 0.0036 0.0013 0.0003 0.0000 0.0000 0.0000 12 0.3376 0.3204 0.3181 0.3262 0.3406 0.3766 0.4310 0.5085 0.5960 0.6628 0.7259 0.7689 0.7322 0.6568 0.5925 0.4913 0.3337 0.1925 0.1007 0.0490 0.0223 0.0095 0.0039 0.0015 0.0005 0.0000 0.0000 0.0000 13 0.3382 0.3251 0.3251 0.3319 0.3431 0.3750 0.4252 0.4970 0.5773 0.6370 0.6903 0.7265 0.6908 0.6153 0.5493 0.4592 0.3219 0.1915 0.1021 0.0503 0.0232 0.0101 0.0041 0.0016 0.0005 0.0000 0.0000 0.0000 14 0.3395 0.3311 0.3339 0.3396 0.3470 0.3737 0.4186 0.4836 0.5555 0.6070 0.6496 0.6773 0.6437 0.5685 0.5017 0.4238 0.3111 0.1899 0.1034 0.0520 0.0246 0.0112 0.0051 0.0025 0.0014 0.0009 0.0007 0.0006 15 0.3361 0.3453 0.3609 0.3644 0.3605 0.3659 0.3865 0.4200 0.4594 0.4845 0.4945 0.4997 0.4769 0.4123 0.3542 0.3186 0.2623 0.1672 0.0882 0.0431 0.0200 0.0089 0.0038 0.0017 0.0007 0.0002 0.0001 0.0000 16 0.3282 0.3424 0.3634 0.3686 0.3646 0.3638 0.3752 0.3959 0.4228 0.4392 0.4404 0.4396 0.4208 0.3643 0.3138 0.2903 0.2440 0.1498 0.0741 0.0347 0.0161 0.0075 0.0036 0.0019 0.0011 0.0007 0.0007 0.0005 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 16 SOLUTIONS AND 28 WAVELENGTHES SOLN. R E S I D U A L S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1 0.0005 0.0000 -0.0001 0.0002 0.0005 0.0005 0.0002 0.0001 0.0004 0.0013 0.0029 0.0042 0.0047 0.0062 0.0086 0.0063 0.0017 -0.0009 -0.0004 -0.0008 -0.0007 -0.0004 -0.0003 -0.0003 -0.0002 -0.0001 0.0000 0.0000 2 0.0005 0.0010 0.0013 0.0013 0.0011 0.0008 0.0004 -0.0002 -0.0012 -0.0018 -0.0034 -0.0042 -0.0043 -0.0041 -0.0045 -0.0016 0.0013 0.0022 0.0010 0.0005 0.0001 0.0001 0.0000 -0.0001 -0.0001 0.0000 0.0000 0.0000 3 0.0007 0.0009 0.0009 0.0010 0.0008 0.0008 0.0009 0.0007 0.0003 -0.0004 -0.0019 -0.0027 -0.0027 -0.0037 -0.0057 -0.0027 0.0004 0.0020 0.0013 0.0009 0.0006 0.0005 0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 4 -0.0007 -0.0008 -0.0011 -0.0012 -0.0011 -0.0007 0.0001 0.0006 0.0009 0.0012 0.0004 0.0010 0.0003 -0.0022 -0.0022 -0.0016 -0.0008 0.0006 0.0005 0.0004 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 5 -0.0002 -0.0006 -0.0009 -0.0009 -0.0007 -0.0002 0.0004 0.0012 0.0021 0.0028 0.0034 0.0042 0.0028 0.0032 0.0031 0.0007 -0.0010 -0.0004 -0.0003 0.0000 0.0002 0.0002 0.0002 0.0004 0.0001 0.0000 0.0000 0.0000 6 -0.0009 -0.0010 -0.0013 -0.0013 -0.0011 -0.0008 -0.0006 0.0000 0.0005 0.0008 0.0020 0.0007 0.0016 0.0023 0.0028 0.0013 0.0002 -0.0015 -0.0011 -0.0005 -0.0003 -0.0002 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 7 -0.0005 -0.0004 -0.0001 -0.0003 -0.0005 -0.0008 -0.0010 -0.0013 -0.0014 -0.0020 -0.0012 -0.0024 -0.0018 -0.0004 -0.0017 -0.0013 -0.0008 -0.0020 -0.0011 -0.0005 -0.0001 -0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 8 -0.0004 -0.0001 0.0002 0.0001 -0.0001 -0.0005 -0.0010 -0.0015 -0.0018 -0.0025 -0.0018 -0.0023 -0.0012 -0.0017 -0.0021 -0.0032 -0.0028 -0.0018 -0.0010 -0.0004 0.0000 0.0000 0.0001 0.0000 0.0002 0.0001 0.0000 0.0000 9 -0.0003 -0.0002 -0.0001 -0.0001 -0.0002 -0.0005 -0.0010 -0.0012 -0.0012 -0.0012 -0.0003 0.0010 0.0009 0.0003 0.0007 -0.0007 -0.0015 -0.0015 -0.0010 -0.0004 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0001 0.0001 0.0001 10 -0.0001 -0.0001 0.0000 0.0000 0.0001 -0.0001 -0.0005 -0.0005 -0.0005 0.0000 0.0003 0.0015 0.0012 0.0014 0.0023 0.0009 -0.0004 -0.0010 -0.0008 -0.0005 -0.0001 -0.0001 -0.0001 0.0000 0.0000 0.0001 0.0001 0.0001 11 0.0005 0.0006 0.0007 0.0007 0.0006 0.0003 0.0000 0.0001 0.0000 0.0002 -0.0002 0.0002 0.0002 0.0006 0.0008 0.0006 0.0005 0.0002 0.0002 0.0003 0.0002 0.0002 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 12 0.0008 0.0013 0.0014 0.0012 0.0007 0.0003 -0.0001 -0.0006 -0.0015 -0.0023 -0.0038 -0.0048 -0.0047 -0.0048 -0.0051 -0.0032 0.0003 0.0013 0.0013 0.0008 0.0004 0.0004 0.0002 0.0001 0.0001 0.0001 0.0001 0.0001 13 0.0010 0.0011 0.0010 0.0010 0.0007 0.0006 0.0008 0.0007 0.0004 0.0000 -0.0010 -0.0021 -0.0020 -0.0024 -0.0027 -0.0010 0.0018 0.0021 0.0018 0.0010 0.0005 0.0003 0.0003 0.0002 0.0001 0.0002 0.0001 0.0001 14 -0.0001 -0.0008 -0.0013 -0.0011 -0.0006 0.0004 0.0016 0.0025 0.0035 0.0046 0.0054 0.0062 0.0057 0.0054 0.0053 0.0056 0.0018 0.0018 0.0007 -0.0002 -0.0006 -0.0006 -0.0006 -0.0007 -0.0007 -0.0007 -0.0005 -0.0005 15 -0.0030 -0.0034 -0.0030 -0.0020 -0.0003 0.0003 0.0001 -0.0007 -0.0014 -0.0015 -0.0009 -0.0005 -0.0005 0.0012 0.0029 0.0023 -0.0009 -0.0038 -0.0034 -0.0021 -0.0009 -0.0002 0.0001 0.0002 0.0002 0.0003 0.0003 0.0003 16 0.0022 0.0026 0.0023 0.0015 0.0002 -0.0003 -0.0003 0.0002 0.0007 0.0006 0.0002 -0.0001 -0.0001 -0.0013 -0.0025 -0.0023 0.0004 0.0024 0.0023 0.0015 0.0007 0.0002 0.0000 -0.0001 -0.0001 -0.0001 -0.0002 -0.0002 ***************************************************************************************************************************** STATISTICAL ANALYSIS OF RESIDUALS - - - EACH SPECTRUM HAS 26 DEGREES OF FREEDOM SOLN. ARITH. MEAN MEAN DEVIAT. STAND. DEV. VARIANCE SKEWNESS CURTOSIS ERROR SQ.SUM RFACTOR 1 1.21484D-03 1.51547D-03 2.83047D-03 8.01153D-06 2.26370D+00 5.65557D+00 2.08300D-04 4.43637D-03 2 -5.07824D-04 1.32763D-03 2.02444D-03 4.09837D-06 -1.60594D+00 3.54972D+00 1.06558D-04 3.22439D-03 3 -2.50427D-04 1.17740D-03 1.80709D-03 3.26557D-06 -1.84163D+00 5.08550D+00 8.49049D-05 2.94568D-03 4 -2.20308D-04 6.70020D-04 9.40541D-04 8.84618D-07 -1.22989D+00 3.05696D+00 2.30001D-05 1.59318D-03 5 7.04878D-04 1.07653D-03 1.70006D-03 2.89020D-06 1.78410D+00 3.62538D+00 7.51452D-05 2.99988D-03 6 5.44027D-05 8.29001D-04 1.14244D-03 1.30517D-06 9.28023D-01 2.90749D+00 3.39343D-05 2.09321D-03 7 -7.83187D-04 7.90864D-04 1.09685D-03 1.20309D-06 -1.53416D+00 2.57704D+00 3.12804D-05 2.08571D-03 8 -9.03931D-04 9.57671D-04 1.42386D-03 2.02738D-06 -1.60741D+00 2.80380D+00 5.27118D-05 2.81910D-03 9 -2.92376D-04 5.30450D-04 7.36948D-04 5.43093D-07 -1.09020D+00 2.48266D+00 1.41204D-05 