SS QQQQ U U AAA DDDD S S Q Q U U A A D D S Q Q U U A A D D SS Q Q U U AAAAA D D S Q Q U U A A D D S Q Q U U A A D D S S Q Q Q U U A A D D SS QQQQ UUU A A DDDD Q Titrace Tomáš Syrový METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* ABSENT ABSENT NAP ABSENT H ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 NAP(1)H(1).................... 10.5000 VARY VARY NUMBER OF METALS = 0 NUMBER OF LIGANDS = 1 NUMBER OF COMPLEXES = 1 NUMBER OF CONSTANT TO BE VARIED = 1 NUMBER OF SETS OF MOLAR ABSORPTIVITIES TO BE FOUND = 2 THE FOLLOWING#MOL. ABS. OF THE COMPONENT(S) WILL BE VARIED. I.E... NAP 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 256.8 TO 291.6 AT 1.2 INTERVALS ABSORBANCE MATRIX FOR 19 SOLUTIONS AND 30 WAVELENGTHES SOLN. A B S O R B A N C E M E A S U R E D 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1 0.1923 0.2116 0.2308 0.2456 0.2535 0.2598 0.2713 0.2913 0.3145 0.3408 0.3700 0.3886 0.3862 0.3745 0.3690 0.3784 0.3961 0.4113 0.4312 0.4539 0.4552 0.4208 0.3723 0.3335 0.3170 0.3163 0.3146 0.3079 0.3102 0.3045 2 0.1916 0.2103 0.2293 0.2439 0.2515 0.2576 0.2692 0.2887 0.3114 0.3370 0.3659 0.3836 0.3814 0.3702 0.3644 0.3735 0.3908 0.4062 0.4254 0.4484 0.4499 0.4168 0.3692 0.3311 0.3139 0.3131 0.3113 0.3050 0.3069 0.3017 3 0.1894 0.2077 0.2263 0.2407 0.2486 0.2546 0.2652 0.2840 0.3065 0.3314 0.3592 0.3776 0.3769 0.3660 0.3603 0.3692 0.3856 0.4006 0.4194 0.4419 0.4447 0.4148 0.3689 0.3305 0.3127 0.3106 0.3087 0.3023 0.3037 0.2993 4 0.1875 0.2051 0.2234 0.2375 0.2454 0.2513 0.2616 0.2796 0.3011 0.3257 0.3531 0.3719 0.3719 0.3622 0.3561 0.3639 0.3799 0.3944 0.4128 0.4351 0.4390 0.4106 0.3666 0.3286 0.3100 0.3071 0.3051 0.2991 0.3004 0.2957 5 0.1857 0.2028 0.2204 0.2347 0.2424 0.2484 0.2583 0.2758 0.2969 0.3212 0.3484 0.3668 0.3673 0.3576 0.3513 0.3584 0.3739 0.3882 0.4065 0.4281 0.4330 0.4061 0.3632 0.3257 0.3068 0.3035 0.3012 0.2950 0.2963 0.2921 6 0.1845 0.2011 0.2186 0.2325 0.2405 0.2463 0.2558 0.2728 0.2937 0.3170 0.3436 0.3622 0.3634 0.3545 0.3482 0.3543 0.3688 0.3830 0.4005 0.4220 0.4278 0.4033 0.3614 0.3241 0.3044 0.3002 0.2980 0.2919 0.2926 0.2889 7 0.1828 0.1986 0.2156 0.2296 0.2372 0.2428 0.2521 0.2683 0.2887 0.3115 0.3382 0.3566 0.3584 0.3498 0.3434 0.3489 0.3633 0.3773 0.3946 0.4157 0.4226 0.3992 0.3588 0.3219 0.3018 0.2969 0.2949 0.2889 0.2894 0.2859 8 0.1798 0.1956 0.2122 0.2259 0.2336 0.2393 0.2479 0.2638 0.2837 0.3059 0.3316 0.3508 0.3535 0.3454 0.3390 0.3441 0.3579 0.3716 0.3886 0.4096 0.4169 0.3958 0.3570 0.3201 0.2993 0.2936 0.2912 0.2860 0.2861 0.2828 9 0.1777 0.1930 