1.52456D-03 10 1.13701D-04 4.56330D-04 7.50654D-04 5.63481D-07 1.73910D+00 5.10075D+00 1.46505D-05 1.62199D-03 11 2.91769D-04 3.07426D-04 3.96727D-04 1.57392D-07 1.45690D+00 2.33782D+00 4.09220D-06 8.93817D-04 12 -7.13904D-04 1.49539D-03 2.30434D-03 5.30999D-06 -1.73209D+00 3.55390D+00 1.38060D-04 5.38524D-03 13 1.62130D-04 9.58073D-04 1.27056D-03 1.61433D-06 -4.64787D-01 2.50494D+00 4.19726D-05 3.09288D-03 14 1.48548D-03 2.12442D-03 3.07027D-03 9.42654D-06 1.63140D+00 2.88396D+00 2.45090D-04 7.83311D-03 15 -7.25755D-04 1.30829D-03 1.82875D-03 3.34434D-06 -1.09299D+00 2.66954D+00 8.69528D-05 5.61681D-03 16 3.70511D-04 9.20048D-04 1.36062D-03 1.85128D-06 6.64154D-01 2.73300D+00 4.81334D-05 4.48202D-03 ***************************************************************************************************************************** 448 2.86538D-12 1.02781D-03 1.82744D-03 3.33952D-06 5.89032D-01 6.01753D+00 1.20891D-03 3.36042D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 2.2215E-10 0.0000E-01 3.7098E-04 0.0000E-01 SOLN. 2 4.9580E-10 0.0000E-01 3.5099E-04 0.0000E-01 SOLN. 3 8.3507E-10 0.0000E-01 3.3102E-04 0.0000E-01 SOLN. 4 1.5644E-09 0.0000E-01 2.9913E-04 0.0000E-01 SOLN. 5 2.6312E-09 0.0000E-01 2.6737E-04 0.0000E-01 SOLN. 6 4.2428E-09 0.0000E-01 2.3574E-04 0.0000E-01 SOLN. 7 6.7741E-09 0.0000E-01 2.0432E-04 0.0000E-01 SOLN. 8 1.0952E-08 0.0000E-01 1.7326E-04 0.0000E-01 SOLN. 9 1.8348E-08 0.0000E-01 1.4264E-04 0.0000E-01 SOLN. 10 3.2595E-08 0.0000E-01 1.1287E-04 0.0000E-01 SOLN. 11 6.2929E-08 0.0000E-01 8.4780E-05 0.0000E-01 SOLN. 12 1.3673E-07 0.0000E-01 5.9319E-05 0.0000E-01 SOLN. 13 3.2998E-07 0.0000E-01 3.8740E-05 0.0000E-01 SOLN. 14 9.9243E-07 0.0000E-01 2.2134E-05 0.0000E-01 SOLN. 15 7.9093E-05 0.0000E-01 1.4533E-06 0.0000E-01 SOLN. 16 6.4165E-04 0.0000E-01 2.3434E-07 0.0000E-01 NSPECIES 1 2 SOLN. 1 2.0166E-07 9.9081E-06 SOLN. 2 4.2581E-07 1.9794E-05 SOLN. 3 6.7638E-07 2.9653E-05 SOLN. 4 1.1450E-06 4.5363E-05 SOLN. 5 1.7214E-06 6.0956E-05 SOLN. 6 2.4473E-06 7.6408E-05 SOLN. 7 3.3867E-06 9.1647E-05 SOLN. 8 4.6430E-06 1.0655E-04 SOLN. 9 6.4038E-06 1.2098E-04 SOLN. 10 9.0020E-06 1.3457E-04 SOLN. 11 1.3055E-05 1.4658E-04 SOLN. 12 1.9846E-05 1.5592E-04 SOLN. 13 3.1280E-05 1.6049E-04 SOLN. 14 5.3749E-05 1.5756E-04 SOLN. 15 2.8127E-04 5.4139E-05 SOLN. 16 3.6793E-04 1.1419E-05 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES CD(1)ORTH(1) HEADING 2#REFERS TO THE SPECIES CD(1)ORTH(2) HEADING 3#REFERS TO THE SPECIES ORTH WAVELENGTH 1 2 3 380.00 4.2575D+03 8.8480D+03 4.1302D+03 390.00 4.4661D+03 8.6033D+03 3.2836D+03 400.00 4.7505D+03 8.6275D+03 2.9389D+03 410.00 4.8068D+03 8.7502D+03 3.2673D+03 420.00 4.7283D+03 8.9287D+03 4.0088D+03 430.00 4.6856D+03 9.6818D+03 5.0739D+03 440.00 4.8024D+03 1.0944D+04 6.3191D+03 450.00 5.0376D+03 1.2722D+04 8.1145D+03 460.00 5.3519D+03 1.4642D+04 1.0340D+04 470.00 5.5337D+03 1.5977D+04 1.2393D+04 480.00 5.5098D+03 1.7026D+04 1.4883D+04 490.00 5.4725D+03 1.7693D+04 1.6722D+04 500.00 5.2449D+03 1.6761D+04 1.6128D+04 510.00 4.5167D+03 1.4698D+04 1.5366D+04 520.00 3.8652D+03 1.2825D+04 1.5009D+04 530.00 3.6077D+03 1.0882D+04 1.1748D+04 540.00 3.0984D+03 8.1211D+03 6.0537D+03 550.00 1.9280D+03 5.1684D+03 2.2733D+03 560.00 9.5863D+02 2.9099D+03 7.1136D+02 570.00 4.5110D+02 1.4777D+03 2.0251D+02 580.00 2.0927D+02 6.9261D+02 4.5828D+01 590.00 9.6520D+01 3.0656D+02 2.2204D+00 600.00 4.4920D+01 1.3072D+02 -7.0422D+00 610.00 2.3637D+01 5.1681D+01 -5.0077D+00 620.00 1.3335D+01 1.7122D+01 -2.6045D+00 630.00 7.6510D+00 3.9564D+00 -9.1868D-01 640.00 6.9755D+00 2.7092D+00 -6.4152D-01 650.00 4.5363D+00 2.5367D+00 -5.8115D-01 1Titrace ORTHO-CAPAZOXU U Cd-solí Jindøich Èapek STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 3 380.00 2.6065D+00 3.4609D+00 1.6355D+00 390.00 3.1229D+00 4.1465D+00 1.9595D+00 400.00 3.0970D+00 4.1122D+00 1.9433D+00 410.00 2.5108D+00 3.3338D+00 1.5754D+00 420.00 1.6182D+00 2.1486D+00 1.0153D+00 430.00 1.3293D+00 1.7651D+00 8.3410D-01 440.00 1.7512D+00 2.3252D+00 1.0988D+00 450.00 2.4116D+00 3.2020D+00 1.5132D+00 460.00 3.4193D+00 4.5401D+00 2.1455D+00 470.00 4.5528D+00 6.0452D+00 2.8567D+00 480.00 5.7700D+00 7.6613D+00 3.6204D+00 490.00 7.2793D+00 9.6654D+00 4.5675D+00 500.00 6.7919D+00 9.0182D+00 4.2617D+00 510.00 7.6130D+00 1.0108D+01 4.7768D+00 520.00 9.4073D+00 1.2491D+01 5.9027D+00 530.00 6.7066D+00 8.9049D+00 4.2081D+00 540.00 3.0544D+00 4.0556D+00 1.9165D+00 550.00 4.4081D+00 5.8531D+00 2.7659D+00 560.00 3.3778D+00 4.4850D+00 2.1194D+00 570.00 2.0410D+00 2.7100D+00 1.2806D+00 580.00 1.0767D+00 1.4296D+00 6.7558D-01 590.00 6.7281D-01 8.9334D-01 4.2216D-01 600.00 5.5254D-01 7.3365D-01 3.4669D-01 610.00 5.4479D-01 7.2337D-01 3.4184D-01 620.00 5.3678D-01 7.1273D-01 3.3681D-01 630.00 4.9876D-01 6.6225D-01 3.1295D-01 640.00 4.2202D-01 5.6035D-01 2.6480D-01 650.00 3.6935D-01 4.9042D-01 2.3175D-01 1Titrace ORTHO-CAPAZOXU U Cd-solí Jindøich Èapek 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 M IS USED TO REPRESENT THE SPECIES CD CHARACTER L IS USED TO REPRESENT THE SPECIES ORTH CHARACTER 1 IS USED TO REPRESENT THE SPECIES CD(1)ORTH(1) CHARACTER 2 IS USED TO REPRESENT THE SPECIES CD(1)ORTH(2) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 380.00 *2 LS * 5.1184D-04 390.00 *2 LS *-4.9886D-05 400.00 *2 L S *-1.0904D-04 410.00 *2 LS * 1.5600D-04 420.00 *2 LS * 4.6696D-04 430.00 *2 + + LS + + + + + + + * 4.8299D-04 440.00 *2 LS * 2.2886D-04 450.00 *2 L S * 1.0290D-04 460.00 * 2 L S * 3.7470D-04 470.00 * 2 L ET * 1.3213D-03 480.00 * 2 L S * 2.8745D-03 490.00 * 2 L S * 4.1997D-03 500.00 * 2 L ET * 4.6818D-03 510.00 * 2 L S * 6.2094D-03 520.00 *2 L S * 8.6138D-03 530.00 *2 + + + + + + LS + + + * 6.2980D-03 540.00 *2 LS * 1.7016D-03 550.00 * *E *-9.2279D-04 560.00 * LS *-4.0074D-04 570.00 *S *-8.0804D-04 580.00 * *-6.6658D-04 590.00 * *-4.3164D-04 600.00 * *-2.5904D-04 610.00 * *-2.6550D-04 620.00 * *-1.5719D-04 630.00 * + + + + + + + + + *-5.9414D-05 640.00 * *-4.1529D-05 650.00 * *-3.7531D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 2.8305D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 94.538 0.000 0.053 5.409 390.000 0.000 0.000 93.395 0.000 0.069 6.536 400.000 0.000 0.000 92.654 0.000 0.081 7.264 410.000 0.000 0.000 93.255 0.000 0.075 6.670 420.000 0.000 0.000 94.328 0.000 0.060 5.611 430.000 0.000 0.000 95.105 0.000 0.048 4.847 440.000 0.000 0.000 95.541 0.000 0.039 4.419 450.000 0.000 0.000 95.950 0.000 0.032 4.018 460.000 0.000 0.000 96.330 0.000 0.027 3.643 470.000 0.000 0.000 96.649 0.000 0.023 3.328 480.000 0.000 0.000 97.016 0.000 0.020 2.964 490.000 0.000 0.000 97.235 0.000 0.017 2.748 500.000 0.000 0.000 97.283 0.000 0.017 2.700 510.000 0.000 0.000 97.494 0.000 0.016 2.491 520.000 0.000 0.000 97.755 0.000 0.014 2.231 530.000 0.000 0.000 97.570 0.000 0.016 2.414 540.000 0.000 0.000 96.515 0.000 0.027 3.458 550.000 0.000 0.000 94.235 0.000 0.043 5.722 560.000 0.000 0.000 90.091 0.000 0.066 9.843 570.000 0.000 0.000 83.605 0.000 0.101 16.294 580.000 0.000 0.000 71.117 0.000 0.177 28.706 590.000 0.000 0.000 21.227 0.000 0.502 78.272 600.000 0.000 0.000 0.000 0.000 0.000 0.000 610.000 0.000 0.000 0.000 0.000 0.000 0.000 620.000 0.000 0.000 0.000 0.000 0.000 0.000 630.000 0.000 0.000 0.000 0.000 0.000 0.000 640.000 0.000 0.000 0.000 0.000 0.000 0.000 650.000 0.000 0.000 0.000 0.000 0.000 0.000 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 380.00 * 2 L S * 4.6741D-04 390.00 * 2 L S * 9.8793D-04 400.00 * 2 L S * 1.2534D-03 410.00 * 2 L S * 1.2610D-03 420.00 * 2 L ET * 1.0824D-03 430.00 * 2 + + L S + + + + + + + * 7.5365D-04 440.00 * 2 L S * 4.4510D-04 450.00 * 2 L S *-1.9770D-04 460.00 * 2 L TE *-1.1669D-03 470.00 * 2 L S *-1.8274D-03 480.00 * 2 L TE *-3.3805D-03 490.00 * 2 L S *-4.2282D-03 500.00 * 2 L S *-4.3313D-03 510.00 * 2 L S *-4.0551D-03 520.00 * 2 L S *-4.5346D-03 530.00 * 2 + + + + + L+ S + + + *-1.6072D-03 540.00 * 2 L S * 1.2957D-03 550.00 *2 LET * 2.1994D-03 560.00 * LS * 1.0211D-03 570.00 *S * 5.0270D-04 580.00 * * 1.1696D-04 590.00 * * 6.3885D-05 600.00 * * 2.6696D-05 610.00 * *-1.4347D-04 620.00 * *-1.1277D-04 630.00 * + + + + + + + + + *-4.7693D-05 640.00 * *-3.3377D-05 650.00 * *-3.0063D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 2.0244D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 89.122 0.000 0.111 10.767 390.000 0.000 0.000 87.001 0.000 0.144 12.855 400.000 0.000 0.000 85.652 0.000 0.168 14.180 410.000 0.000 0.000 86.744 0.000 0.155 13.101 420.000 0.000 0.000 88.728 0.000 0.127 11.145 430.000 0.000 0.000 90.193 0.000 0.101 9.706 440.000 0.000 0.000 91.026 0.000 0.084 8.890 450.000 0.000 0.000 91.813 0.000 0.069 8.118 460.000 0.000 0.000 92.551 0.000 0.058 7.391 470.000 0.000 0.000 93.176 0.000 0.050 6.774 480.000 0.000 0.000 93.900 0.000 0.042 6.058 490.000 0.000 0.000 94.334 0.000 0.037 5.629 500.000 0.000 0.000 94.429 0.000 0.037 5.534 510.000 0.000 0.000 94.850 0.000 0.034 5.117 520.000 0.000 0.000 95.374 0.000 0.030 4.596 530.000 0.000 0.000 95.002 0.000 0.035 4.962 540.000 0.000 0.000 92.913 0.000 0.058 7.029 550.000 0.000 0.000 88.555 0.000 0.091 11.354 560.000 0.000 0.000 81.148 0.000 0.133 18.720 570.000 0.000 0.000 70.710 0.000 0.191 29.099 580.000 0.000 0.000 53.826 0.000 0.298 45.876 590.000 0.000 0.000 11.314 0.000 0.597 88.090 600.000 0.000 0.000 -1833.226 0.000 14.186 1919.040 610.000 0.000 0.000 0.000 0.000 0.000 0.000 620.000 0.000 0.000 0.000 0.000 0.000 0.000 630.000 0.000 0.000 0.000 0.000 0.000 0.000 640.000 0.000 0.000 0.000 0.000 0.000 0.000 650.000 0.000 0.000 0.000 0.000 0.000 0.000 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 380.00 * 2 L S * 7.2057D-04 390.00 * 2 L S * 9.2125D-04 400.00 * 2 L S * 9.1085D-04 410.00 * 2 L S * 9.6243D-04 420.00 * 2 L S * 7.9689D-04 430.00 * 2 + + L S + + + + + + + * 8.2472D-04 440.00 * 2 L S * 8.6229D-04 450.00 * 2 L S * 7.0400D-04 460.00 * 2 L S * 2.9715D-04 470.00 * 2 L S *-3.6567D-04 480.00 * 2 L TE *-1.9178D-03 490.00 * 2 L S *-2.7325D-03 500.00 * 2 L S *-2.7202D-03 510.00 * 2 L S *-3.6924D-03 520.00 * 2 L TE *-5.6512D-03 530.00 * 2 + + + + + L +S + + + *-2.7362D-03 540.00 * 2 L S * 3.6722D-04 550.00 * 2 L S * 1.9962D-03 560.00 *2 LS * 1.3365D-03 570.00 *S * 9.0910D-04 580.00 * * 5.9820D-04 590.00 * * 4.5832D-04 600.00 * * 3.1194D-04 610.00 * *-2.1611D-05 620.00 * *-6.8388D-05 630.00 * + + + + + + + + + *-3.5958D-05 640.00 * *-2.5206D-05 650.00 * *-2.2589D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 1.8071D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 83.751 0.000 0.176 16.072 390.000 0.000 0.000 80.809 0.000 0.225 18.967 400.000 0.000 0.000 78.972 0.000 0.261 20.767 410.000 0.000 0.000 80.456 0.000 0.242 19.302 420.000 0.000 0.000 83.199 0.000 0.201 16.600 430.000 0.000 0.000 85.265 0.000 0.161 14.575 440.000 0.000 0.000 86.453 0.000 0.134 13.413 450.000 0.000 0.000 87.587 0.000 0.111 12.301 460.000 0.000 0.000 88.660 0.000 0.094 11.246 470.000 0.000 0.000 89.574 0.000 0.082 10.344 480.000 0.000 0.000 90.643 0.000 0.069 9.289 490.000 0.000 0.000 91.286 0.000 0.061 8.652 500.000 0.000 0.000 91.428 0.000 0.061 8.511 510.000 0.000 0.000 92.057 0.000 0.055 7.888 520.000 0.000 0.000 92.844 0.000 0.049 7.107 530.000 0.000 0.000 92.285 0.000 0.058 7.657 540.000 0.000 0.000 89.189 0.000 0.093 10.718 550.000 0.000 0.000 82.960 0.000 0.144 16.896 560.000 0.000 0.000 73.036 0.000 0.201 26.763 570.000 0.000 0.000 60.305 0.000 0.274 39.421 580.000 0.000 0.000 42.316 0.000 0.395 57.289 590.000 0.000 0.000 7.431 0.000 0.660 91.909 600.000 0.000 0.000 -147.961 0.000 1.928 246.032 610.000 0.000 0.000 0.000 0.000 0.000 0.000 620.000 0.000 0.000 0.000 0.000 0.000 0.000 630.000 0.000 0.000 0.000 0.000 0.000 0.000 640.000 0.000 0.000 0.000 0.000 0.000 0.000 650.000 0.000 0.000 0.000 0.000 0.000 0.000 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 380.00 * 2 L S *-7.4010D-04 390.00 * 2 L S *-8.3534D-04 400.00 * 2 L S *-1.0677D-03 410.00 * 2 L S *-1.2027D-03 420.00 * 2 L S *-1.1019D-03 430.00 * 2 + + L S + + + + + + + *-6.6087D-04 440.00 * 2 L S * 5.0894D-05 450.00 * 2 L S * 6.0984D-04 460.00 * 2 L S * 9.4911D-04 470.00 * 2 L S * 1.1926D-03 480.00 * 2 L S * 3.7820D-04 490.00 * 2 L S * 1.0293D-03 500.00 * 2 L S * 2.6782D-04 510.00 * 2 L S *-2.1745D-03 520.00 * 2 L S *-2.1695D-03 530.00 * 2 + + + + +L S + + + + *-1.6320D-03 540.00 * 2 L S *-8.0745D-04 550.00 * 2 L S * 5.9845D-04 560.00 *2 LET * 4.8558D-04 570.00 *S * 3.6911D-04 580.00 * * 1.8276D-04 590.00 * * 6.8643D-06 600.00 * *-3.2794D-05 610.00 * * 1.7297D-04 620.00 * * 2.5565D-06 630.00 * + + + + + + + + + *-1.7140D-05 640.00 * *-1.2080D-05 650.00 * *-1.0607D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 9.4054D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 75.255 0.000 0.297 24.448 390.000 0.000 0.000 71.299 0.000 0.371 28.330 400.000 0.000 0.000 68.900 0.000 0.426 30.674 410.000 0.000 0.000 70.833 0.000 0.399 28.768 420.000 0.000 0.000 74.500 0.000 0.336 25.164 430.000 0.000 0.000 77.345 0.000 0.273 22.382 440.000 0.000 0.000 79.017 0.000 0.230 20.753 450.000 0.000 0.000 80.636 0.000 0.192 19.172 460.000 0.000 0.000 82.188 0.000 0.163 17.649 470.000 0.000 0.000 83.528 0.000 0.143 16.330 480.000 0.000 0.000 85.114 0.000 0.121 14.765 490.000 0.000 0.000 86.080 0.000 0.108 13.812 500.000 0.000 0.000 86.293 0.000 0.107 13.600 510.000 0.000 0.000 87.246 0.000 0.098 12.656 520.000 0.000 0.000 88.451 0.000 0.087 11.462 530.000 0.000 0.000 87.593 0.000 0.103 12.304 540.000 0.000 0.000 82.960 0.000 0.163 16.877 550.000 0.000 0.000 74.182 0.000 0.241 25.577 560.000 0.000 0.000 61.519 0.000 0.317 38.163 570.000 0.000 0.000 47.277 0.000 0.403 52.319 580.000 0.000 0.000 30.217 0.000 0.528 69.255 590.000 0.000 0.000 4.524 0.000 0.753 94.723 600.000 0.000 0.000 -54.365 0.000 1.327 153.037 610.000 0.000 0.000 -171.473 0.000 3.098 268.375 620.000 0.000 0.000 -6034.046 0.000 118.259 6015.787 630.000 0.000 0.000 0.000 0.000 0.000 0.000 640.000 0.000 0.000 0.000 0.000 0.000 0.000 650.000 0.000 0.000 0.000 0.000 0.000 0.000 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 380.00 * 2 L S *-2.1179D-04 390.00 * 2 L S *-6.1431D-04 400.00 * 2 L S *-8.7188D-04 410.00 * 2 L S *-8.8675D-04 420.00 * 2 L S *-7.0655D-04 430.00 * 2 + L+ S + + + + + + + *-2.4386D-04 440.00 * 2 L S * 4.4676D-04 450.00 * 2 L S * 1.2320D-03 460.00 * 2 L S * 2.1358D-03 470.00 * 2 L S * 2.8104D-03 480.00 * 2 L S * 3.3721D-03 490.00 * 2 L S * 4.2192D-03 500.00 * 2 L S * 2.7859D-03 510.00 * 2 L S * 3.1867D-03 520.00 * 2 L S * 3.0764D-03 530.00 * 2+ + + + L + S + + + + * 6.9344D-04 540.00 * 2 L S *-9.5198D-04 550.00 * 2 L S *-4.2115D-04 560.00 * * S *-2.9483D-04 570.00 *2S * 9.3454D-06 580.00 * * 1.5676D-04 590.00 * * 1.5036D-04 600.00 * * 2.2019D-04 610.00 * * 3.6671D-04 620.00 * * 7.3319D-05 630.00 * + + + + + + + + + * 1.7254D-06 640.00 * * 1.1143D-06 650.00 * * 1.3966D-06 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 1.7001D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 66.888 0.000 0.444 32.668 390.000 0.000 0.000 62.263 0.000 0.545 37.192 400.000 0.000 0.000 59.535 0.000 0.620 39.845 410.000 0.000 0.000 61.727 0.000 0.585 37.689 420.000 0.000 0.000 65.990 0.000 0.501 33.509 430.000 0.000 0.000 69.397 0.000 0.413 30.190 440.000 0.000 0.000 71.442 0.000 0.350 28.208 450.000 0.000 0.000 73.452 0.000 0.294 26.255 460.000 0.000 0.000 75.406 0.000 0.251 24.343 470.000 0.000 0.000 77.114 0.000 0.222 22.664 480.000 0.000 0.000 79.165 0.000 0.189 20.646 490.000 0.000 0.000 80.429 0.000 0.169 19.402 500.000 0.000 0.000 80.709 0.000 0.169 19.122 510.000 0.000 0.000 81.969 0.000 0.155 17.876 520.000 0.000 0.000 83.580 0.000 0.139 16.282 530.000 0.000 0.000 82.430 0.000 0.163 17.407 540.000 0.000 0.000 76.386 0.000 0.252 23.362 550.000 0.000 0.000 65.626 0.000 0.358 34.016 560.000 0.000 0.000 51.512 0.000 0.447 48.041 570.000 0.000 0.000 37.341 0.000 0.536 62.124 580.000 0.000 0.000 22.346 0.000 0.657 76.997 590.000 0.000 0.000 3.053 0.000 0.854 96.093 600.000 0.000 0.000 -30.553 0.000 1.255 129.298 610.000 0.000 0.000 -72.291 0.000 2.197 170.094 620.000 0.000 0.000 -188.052 0.000 6.199 281.853 630.000 0.000 0.000 -2818.659 0.000 151.138 2767.522 640.000 0.000 0.000 -3047.692 0.000 213.361 2934.331 650.000 0.000 0.000 -2202.882 0.000 110.708 2192.174 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 380.00 * 2 L S *-8.9601D-04 390.00 * 2 L TE *-1.0147D-03 400.00 * 2L S *-1.2987D-03 410.00 * 2 L S *-1.2867D-03 420.00 * 2 L S *-1.1152D-03 430.00 * + L + S + + + + + + + *-8.2542D-04 440.00 * 2 L S *-5.5530D-04 450.00 * 2 L S *-3.9620D-05 460.00 * 2 L S * 5.4234D-04 470.00 * 2 L S * 7.6950D-04 480.00 * 2 L ET * 2.0418D-03 490.00 * 2 L S * 7.1296D-04 500.00 * 2 L S * 1.6115D-03 510.00 * 2 L ET * 2.2714D-03 520.00 * 2 L S * 2.7693D-03 530.00 * + 2 + + + + S + + + + * 1.3055D-03 540.00 * 2 L S * 1.5090D-04 550.00 * 2 L S *-1.4682D-03 560.00 * L2 S *-1.1092D-03 570.00 *2S *-4.7281D-04 580.00 * *-2.8106D-04 590.00 * *-2.1174D-04 600.00 * *-2.2930D-04 610.00 * *-4.0401D-05 620.00 * * 1.4393D-04 630.00 * + + + + + + + + + * 2.0684D-05 640.00 * * 1.4424D-05 650.00 * * 1.3450D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 1.1424D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 58.649 0.000 0.628 40.723 390.000 0.000 0.000 53.666 0.000 0.758 45.576 400.000 0.000 0.000 50.806 0.000 0.853 48.342 410.000 0.000 0.000 53.098 0.000 0.811 46.091 420.000 0.000 0.000 57.664 0.000 0.706 41.630 430.000 0.000 0.000 61.422 0.000 0.589 37.989 440.000 0.000 0.000 