0.2091 0.2226 0.2304 0.2358 0.2442 0.2595 0.2786 0.3007 0.3264 0.3454 0.3488 0.3413 0.3348 0.3403 0.3536 0.3669 0.3836 0.4041 0.4123 0.3933 0.3558 0.3188 0.2972 0.2912 0.2889 0.2831 0.2831 0.2803 10 0.1756 0.1905 0.2064 0.2197 0.2276 0.2329 0.2408 0.2555 0.2746 0.2957 0.3208 0.3400 0.3440 0.3368 0.3301 0.3343 0.3470 0.3605 0.3766 0.3969 0.4058 0.3881 0.3515 0.3152 0.2935 0.2869 0.2846 0.2792 0.2790 0.2763 11 0.1740 0.1885 0.2038 0.2170 0.2247 0.2301 0.2378 0.2520 0.2703 0.2913 0.3161 0.3353 0.3397 0.3330 0.3262 0.3299 0.3419 0.3552 0.3712 0.3910 0.4008 0.3841 0.3488 0.3130 0.2907 0.2834 0.2814 0.2759 0.2757 0.2733 12 0.1721 0.1860 0.2013 0.2143 0.2219 0.2274 0.2346 0.2484 0.2664 0.2872 0.3111 0.3304 0.3352 0.3288 0.3221 0.3253 0.3371 0.3503 0.3656 0.3857 0.3956 0.3802 0.3458 0.3102 0.2879 0.2803 0.2781 0.2728 0.2723 0.2702 13 0.1702 0.1837 0.1988 0.2119 0.2193 0.2244 0.2315 0.2449 0.2629 0.2829 0.3066 0.3259 0.3313 0.3249 0.3183 0.3209 0.3327 0.3455 0.3607 0.3804 0.3907 0.3763 0.3429 0.3076 0.2850 0.2771 0.2748 0.2697 0.2688 0.2671 14 0.1688 0.1823 0.1966 0.2096 0.2170 0.2221 0.2287 0.2420 0.2593 0.2793 0.3025 0.3220 0.3274 0.3215 0.3148 0.3172 0.3283 0.3412 0.3559 0.3750 0.3860 0.3726 0.3399 0.3054 0.2826 0.2745 0.2721 0.2669 0.2661 0.2647 15 0.1672 0.1801 0.1944 0.2072 0.2146 0.2195 0.2263 0.2390 0.2559 0.2754 0.2983 0.3174 0.3233 0.3178 0.3110 0.3131 0.3239 0.3363 0.3512 0.3701 0.3812 0.3687 0.3368 0.3022 0.2794 0.2712 0.2692 0.2641 0.2631 0.2617 16 0.1657 0.1783 0.1922 0.2050 0.2123 0.2171 0.2236 0.2361 0.2530 0.2717 0.2944 0.3136 0.3198 0.3143 0.3077 0.3095 0.3200 0.3323 0.3467 0.3658 0.3771 0.3650 0.3342 0.2998 0.2770 0.2684 0.2664 0.2612 0.2601 0.2591 17 0.1643 0.1766 0.1905 0.2027 0.2101 0.2146 0.2210 0.2331 0.2497 0.2687 0.2911 0.3101 0.3158 0.3105 0.3039 0.3058 0.3162 0.3282 0.3424 0.3611 0.3723 0.3611 0.3306 0.2969 0.2743 0.2656 0.2635 0.2586 0.2575 0.2563 18 0.1629 0.1750 0.1886 0.2010 0.2082 0.2127 0.2188 0.2307 0.2472 0.2656 0.2875 0.3065 0.3126 0.3075 0.3007 0.3026 0.3128 0.3246 0.3387 0.3569 0.3684 0.3576 0.3276 0.2939 0.2716 0.2631 0.2607 0.2559 0.2545 0.2534 19 0.1616 0.1736 0.1870 0.1990 0.2060 0.2107 0.2167 0.2286 0.2443 0.2628 0.2845 0.3033 0.3093 0.3043 0.2976 0.2993 0.3091 0.3211 0.3349 0.3530 0.3645 0.3538 0.3243 0.2913 0.2690 0.2603 0.2580 0.2533 0.2522 0.2511 TRACE= 2.828584 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 30 COLUMNS AND 19 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 2.828195 2.828195 0.000389 29 0.003660 2 0.000386 2.828581 0.000002 28 0.000293 3 0.000002 2.828583 0.000001 27 0.000160 4 0.000000 2.828583 0.000000 26 0.000125 5 0.000000 2.828583 0.000000 25 0.000108 6 0.000000 2.828583 0.000000 24 0.000096 7 0.000000 2.828583 0.000000 23 0.000086 8 0.000000 2.828583 0.000000 22 0.000079 9 0.000000 2.828583 0.000000 21 0.000072 10 0.000000 2.828583 0.000000 20 0.000069 11 0.000000 2.828583 0.000000 19 0.000065 12 0.000000 2.828583 0.000000 18 0.000062 13 0.000000 2.828583 0.000000 17 0.000060 14 0.000000 2.828583 0.000000 16 0.000058 15 0.000000 2.828583 0.000000 15 0.000057 16 0.000000 2.828583 0.000000 14 0.000055 17 0.000000 2.828583 0.000000 13 0.000053 18 0.000000 2.828583 0.000000 12 0.000053 19 0.000000 2.828583 0.000000 11 0.000052 20 0.000000 2.828583 0.000000 10 0.000051 21 0.000000 2.828583 0.000000 9 0.000050 22 0.000000 2.828583 0.000000 8 0.000049 23 0.000000 2.828583 0.000000 7 0.000047 24 0.000000 2.828583 0.000000 6 0.000046 25 0.000000 2.828583 0.000000 5 0.000044 26 0.000000 2.828583 0.000000 4 0.000042 27 0.000000 2.828583 0.000000 3 0.000041 28 0.000000 2.828583 0.000000 2 0.000040 29 0.000000 2.828583 0.000000 1 0.000038 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 9 1 0.001 4 0.001 19 1 -0.001 2 -0.001 TRACE= 2.828587 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 30 COLUMNS AND 19 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 2.828199 2.828199 0.000388 29 0.003658 2 0.000386 2.828585 0.000002 28 0.000280 3 0.000001 2.828587 0.000001 27 0.000168 4 0.000000 2.828587 0.000000 26 0.000136 5 0.000000 2.828587 0.000000 25 0.000118 6 0.000000 2.828587 0.000000 24 0.000105 7 0.000000 2.828587 0.000000 23 0.000093 8 0.000000 2.828587 0.000000 22 0.000084 9 0.000000 2.828587 0.000000 21 0.000076 10 0.000000 2.828587 0.000000 20 0.000072 11 0.000000 2.828587 0.000000 19 0.000069 12 0.000000 2.828587 0.000000 18 0.000067 13 0.000000 2.828587 0.000000 17 0.000066 14 0.000000 2.828587 0.000000 16 0.000064 15 0.000000 2.828587 0.000000 15 0.000062 16 0.000000 2.828587 0.000000 14 0.000060 17 0.000000 2.828587 0.000000 13 0.000058 18 0.000000 2.828587 0.000000 12 0.000057 19 0.000000 2.828587 0.000000 11 0.000055 20 0.000000 2.828587 0.000000 10 0.000054 21 0.000000 2.828587 0.000000 9 0.000053 22 0.000000 2.828587 0.000000 8 0.000052 23 0.000000 2.828587 0.000000 7 0.000050 24 0.000000 2.828587 0.000000 6 0.000049 25 0.000000 2.828587 0.000000 5 0.000047 26 0.000000 2.828587 0.000000 4 0.000046 27 0.000000 2.828587 0.000000 3 0.000044 28 0.000000 2.828587 0.000000 2 0.000043 29 0.000000 2.828587 0.000000 1 0.000039 