63.725 0.000 0.503 35.772 450.000 0.000 0.000 66.023 0.000 0.426 33.551 460.000 0.000 0.000 68.291 0.000 0.367 31.343 470.000 0.000 0.000 70.300 0.000 0.326 29.374 480.000 0.000 0.000 72.747 0.000 0.280 26.973 490.000 0.000 0.000 74.275 0.000 0.252 25.473 500.000 0.000 0.000 74.615 0.000 0.252 25.133 510.000 0.000 0.000 76.156 0.000 0.232 23.612 520.000 0.000 0.000 78.148 0.000 0.209 21.643 530.000 0.000 0.000 76.722 0.000 0.245 23.033 540.000 0.000 0.000 69.438 0.000 0.369 30.193 550.000 0.000 0.000 57.283 0.000 0.504 42.213 560.000 0.000 0.000 42.737 0.000 0.598 56.665 570.000 0.000 0.000 29.513 0.000 0.683 69.805 580.000 0.000 0.000 16.818 0.000 0.797 82.385 590.000 0.000 0.000 2.164 0.000 0.977 96.859 600.000 0.000 0.000 -19.674 0.000 1.303 118.371 610.000 0.000 0.000 -41.769 0.000 2.047 139.722 620.000 0.000 0.000 -84.460 0.000 4.489 179.971 630.000 0.000 0.000 -207.312 0.000 17.924 289.388 640.000 0.000 0.000 -207.598 0.000 23.434 284.164 650.000 0.000 0.000 -201.686 0.000 16.344 285.342 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 380.00 * 2L S *-4.9979D-04 390.00 * L 2 S *-3.5162D-04 400.00 * L 2 S *-6.5647D-05 410.00 * L 2 S *-3.1559D-04 420.00 * * S *-5.3216D-04 430.00 * + 2 L + S + + + + + + + *-8.0361D-04 440.00 * 2 L S *-1.0495D-03 450.00 * 2 L S *-1.2925D-03 460.00 * 2 L S *-1.4056D-03 470.00 * 2 L S *-1.9874D-03 480.00 * 2 L S *-1.2438D-03 490.00 * 2 L S *-2.4001D-03 500.00 * 2 L S *-1.7650D-03 510.00 * 2 L S *-4.2179D-04 520.00 * 2 L S *-1.6791D-03 530.00 * + 2 + + L + S+ + + + + *-1.3299D-03 540.00 * 2 L S *-8.1929D-04 550.00 * * S *-1.9563D-03 560.00 * L2 S *-1.0762D-03 570.00 *2S *-4.9000D-04 580.00 *S *-1.3749D-04 590.00 * *-1.8268D-04 600.00 * *-1.8274D-04 610.00 * *-4.8925D-05 620.00 * * 1.4276D-05 630.00 * + + + + + + + + + * 3.9758D-05 640.00 * * 2.7886D-05 650.00 * * 2.5562D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 1.0969D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 50.557 0.000 0.864 48.579 390.000 0.000 0.000 45.501 0.000 1.026 53.473 400.000 0.000 0.000 42.671 0.000 1.143 56.186 410.000 0.000 0.000 44.931 0.000 1.096 53.973 420.000 0.000 0.000 49.539 0.000 0.969 49.492 430.000 0.000 0.000 53.442 0.000 0.818 45.740 440.000 0.000 0.000 55.884 0.000 0.704 43.412 450.000 0.000 0.000 58.359 0.000 0.601 41.040 460.000 0.000 0.000 60.838 0.000 0.522 38.640 470.000 0.000 0.000 63.066 0.000 0.467 36.467 480.000 0.000 0.000 65.822 0.000 0.404 33.774 490.000 0.000 0.000 67.567 0.000 0.367 32.067 500.000 0.000 0.000 67.957 0.000 0.366 31.677 510.000 0.000 0.000 69.739 0.000 0.340 29.922 520.000 0.000 0.000 72.070 0.000 0.308 27.622 530.000 0.000 0.000 70.395 0.000 0.358 29.246 540.000 0.000 0.000 62.104 0.000 0.527 37.369 550.000 0.000 0.000 49.168 0.000 0.691 50.141 560.000 0.000 0.000 35.000 0.000 0.782 64.218 570.000 0.000 0.000 23.201 0.000 0.857 75.942 580.000 0.000 0.000 12.731 0.000 0.964 86.305 590.000 0.000 0.000 1.571 0.000 1.132 97.297 600.000 0.000 0.000 -13.456 0.000 1.423 112.033 610.000 0.000 0.000 -26.973 0.000 2.110 124.863 620.000 0.000 0.000 -49.173 0.000 4.173 145.000 630.000 0.000 0.000 -93.479 0.000 12.904 180.574 640.000 0.000 0.000 -93.069 0.000 16.774 176.295 650.000 0.000 0.000 -91.977 0.000 11.900 180.076 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 380.00 * L 2 S *-4.3497D-04 390.00 * L 2 S *-5.0791D-05 400.00 * L 2 S * 1.9675D-04 410.00 * L 2 S * 1.0358D-04 420.00 * L 2 S *-6.5036D-05 430.00 * + L 2 + S + + + + + + + *-4.7493D-04 440.00 * L2 S *-1.0254D-03 450.00 * 2L S *-1.5033D-03 460.00 * 2 L S *-1.7618D-03 470.00 * 2 L S *-2.4841D-03 480.00 * 2 L S *-1.7635D-03 490.00 * 2 L S *-2.2633D-03 500.00 * 2 L S *-1.1858D-03 510.00 * 2 L S *-1.7210D-03 520.00 * 2 L TE *-2.0741D-03 530.00 * + 2 + L+ + S + + + + + *-3.1861D-03 540.00 * 2 L S *-2.8459D-03 550.00 * L 2 S *-1.8077D-03 560.00 *L 2 S *-1.0274D-03 570.00 * S *-3.6351D-04 580.00 *S *-2.3946D-05 590.00 * * 3.2052D-05 600.00 * * 5.7367D-05 610.00 * * 4.0213D-05 620.00 * * 1.8412D-04 630.00 * + + + + + + + + + * 5.8983D-05 640.00 * * 4.1558D-05 650.00 * * 3.7747D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 1.4239D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 42.645 0.000 1.178 56.177 390.000 0.000 0.000 37.770 0.000 1.377 60.854 400.000 0.000 0.000 35.106 0.000 1.521 63.373 410.000 0.000 0.000 37.226 0.000 1.468 61.306 420.000 0.000 0.000 41.645 0.000 1.316 57.039 430.000 0.000 0.000 45.493 0.000 1.126 53.381 440.000 0.000 0.000 47.954 0.000 0.977 51.070 450.000 0.000 0.000 50.486 0.000 0.840 48.674 460.000 0.000 0.000 53.062 0.000 0.736 46.202 470.000 0.000 0.000 55.411 0.000 0.663 43.926 480.000 0.000 0.000 58.365 0.000 0.579 41.056 490.000 0.000 0.000 60.262 0.000 0.529 39.209 500.000 0.000 0.000 60.688 0.000 0.529 38.783 510.000 0.000 0.000 62.653 0.000 0.494 36.853 520.000 0.000 0.000 65.260 0.000 0.450 34.290 530.000 0.000 0.000 63.379 0.000 0.522 36.099 540.000 0.000 0.000 54.388 0.000 0.746 44.866 550.000 0.000 0.000 41.309 0.000 0.939 57.752 560.000 0.000 0.000 28.157 0.000 1.017 70.827 570.000 0.000 0.000 18.028 0.000 1.076 80.896 580.000 0.000 0.000 9.601 0.000 1.175 89.225 590.000 0.000 0.000 1.149 0.000 1.338 97.513 600.000 0.000 0.000 -9.447 0.000 1.615 107.832 610.000 0.000 0.000 -18.272 0.000 2.311 115.961 620.000 0.000 0.000 -31.448 0.000 4.315 127.134 630.000 0.000 0.000 -53.434 0.000 11.925 141.509 640.000 0.000 0.000 -52.958 0.000 15.431 137.527 650.000 0.000 0.000 -52.818 0.000 11.048 141.770 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 380.00 * L 2 S *-3.1184D-04 390.00 * L 2 S *-2.2039D-04 400.00 * L 2 S *-1.1452D-04 410.00 * L 2 S *-1.2864D-04 420.00 * L 2 S *-2.1042D-04 430.00 * + 2 + S + + + + + + + *-5.4189D-04 440.00 * L 2 S *-9.9577D-04 450.00 * L 2 S *-1.1967D-03 460.00 * L 2 S *-1.1570D-03 470.00 * L 2 S *-1.1502D-03 480.00 * 2L S *-3.3959D-04 490.00 * 2 L S * 1.0085D-03 500.00 * 2 L S * 9.4130D-04 510.00 * 2 L S * 2.8088D-04 520.00 * 2 L S * 7.0994D-04 530.00 * + 2+ L + + S + + + + + *-6.7050D-04 540.00 * L 2 S *-1.4674D-03 550.00 * L 2 TE *-1.4512D-03 560.00 *L 2S *-9.9159D-04 570.00 * 2S *-4.1151D-04 580.00 *S *-1.4973D-04 590.00 * * 2.8223D-05 600.00 * *-1.0741D-05 610.00 * * 2.6499D-05 620.00 * * 1.5349D-04 630.00 * + + + + + + + + + * 7.8526D-05 640.00 * * 5.5621D-05 650.00 * * 5.0101D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 7.3695D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 34.926 0.000 1.616 63.458 390.000 0.000 0.000 30.458 0.000 1.860 67.682 400.000 0.000 0.000 28.071 0.000 2.037 69.891 410.000 0.000 0.000 29.963 0.000 1.979 68.058 420.000 0.000 0.000 33.991 0.000 1.800 64.210 430.000 0.000 0.000 37.596 0.000 1.559 60.845 440.000 0.000 0.000 39.953 0.000 1.363 58.684 450.000 0.000 0.000 42.416 0.000 1.182 56.402 460.000 0.000 0.000 44.960 0.000 1.045 53.995 470.000 0.000 0.000 47.317 0.000 0.948 51.735 480.000 0.000 0.000 50.332 0.000 0.837 48.832 490.000 0.000 0.000 52.299 0.000 0.768 46.933 500.000 0.000 0.000 52.743 0.000 0.770 46.487 510.000 0.000 0.000 54.810 0.000 0.723 44.467 520.000 0.000 0.000 57.595 0.000 0.666 41.739 530.000 0.000 0.000 55.575 0.000 0.766 43.659 540.000 0.000 0.000 46.280 0.000 1.063 52.656 550.000 0.000 0.000 33.712 0.000 1.284 65.005 560.000 0.000 0.000 22.076 0.000 1.336 76.589 570.000 0.000 0.000 13.719 0.000 1.372 84.909 580.000 0.000 0.000 7.131 0.000 1.462 91.407 590.000 0.000 0.000 0.833 0.000 1.626 97.541 600.000 0.000 0.000 -6.654 0.000 1.905 104.748 610.000 0.000 0.000 -12.555 0.000 2.661 109.894 620.000 0.000 0.000 -20.809 0.000 4.783 116.026 630.000 0.000 0.000 -33.041 0.000 12.354 120.687 640.000 0.000 0.000 -32.575 0.000 15.902 116.673 650.000 0.000 0.000 -32.761 0.000 11.480 121.280 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 380.00 * L 2 S *-6.5828D-05 390.00 * L 2 S *-1.3429D-04 400.00 * L 2 S * 1.4935D-05 410.00 * L 2 S * 2.4033D-05 420.00 * L 2 S * 1.1117D-04 430.00 * L + 2 + S + + + + + + + *-9.5344D-05 440.00 * L 2 S *-5.3443D-04 450.00 * L 2 S *-5.1402D-04 460.00 * L 2 S *-4.6987D-04 470.00 * L 2 S * 1.9033D-05 480.00 * L 2 S * 2.6002D-04 490.00 * L 2 S * 1.5480D-03 500.00 * L 2 S * 1.1542D-03 510.00 * L 2 S * 1.3641D-03 520.00 * L2 ET * 2.3204D-03 530.00 * + L+2 + + + + + + + * 9.0407D-04 540.00 * L 2 S *-4.1238D-04 550.00 * L 2 S *-9.5582D-04 560.00 *L 2TE *-7.6341D-04 570.00 * 2S *-4.9763D-04 580.00 *S *-1.4887D-04 590.00 * *-1.1047D-04 600.00 * *-9.4440D-05 610.00 * * 7.2202D-06 620.00 * * 2.1767D-05 630.00 * + + + + + + + + + * 9.8522D-05 640.00 * * 7.0280D-05 650.00 * * 6.2685D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 7.5065D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 27.501 0.000 2.261 70.239 390.000 0.000 0.000 23.628 0.000 2.563 73.809 400.000 0.000 0.000 21.603 0.000 2.785 75.611 410.000 0.000 0.000 23.200 0.000 2.722 74.077 420.000 0.000 0.000 26.670 0.000 2.509 70.821 430.000 0.000 0.000 29.863 0.000 2.199 67.938 440.000 0.000 0.000 31.996 0.000 1.939 66.065 450.000 0.000 0.000 34.261 0.000 1.696 64.042 460.000 0.000 0.000 36.637 0.000 1.512 61.851 470.000 0.000 0.000 38.871 0.000 1.384 59.744 480.000 0.000 0.000 41.782 0.000 1.234 56.984 490.000 0.000 0.000 43.714 0.000 1.141 55.145 500.000 0.000 0.000 44.151 0.000 1.145 54.704 510.000 0.000 0.000 46.213 0.000 1.083 52.704 520.000 0.000 0.000 49.037 0.000 1.007 49.956 530.000 0.000 0.000 46.975 0.000 1.151 51.875 540.000 0.000 0.000 37.876 0.000 1.546 60.578 550.000 0.000 0.000 26.467 0.000 1.790 71.742 560.000 0.000 0.000 16.710 0.000 1.796 81.494 570.000 0.000 0.000 10.124 0.000 1.799 88.078 580.000 0.000 0.000 5.159 0.000 1.879 92.962 590.000 0.000 0.000 0.591 0.000 2.051 97.358 600.000 0.000 0.000 -4.621 0.000 2.351 102.270 610.000 0.000 0.000 -8.561 0.000 3.223 105.338 620.000 0.000 0.000 -13.800 0.000 5.635 108.165 630.000 0.000 0.000 -20.838 0.000 13.842 106.997 640.000 0.000 0.000 -20.399 0.000 17.691 102.708 650.000 0.000 0.000 -20.719 0.000 12.899 107.820 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 380.00 * L 2 S * 5.3415D-04 390.00 * L 2 S * 5.5922D-04 400.00 * L 2 S * 7.1109D-04 410.00 * L 2 S * 7.3111D-04 420.00 * L 2 S * 5.5661D-04 430.00 * L + + S + + + + + + + * 2.8428D-04 440.00 * L 2 S * 1.7004D-05 450.00 * L 2 S * 7.3066D-05 460.00 *1 L 2 S *-4.1396D-05 470.00 *1 L 2 S * 1.5232D-04 480.00 *1 L 2 S *-1.7779D-04 490.00 *1 L 2 S * 2.4565D-04 500.00 * L 2 S * 1.5137D-04 510.00 * L 2 S * 6.0875D-04 520.00 * L 2 S * 7.6802D-04 530.00 * + L + 2 + S + + + + + + * 5.5695D-04 540.00 * L 2 S * 5.3112D-04 550.00 * L 2 S * 2.4677D-04 560.00 * 2S * 1.7356D-04 570.00 * S * 2.5429D-04 580.00 *S * 2.1220D-04 590.00 * * 1.8405D-04 600.00 * * 1.9180D-04 610.00 * * 1.7701D-04 620.00 * * 1.8769D-04 630.00 * + + + + + + + + + * 1.1918D-04 640.00 * * 8.5891D-05 650.00 * * 7.5593D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 3.9673D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 20.565 0.000 3.264 76.171 390.000 0.000 0.000 17.423 0.000 3.649 78.928 400.000 0.000 0.000 15.812 0.000 3.935 80.253 410.000 0.000 0.000 17.074 0.000 3.868 79.058 420.000 0.000 0.000 19.871 0.000 3.609 76.521 430.000 0.000 0.000 22.516 0.000 3.202 74.283 440.000 0.000 0.000 24.323 0.000 2.846 72.831 450.000 0.000 0.000 26.272 0.000 2.511 71.216 460.000 0.000 0.000 28.346 0.000 2.259 69.395 470.000 0.000 0.000 30.325 0.000 2.085 67.590 480.000 0.000 0.000 32.951 0.000 1.878 65.171 490.000 0.000 0.000 34.725 0.000 1.750 63.525 500.000 0.000 0.000 35.126 0.000 1.759 63.115 510.000 0.000 0.000 37.049 0.000 1.677 61.274 520.000 0.000 0.000 39.730 0.000 1.575 58.695 530.000 0.000 0.000 37.754 0.000 1.785 60.461 540.000 0.000 