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 6.7430D-05 0.0000D-01 8.311 1.000 0.00 0.00 0.00 0.00 0.00********** 2 0.0000D-01 0.0000D-01 6.7430D-05 0.0000D-01 9.290 1.000 0.00 0.00 0.00 0.00 0.00********** 3 0.0000D-01 0.0000D-01 6.7430D-05 0.0000D-01 9.785 1.000 0.00 0.00 0.00 0.00 0.00********** 4 0.0000D-01 0.0000D-01 6.7420D-05 0.0000D-01 10.027 1.000 0.00 0.00 0.00 0.00 0.00********** 5 0.0000D-01 0.0000D-01 6.7420D-05 0.0000D-01 10.155 1.000 0.00 0.00 0.00 0.00 0.00********** 6 0.0000D-01 0.0000D-01 6.7410D-05 0.0000D-01 10.321 1.000 0.00 0.00 0.00 0.00 0.00********** 7 0.0000D-01 0.0000D-01 6.7410D-05 0.0000D-01 10.440 1.000 0.00 0.00 0.00 0.00 0.00********** 8 0.0000D-01 0.0000D-01 6.7400D-05 0.0000D-01 10.590 1.000 0.00 0.00 0.00 0.00 0.00********** 9 0.0000D-01 0.0000D-01 6.7390D-05 0.0000D-01 10.741 1.000 0.00 0.00 0.00 0.00 0.00********** 10 0.0000D-01 0.0000D-01 6.7380D-05 0.0000D-01 10.845 1.000 0.00 0.00 0.00 0.00 0.00********** 11 0.0000D-01 0.0000D-01 6.7360D-05 0.0000D-01 10.962 1.000 0.00 0.00 0.00 0.00 0.00********** 12 0.0000D-01 0.0000D-01 6.7350D-05 0.0000D-01 11.063 1.000 0.00 0.00 0.00 0.00 0.00********** 13 0.0000D-01 0.0000D-01 6.7320D-05 0.0000D-01 11.182 1.000 0.00 0.00 0.00 0.00 0.00********** 14 0.0000D-01 0.0000D-01 6.7290D-05 0.0000D-01 11.321 1.000 0.00 0.00 0.00 0.00 0.00********** 15 0.0000D-01 0.0000D-01 6.7250D-05 0.0000D-01 11.449 1.000 0.00 0.00 0.00 0.00 0.00********** 16 0.0000D-01 0.0000D-01 6.7180D-05 0.0000D-01 11.590 1.000 0.00 0.00 0.00 0.00 0.00********** 17 0.0000D-01 0.0000D-01 6.7100D-05 0.0000D-01 11.731 1.000 0.00 0.00 0.00 0.00 0.00********** 18 0.0000D-01 0.0000D-01 6.7000D-05 0.0000D-01 11.851 1.000 0.00 0.00 0.00 0.00 0.00********** 19 0.0000D-01 0.0000D-01 6.6880D-05 0.0000D-01 11.965 1.000 0.00 0.00 0.00 0.00 0.00********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.786030D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.181351D-01 DE = -0.125121D-01 BC(INVERT) = 0.127222D+02 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 3.3801D-03 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.4632D-03 1 10.7307 0.0052 SHIFT= 0.2307 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.732981D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.241764D-02 DE = -0.126923D-01 BC(INVERT) = 0.136429D+02 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.4030D-03 1 10.7637 0.0052 SHIFT= 0.0330 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.725502D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.245021D-03 DE = -0.126844D-01 BC(INVERT) = 0.137836D+02 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.4024D-03 1 10.7671 0.0052 SHIFT= 0.0034 3 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.724730D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.243749D-04 DE = -0.126831D-01 BC(INVERT) = 0.137982D+02 CORRELATION MATRIX 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.4024D-03 1 10.7674 0.0052 SHIFT= 0.0003 4 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 4 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 19 SOLUTIONS AND 30 WAVELENGTHES SOLN. A B S O R B A N C E S M O O T H E D 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1 0.1923 0.2116 0.2308 0.2456 0.2535 0.2598 0.2713 0.2913 0.3145 0.3408 0.3700 0.3886 0.3862 0.3745 0.3690 0.3784 0.3961 0.4113 0.4312 0.4539 0.4552 0.4208 0.3723 0.3335 0.3170 0.3163 0.3146 0.3079 0.3102 0.3045 2 0.1916 0.2103 0.2293 0.2439 0.2515 0.2576 0.2692 0.2887 0.3114 0.3370 0.3659 0.3836 0.3814 0.3702 0.3644 0.3735 0.3908 0.4062 0.4254 0.4484 0.4499 0.4168 0.3692 0.3311 0.3139 0.3131 0.3113 0.3050 0.3069 0.3017 3 0.1894 0.2077 0.2263 0.2407 0.2486 0.2546 0.2652 0.2840 0.3065 0.3314 0.3592 0.3776 0.3769 0.3660 0.3603 0.3692 0.3856 0.4006 0.4194 0.4419 0.4447 0.4148 0.3689 0.3305 0.3127 0.3106 0.3087 0.3023 0.3037 0.2993 4 0.1875 0.2051 0.2234 0.2375 0.2454 0.2513 0.2616 0.2796 0.3011 0.3257 0.3531 0.3719 0.3719 0.3622 0.3561 0.3639 0.3799 0.3944 0.4128 0.4351 0.4390 0.4106 0.3666 0.3286 0.3100 0.3071 0.3051 0.2991 0.3004 0.2957 5 0.1857 0.2028 0.2204 0.2347 0.2424 0.2484 0.2583 0.2758 0.2969 0.3212 0.3484 0.3668 0.3673 0.3576 0.3513 0.3584 0.3739 0.3882 0.4065 0.4281 0.4330 0.4061 0.3632 0.3257 0.3068 0.3035 0.3012 0.2950 0.2963 0.2921 6 0.1845 0.2011 0.2186 0.2325 0.2405 0.2463 0.2558 0.2728 0.2937 0.3170 0.3436 0.3622 0.3634 0.3545 0.3482 0.3543 0.3688 0.3830 0.4005 0.4220 0.4278 0.4033 0.3614 0.3241 0.3044 0.3002 0.2980 0.2919 0.2926 0.2889 7 0.1828 0.1986 0.2156 0.2296 0.2372 0.2428 0.2521 0.2683 0.2887 0.3115 0.3382 0.3566 0.3584 0.3498 0.3434 0.3489 0.3633 0.3773 0.3946 0.4157 0.4226 0.3992 0.3588 0.3219 0.3018 0.2969 0.2949 0.2889 0.2894 0.2859 8 0.1798 0.1956 0.2122 0.2259 0.2336 0.2393 0.2479 0.2638 0.2837 0.3059 0.3316 0.3508 0.3535 0.3454 0.3390 0.3441 0.3579 0.3716 0.3886 0.4096 0.4169 0.3958 0.3570 0.3201 0.2993 0.2936 0.2912 0.2860 0.2861 0.2828 9 0.1787 0.1930 0.2091 0.2234 0.2304 0.2358 0.2442 0.2595 0.2786 0.3007 0.3264 0.3454 0.3488 0.3413 0.3348 0.3403 0.3536 0.3669 0.3836 0.4041 0.4123 0.3933 0.3558 0.3188 0.2972 0.2912 0.2889 