0.000 29.427 0.000 2.319 68.254 550.000 0.000 0.000 19.757 0.000 2.580 77.663 560.000 0.000 0.000 12.077 0.000 2.506 85.417 570.000 0.000 0.000 7.163 0.000 2.457 90.379 580.000 0.000 0.000 3.593 0.000 2.526 93.881 590.000 0.000 0.000 0.406 0.000 2.717 96.878 600.000 0.000 0.000 -3.118 0.000 3.062 100.055 610.000 0.000 0.000 -5.691 0.000 4.137 101.555 620.000 0.000 0.000 -8.965 0.000 7.068 101.897 630.000 0.000 0.000 -12.939 0.000 16.593 96.346 640.000 0.000 0.000 -12.538 0.000 20.992 91.546 650.000 0.000 0.000 -12.905 0.000 15.511 97.394 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 380.00 *1 L 2 S * 7.9107D-04 390.00 *1L 2 S * 1.3126D-03 400.00 *1L 2 S * 1.4293D-03 410.00 *1L 2 ET * 1.1963D-03 420.00 *1 L 2 ET * 7.0825D-04 430.00 *1 L + +2 S + + + + + + + * 3.0075D-04 440.00 *1 L 2 S *-5.4230D-05 450.00 *1 L 2 S *-6.4596D-04 460.00 *1 L 2 S *-1.5109D-03 470.00 *1 L 2 S *-2.2555D-03 480.00 *1 L 2 TE *-3.8320D-03 490.00 *1 L 2 S *-4.7920D-03 500.00 *1 L 2 S *-4.7237D-03 510.00 *1 L 2 TE *-4.8147D-03 520.00 *1 L 2 S *-5.0962D-03 530.00 *1 + + 2 + TE + + + + + + *-3.2050D-03 540.00 * L 2 S * 2.8914D-04 550.00 *L 2 S * 1.3319D-03 560.00 * 2S * 1.2548D-03 570.00 * S * 7.7127D-04 580.00 *S * 4.4272D-04 590.00 * * 3.6925D-04 600.00 * * 2.2931D-04 610.00 * * 1.2956D-04 620.00 * * 5.0399D-05 630.00 * + + + + + + + + + * 1.4142D-04 640.00 * * 1.0351D-04 650.00 * * 8.9311D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 2.3043D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 14.336 0.000 4.944 80.720 390.000 0.000 0.000 11.988 0.000 5.455 82.557 400.000 0.000 0.000 10.803 0.000 5.842 83.355 410.000 0.000 0.000 11.721 0.000 5.769 82.509 420.000 0.000 0.000 13.795 0.000 5.444 80.761 430.000 0.000 0.000 15.812 0.000 4.885 79.303 440.000 0.000 0.000 17.222 0.000 4.379 78.399 450.000 0.000 0.000 18.766 0.000 3.898 77.336 460.000 0.000 0.000 20.429 0.000 3.538 76.033 470.000 0.000 0.000 22.037 0.000 3.292 74.671 480.000 0.000 0.000 24.210 0.000 2.998 72.792 490.000 0.000 0.000 25.703 0.000 2.814 71.483 500.000 0.000 0.000 26.039 0.000 2.833 71.128 510.000 0.000 0.000 27.681 0.000 2.722 69.597 520.000 0.000 0.000 30.011 0.000 2.586 67.403 530.000 0.000 0.000 28.270 0.000 2.904 68.825 540.000 0.000 0.000 21.289 0.000 3.645 75.066 550.000 0.000 0.000 13.775 0.000 3.909 82.316 560.000 0.000 0.000 8.195 0.000 3.695 88.110 570.000 0.000 0.000 4.779 0.000 3.561 91.660 580.000 0.000 0.000 2.367 0.000 3.616 94.017 590.000 0.000 0.000 0.264 0.000 3.843 95.893 600.000 0.000 0.000 -2.003 0.000 4.275 97.728 610.000 0.000 0.000 -3.609 0.000 5.700 97.909 620.000 0.000 0.000 -5.558 0.000 9.520 96.038 630.000 0.000 0.000 -7.630 0.000 21.260 86.370 640.000 0.000 0.000 -7.279 0.000 26.480 80.799 650.000 0.000 0.000 -7.643 0.000 19.959 87.684 1 COMPARISON SPECTRA NUMBER 13 RESIDUAL 380.00 *1L 2 S * 1.0110D-03 390.00 *L1 2 S * 1.1332D-03 400.00 *L1 2 S * 1.0202D-03 410.00 *L1 2 S * 9.8773D-04 420.00 * * 2 S * 6.6214D-04 430.00 * * + + 2 S + + + + + + + * 5.9964D-04 440.00 * 1L 2 S * 7.7792D-04 450.00 * 1 L 2 S * 7.1325D-04 460.00 * 1 L 2 S * 4.2815D-04 470.00 * 1 L 2 S * 3.7758D-05 480.00 * 1 L 2 S *-9.8918D-04 490.00 * 1 L 2 S *-2.1194D-03 500.00 * 1 L 2 S *-1.9926D-03 510.00 * 1 L 2 TE *-2.3935D-03 520.00 *1 L 2 S *-2.6928D-03 530.00 *1 L + + 2 + S + + + + + + *-9.5581D-04 540.00 *1 L 2 S * 1.7892D-03 550.00 *L 2 S * 2.1133D-03 560.00 * 2S * 1.7611D-03 570.00 * S * 1.0053D-03 580.00 *S * 4.5686D-04 590.00 * * 2.5627D-04 600.00 * * 2.7806D-04 610.00 * * 1.5027D-04 620.00 * * 1.0670D-04 630.00 * + + + + + + + + + * 1.6606D-04 640.00 * * 1.2437D-04 650.00 * * 1.0425D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 13 = 1.2706D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 9.340 0.000 7.773 82.887 390.000 0.000 0.000 7.720 0.000 8.479 83.801 400.000 0.000 0.000 6.912 0.000 9.022 84.066 410.000 0.000 0.000 7.529 0.000 8.943 83.528 420.000 0.000 0.000 8.945 0.000 8.519 82.536 430.000 0.000 0.000 10.362 0.000 7.726 81.912 440.000 0.000 0.000 11.379 0.000 6.982 81.639 450.000 0.000 0.000 12.506 0.000 6.269 81.226 460.000 0.000 0.000 13.729 0.000 5.737 80.534 470.000 0.000 0.000 14.923 0.000 5.380 79.697 480.000 0.000 0.000 16.562 0.000 4.951 78.488 490.000 0.000 0.000 17.706 0.000 4.679 77.615 500.000 0.000 0.000 17.960 0.000 4.716 77.324 510.000 0.000 0.000 19.230 0.000 4.564 76.206 520.000 0.000 0.000 21.062 0.000 4.380 74.558 530.000 0.000 0.000 19.665 0.000 4.876 75.459 540.000 0.000 0.000 14.346 0.000 5.928 79.726 550.000 0.000 0.000 9.006 0.000 6.168 84.826 560.000 0.000 0.000 5.254 0.000 5.716 89.030 570.000 0.000 0.000 3.028 0.000 5.445 91.527 580.000 0.000 0.000 1.486 0.000 5.479 93.035 590.000 0.000 0.000 0.164 0.000 5.772 94.063 600.000 0.000 0.000 -1.234 0.000 6.355 94.879 610.000 0.000 0.000 -2.195 0.000 8.364 93.830 620.000 0.000 0.000 -3.293 0.000 13.613 89.680 630.000 0.000 0.000 -4.243 0.000 28.535 75.708 640.000 0.000 0.000 -3.957 0.000 34.737 69.220 650.000 0.000 0.000 -4.276 0.000 26.951 77.325 1 COMPARISON SPECTRA NUMBER 14 RESIDUAL 380.00 *L 1 2 S *-6.3936D-05 390.00 *L 1 2 S *-7.8785D-04 400.00 * 1 2 S *-1.3161D-03 410.00 *L 1 2 S *-1.1491D-03 420.00 *L 1 2 S *-5.6584D-04 430.00 *L 1 + + 2 S + + + + + + + * 4.4238D-04 440.00 * L1 2 S * 1.6137D-03 450.00 * L1 2 S * 2.4603D-03 460.00 * L1 2 S * 3.5407D-03 470.00 * L1 2 S * 4.6329D-03 480.00 * * 2 ET * 5.4042D-03 490.00 * 1L 2 ET * 6.1771D-03 500.00 * 1L 2 S * 5.6829D-03 510.00 * 1L 2 ET * 5.4459D-03 520.00 * 1L 2 ET * 5.3082D-03 530.00 * 1L + + 2 +S + + + + + + * 5.5502D-03 540.00 *L1 2 S * 1.7654D-03 550.00 *1 2 ET * 1.8167D-03 560.00 * 2S * 6.9804D-04 570.00 * S *-2.1133D-04 580.00 *S *-5.6478D-04 590.00 * *-5.9954D-04 600.00 * *-5.7481D-04 610.00 * *-6.5810D-04 620.00 * *-7.3535D-04 630.00 * + + + + + + + + + *-6.9917D-04 640.00 * *-5.4406D-04 650.00 * *-4.7513D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 14 = 3.0703D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 5.333 0.000 13.348 81.319 390.000 0.000 0.000 4.357 0.000 14.389 81.254 400.000 0.000 0.000 3.873 0.000 15.201 80.926 410.000 0.000 0.000 4.231 0.000 15.115 80.655 420.000 0.000 0.000 5.071 0.000 14.525 80.404 430.000 0.000 0.000 5.943 0.000 13.328 80.729 440.000 0.000 0.000 6.590 0.000 12.162 81.247 450.000 0.000 0.000 7.316 0.000 11.030 81.654 460.000 0.000 0.000 8.106 0.000 10.188 81.706 470.000 0.000 0.000 8.880 0.000 9.628 81.491 480.000 0.000 0.000 9.958 0.000 8.952 81.090 490.000 0.000 0.000 10.722 0.000 8.521 80.757 500.000 0.000 0.000 10.884 0.000 8.595 80.520 510.000 0.000 0.000 11.733 0.000 8.375 79.892 520.000 0.000 0.000 12.974 0.000 8.113 78.913 530.000 0.000 0.000 11.991 0.000 8.942 79.066 540.000 0.000 0.000 8.480 0.000 10.540 80.980 550.000 0.000 0.000 5.196 0.000 10.703 84.101 560.000 0.000 0.000 2.995 0.000 9.800 87.205 570.000 0.000 0.000 1.714 0.000 9.270 89.017 580.000 0.000 0.000 0.836 0.000 9.266 89.898 590.000 0.000 0.000 0.092 0.000 9.690 90.218 600.000 0.000 0.000 -0.682 0.000 10.564 90.118 610.000 0.000 0.000 -1.191 0.000 13.657 87.534 620.000 0.000 0.000 -1.717 0.000 21.351 80.366 630.000 0.000 0.000 -2.005 0.000 40.545 61.460 640.000 0.000 0.000 -1.803 0.000 47.605 54.198 650.000 0.000 0.000 -2.040 0.000 38.663 63.377 1 COMPARISON SPECTRA NUMBER 15 RESIDUAL 380.00 * 2 1 S *-2.9627D-03 390.00 * 2 1 S *-3.4111D-03 400.00 * 2 1 S *-3.0097D-03 410.00 * 2 1 S *-1.9640D-03 420.00 * 2 1 S *-3.1260D-04 430.00 * 2 + 1+ S + + + + + + + * 2.8974D-04 440.00 * 2 1 S * 8.2537D-05 450.00 * 2 1 S *-7.3732D-04 460.00 * 2 1 S *-1.4208D-03 470.00 * 2 1 S *-1.4906D-03 480.00 * 2 1 S *-8.6121D-04 490.00 * 2 1 S *-4.5682D-04 500.00 * 2 1 S *-4.9345D-04 510.00 * 2 1 S * 1.2209D-03 520.00 * 2 1 ET * 2.8567D-03 530.00 * 2 + 1 + S + + + + + + + * 2.3451D-03 540.00 * 2 1 S *-9.4814D-04 550.00 * 2 1 TE *-3.7682D-03 560.00 * 21 S *-3.4154D-03 570.00 ** S *-2.0790D-03 580.00 *S *-9.0761D-04 590.00 * *-2.3788D-04 600.00 * * 1.0087D-04 610.00 * * 1.6896D-04 620.00 * * 2.2542D-04 630.00 * + + + + + + + + + * 2.6824D-04 640.00 * * 3.1733D-04 650.00 * * 2.7966D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 15 = 1.8288D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 0.357 0.000 71.173 28.471 390.000 0.000 0.000 0.276 0.000 72.749 26.975 400.000 0.000 0.000 0.236 0.000 73.923 25.841 410.000 0.000 0.000 0.259 0.000 73.861 25.880 420.000 0.000 0.000 0.320 0.000 73.107 26.573 430.000 0.000 0.000 0.399 0.000 71.259 28.342 440.000 0.000 0.000 0.470 0.000 69.183 30.346 450.000 0.000 0.000 0.557 0.000 66.915 32.528 460.000 0.000 0.000 0.650 0.000 65.080 34.271 470.000 0.000 0.000 0.738 0.000 63.803 35.458 480.000 0.000 0.000 0.868 0.000 62.161 36.972 490.000 0.000 0.000 0.964 0.000 61.047 37.989 500.000 0.000 0.000 0.974 0.000 61.312 37.714 510.000 0.000 0.000 1.069 0.000 60.829 38.102 520.000 0.000 0.000 1.210 0.000 60.287 38.503 530.000 0.000 0.000 1.053 0.000 62.602 36.345 540.000 0.000 0.000 0.667 0.000 66.024 33.309 550.000 0.000 0.000 0.400 0.000 65.700 33.900 560.000 0.000 0.000 0.241 0.000 62.968 36.791 570.000 0.000 0.000 0.142 0.000 61.242 38.616 580.000 0.000 0.000 0.069 0.000 61.043 38.887 590.000 0.000 0.000 0.007 0.000 62.055 37.937 600.000 0.000 0.000 -0.052 0.000 64.130 35.922 610.000 0.000 0.000 -0.077 0.000 70.435 29.642 620.000 0.000 0.000 -0.081 0.000 80.247 19.834 630.000 0.000 0.000 -0.056 0.000 90.999 9.058 640.000 0.000 0.000 -0.044 0.000 93.085 6.959 650.000 0.000 0.000 -0.060 0.000 90.336 9.723 1 COMPARISON SPECTRA NUMBER 16 RESIDUAL 380.00 *2 1 S * 2.1509D-03 390.00 *2 1 S * 2.5562D-03 400.00 *2 1S * 2.3168D-03 410.00 *2 1 S * 1.5112D-03 420.00 *2 1S * 2.2523D-04 430.00 *2 + + 1S + + + + + + + *-3.3222D-04 440.00 *2 1 S *-3.1042D-04 450.00 * 2 1 S * 2.3160D-04 460.00 * 2 1 S * 6.6635D-04 470.00 * 2 1 S * 6.2503D-04 480.00 * 2 1 S * 1.7457D-04 490.00 * 2 1 S *-1.4806D-04 500.00 * 2 1 S *-6.4678D-05 510.00 * 2 1 S *-1.3151D-03 520.00 * 2 1 TE *-2.5254D-03 530.00 *2 + 1+S + + + + + + + *-2.3306D-03 540.00 *2 1S * 3.6230D-04 550.00 * *T * 2.4486D-03 560.00 * S * 2.3481D-03 570.00 * S * 1.5127D-03 580.00 *S * 7.1361D-04 590.00 * * 2.2469D-04 600.00 * *-3.2365D-05 610.00 * *-6.1399D-05 620.00 * *-8.9977D-05 630.00 * + + + + + + + + + *-1.3372D-04 640.00 * *-1.8574D-04 650.00 * *-1.6382D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 16 = 1.3606D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 0.058 0.000 93.886 6.056 390.000 0.000 0.000 0.044 0.000 94.317 5.639 400.000 0.000 0.000 0.037 0.000 94.629 5.334 410.000 0.000 0.000 0.041 0.000 94.614 5.345 420.000 0.000 0.000 0.051 0.000 94.415 5.534 430.000 0.000 0.000 0.065 0.000 93.913 6.023 440.000 0.000 0.000 0.078 0.000 93.321 6.600 450.000 0.000 0.000 0.095 0.000 92.644 7.261 460.000 0.000 0.000 0.113 0.000 92.069 7.818 470.000 0.000 0.000 0.131 0.000 91.656 8.213 480.000 0.000 0.000 0.157 0.000 91.106 8.737 490.000 0.000 0.000 0.177 0.000 90.720 9.103 500.000 0.000 0.000 0.178 0.000 90.815 9.007 510.000 0.000 0.000 0.196 0.000 90.648 9.155 520.000 0.000 0.000 0.224 0.000 90.461 9.316 530.000 0.000 0.000 0.189 0.000 91.267 8.544 540.000 0.000 0.000 0.115 0.000 92.371 7.514 550.000 0.000 0.000 0.069 0.000 92.255 7.675 560.000 0.000 0.000 0.043 0.000 91.351 8.606 570.000 0.000 0.000 0.026 0.000 90.748 9.226 580.000 0.000 0.000 0.013 0.000 90.674 9.314 590.000 0.000 0.000 0.001 0.000 91.026 8.973 600.000 0.000 0.000 -0.009 0.000 91.725 8.284 610.000 0.000 0.000 -0.013 0.000 93.657 6.355 620.000 0.000 0.000 -0.012 0.000 96.179 3.833 630.000 0.000 0.000 -0.008 0.000 98.428 1.580 640.000 0.000 0.000 -0.006 0.000 98.815 1.191 650.000 0.000 0.000 -0.008 0.000 98.302 1.706