0.2831 0.2831 0.2803 10 0.1756 0.1905 0.2064 0.2197 0.2276 0.2329 0.2408 0.2555 0.2746 0.2957 0.3208 0.3400 0.3440 0.3368 0.3301 0.3343 0.3470 0.3605 0.3766 0.3969 0.4058 0.3881 0.3515 0.3152 0.2935 0.2869 0.2846 0.2792 0.2790 0.2763 11 0.1740 0.1885 0.2038 0.2170 0.2247 0.2301 0.2378 0.2520 0.2703 0.2913 0.3161 0.3353 0.3397 0.3330 0.3262 0.3299 0.3419 0.3552 0.3712 0.3910 0.4008 0.3841 0.3488 0.3130 0.2907 0.2834 0.2814 0.2759 0.2757 0.2733 12 0.1721 0.1860 0.2013 0.2143 0.2219 0.2274 0.2346 0.2484 0.2664 0.2872 0.3111 0.3304 0.3352 0.3288 0.3221 0.3253 0.3371 0.3503 0.3656 0.3857 0.3956 0.3802 0.3458 0.3102 0.2879 0.2803 0.2781 0.2728 0.2723 0.2702 13 0.1702 0.1837 0.1988 0.2119 0.2193 0.2244 0.2315 0.2449 0.2629 0.2829 0.3066 0.3259 0.3313 0.3249 0.3183 0.3209 0.3327 0.3455 0.3607 0.3804 0.3907 0.3763 0.3429 0.3076 0.2850 0.2771 0.2748 0.2697 0.2688 0.2671 14 0.1688 0.1823 0.1966 0.2096 0.2170 0.2221 0.2287 0.2420 0.2593 0.2793 0.3025 0.3220 0.3274 0.3215 0.3148 0.3172 0.3283 0.3412 0.3559 0.3750 0.3860 0.3726 0.3399 0.3054 0.2826 0.2745 0.2721 0.2669 0.2661 0.2647 15 0.1672 0.1801 0.1944 0.2072 0.2146 0.2195 0.2263 0.2390 0.2559 0.2754 0.2983 0.3174 0.3233 0.3178 0.3110 0.3131 0.3239 0.3363 0.3512 0.3701 0.3812 0.3687 0.3368 0.3022 0.2794 0.2712 0.2692 0.2641 0.2631 0.2617 16 0.1657 0.1783 0.1922 0.2050 0.2123 0.2171 0.2236 0.2361 0.2530 0.2717 0.2944 0.3136 0.3198 0.3143 0.3077 0.3095 0.3200 0.3323 0.3467 0.3658 0.3771 0.3650 0.3342 0.2998 0.2770 0.2684 0.2664 0.2612 0.2601 0.2591 17 0.1643 0.1766 0.1905 0.2027 0.2101 0.2146 0.2210 0.2331 0.2497 0.2687 0.2911 0.3101 0.3158 0.3105 0.3039 0.3058 0.3162 0.3282 0.3424 0.3611 0.3723 0.3611 0.3306 0.2969 0.2743 0.2656 0.2635 0.2586 0.2575 0.2563 18 0.1629 0.1750 0.1886 0.2010 0.2082 0.2127 0.2188 0.2307 0.2472 0.2656 0.2875 0.3065 0.3126 0.3075 0.3007 0.3026 0.3128 0.3246 0.3387 0.3569 0.3684 0.3576 0.3276 0.2939 0.2716 0.2631 0.2607 0.2559 0.2545 0.2534 19 0.1606 0.1727 0.1870 0.1990 0.2060 0.2107 0.2167 0.2286 0.2443 0.2628 0.2845 0.3033 0.3093 0.3043 0.2976 0.2993 0.3091 0.3211 0.3349 0.3530 0.3645 0.3538 0.3243 0.2913 0.2690 0.2603 0.2580 0.2533 0.2522 0.2511 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 19 SOLUTIONS AND 30 WAVELENGTHES SOLN. R E S I D U A L S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1 0.0001 -0.0006 -0.0008 -0.0008 -0.0009 -0.0010 -0.0013 -0.0019 -0.0023 -0.0030 -0.0034 -0.0036 -0.0026 -0.0020 -0.0023 -0.0028 -0.0034 -0.0035 -0.0040 -0.0039 -0.0028 -0.0004 0.0010 0.0011 -0.0001 -0.0011 -0.0013 -0.0011 -0.0015 -0.0010 2 -0.0002 -0.0003 -0.0005 -0.0005 -0.0002 -0.0001 -0.0007 -0.0011 -0.0012 -0.0014 -0.0017 -0.0010 0.0000 0.0004 0.0003 -0.0001 -0.0005 -0.0008 -0.0009 -0.0012 0.0000 0.0019 0.0028 0.0023 0.0017 0.0006 0.0004 0.0003 0.0001 0.0003 3 0.0002 -0.0001 -0.0002 -0.0002 -0.0002 -0.0001 -0.0001 -0.0003 -0.0006 -0.0005 -0.0002 -0.0001 0.0000 0.0005 0.0001 -0.0005 -0.0006 -0.0007 -0.0007 -0.0007 -0.0002 0.0000 0.0003 0.0005 0.0000 -0.0003 -0.0003 -0.0002 -0.0001 -0.0004 4 0.0002 0.0002 0.0000 0.0003 0.0002 0.0003 0.0003 0.0004 0.0006 0.0006 0.0009 0.0007 0.0005 0.0002 0.0003 0.0001 0.0001 0.0003 0.0003 0.0002 0.0003 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 -0.0002 0.0001 5 0.0008 0.0009 0.0012 0.0012 0.0012 0.0012 0.0014 0.0016 0.0020 0.0019 0.0021 0.0023 0.0020 0.0020 0.0022 0.0024 0.0025 0.0028 0.0027 0.0031 0.0027 0.0021 0.0015 0.0013 0.0013 0.0013 0.0016 0.0017 0.0016 0.0015 6 -0.0001 0.0001 0.0001 0.0003 0.0000 0.0000 0.0002 0.0005 0.0005 0.0009 0.0013 0.0013 0.0009 0.0005 0.0007 0.0014 0.0019 0.0020 0.0024 0.0025 0.0020 0.0007 0.0003 0.0002 0.0006 0.0010 0.0012 0.0013 0.0015 0.0012 7 -0.0002 0.0004 0.0006 0.0006 0.0007 0.0008 0.0009 0.0014 0.0016 0.0021 0.0019 0.0022 0.0018 0.0014 0.0016 0.0025 0.0027 0.0028 0.0030 0.0033 0.0023 0.0012 0.0004 0.0002 0.0006 0.0014 0.0012 0.0013 0.0016 0.0014 8 0.0004 0.0004 0.0006 0.0007 0.0006 0.0005 0.0008 0.0011 0.0012 0.0016 0.0018 0.0015 0.0009 0.0005 0.0006 0.0012 0.0014 0.0016 0.0017 0.0017 0.0010 -0.0004 -0.0013 -0.0011 -0.0004 0.0004 0.0006 0.0001 0.0004 0.0004 9 -0.0011 -0.0001 0.0000 -0.0008 -0.0002 -0.0002 -0.0001 0.0000 0.0003 0.0002 -0.0001 -0.0002 -0.0008 -0.0011 -0.0011 -0.0016 -0.0015 -0.0013 -0.0013 -0.0013 -0.0019 -0.0033 -0.0039 -0.0032 -0.0023 -0.0018 -0.0017 -0.0015 -0.0014 -0.0015 10 0.0001 0.0000 0.0001 0.0002 -0.0002 -0.0001 0.0001 0.0003 0.0002 0.0006 0.0004 0.0002 -0.0004 -0.0006 -0.0004 -0.0001 0.0000 -0.0001 0.0000 0.0000 -0.0006 -0.0019 -0.0023 -0.0019 -0.0013 -0.0008 -0.0007 -0.0007 -0.0006 -0.0007 11 -0.0004 -0.0005 -0.0002 -0.0003 -0.0004 -0.0006 -0.0005 -0.0002 -0.0001 -0.0001 -0.0004 -0.0007 -0.0010 -0.0014 -0.0011 -0.0009 -0.0005 -0.0006 -0.0008 -0.0006 -0.0015 -0.0022 -0.0025 -0.0024 -0.0016 -0.0009 -0.0010 -0.0010 -0.0011 -0.0010 12 -0.0002 0.0000 -0.0001 0.0000 -0.0001 -0.0004 -0.0001 0.0000 0.0001 -0.0001 0.0001 -0.0002 -0.0005 -0.0008 -0.0007 -0.0004 -0.0002 -0.0004 -0.0002 -0.0006 -0.0010 -0.0017 -0.0019 -0.0017 -0.0012 -0.0007 -0.0007 -0.0007 -0.0006 -0.0007 13 -0.0001 0.0000 -0.0002 -0.0004 -0.0003 -0.0003 -0.0003 -0.0002 -0.0005 -0.0003 -0.0004 -0.0006 -0.0010 -0.0009 -0.0010 -0.0006 -0.0008 -0.0009 -0.0009 -0.0011 -0.0013 -0.0016 -0.0018 -0.0015 -0.0011 -0.0007 -0.0007 -0.0008 -0.0005 -0.0007 14 -0.0006 -0.0009 -0.0007 -0.0008 -0.0008 -0.0010 -0.0008 -0.0011 -0.0010 -0.0014 -0.0014 -0.0017 -0.0017 -0.0016 -0.0016 -0.0015 -0.0016 -0.0019 -0.0017 -0.0016 -0.0019 -0.0018 -0.0015 -0.0017 -0.0014 -0.0015 -0.0013 -0.0012 -0.0013 -0.0014 15 -0.0005 -0.0006 -0.0006 -0.0007 -0.0007 -0.0007 -0.0010 -0.0010 -0.0010 -0.0012 -0.0012 -0.0011 -0.0012 -0.0012 -0.0011 -0.0011 -0.0012 -0.0012 -0.0015 -0.0014 -0.0014 -0.0010 -0.0007 -0.0005 -0.0005 -0.0008 -0.0010 -0.0010 -0.0010 -0.0009 16 -0.0004 -0.0005 -0.0004 -0.0006 -0.0006 -0.0006 -0.0007 -0.0009 -0.0012 -0.0010 -0.0011 -0.0011 -0.0011 -0.0008 -0.0010 -0.0010 -0.0011 -0.0012 -0.0012 -0.0016 -0.0013 -0.0004 -0.0002 0.0000 -0.0002 -0.0005 -0.0007 -0.0004 -0.0005 -0.0007 17 -0.0002 -0.0003 -0.0003 0.0000 -0.0001 0.0001 -0.0001 -0.0003 -0.0004 -0.0008 -0.0009 -0.0006 0.0002 0.0004 0.0002 -0.0002 -0.0004 -0.0003 -0.0004 -0.0005 0.0003 0.0011 0.0015 0.0013 0.0007 0.0003 0.0001 0.0001 0.0000 0.0001 18 0.0003 0.0003 0.0004 0.0004 0.0005 0.0007 0.0005 0.0005 0.0002 0.0003 0.0005 0.0007 0.0013 0.0015 0.0014 0.0010 0.0007 0.0009 0.0008 0.0010 0.0018 0.0027 0.0031 0.0030 0.0020 0.0013 0.0013 0.0013 0.0014 0.0015 19 0.0018 0.0016 0.0009 0.0013 0.0015 0.0015 0.0014 0.0011 0.0015 0.0014 0.0016 0.0020 0.0028 0.0031 0.0030 0.0025 0.0025 0.0024 0.0025 0.0027 0.0036 0.0048 0.0051 0.0044 0.0034 0.0027 0.0027 0.0026 0.0023 0.0025 ***************************************************************************************************************************** STATISTICAL ANALYSIS OF RESIDUALS - - - EACH SPECTRUM HAS 29 DEGREES OF FREEDOM SOLN. ARITH. MEAN MEAN DEVIAT. STAND. DEV. VARIANCE SKEWNESS CURTOSIS ERROR SQ.SUM RFACTOR 1 -1.71224D-03 1.85169D-03 2.22799D-03 4.96395D-06 -1.34422D+00 1.98899D+00 1.43955D-04 6.42014D-03 2 -3.93443D-05 7.84163D-04 1.06742D-03 1.13939D-06 8.72138D-01 3.44371D+00 3.30422D-05 3.10914D-03 3 -1.87257D-04 2.93398D-04 3.69936D-04 1.36853D-07 -1.14600D+00 2.42212D+00 3.96874D-06 1.08980D-03 4 2.43792D-04 2.70091D-04 3.53785D-04 1.25164D-07 1.62243D+00 3.15989D+00 3.62976D-06 1.05582D-03 5 1.80247D-03 1.80247D-03 1.92726D-03 3.71433D-06 1.12323D+00 1.34770D+00 1.07716D-04 5.82826D-03 6 9.09965D-04 9.20212D-04 1.18535D-03 1.40505D-06 1.49560D+00 2.48512D+00 4.07465D-05 3.62336D-03 7 1.47243D-03 1.48277D-03 1.73469D-03 3.00915D-06 1.31550D+00 1.90126D+00 8.72653D-05 5.37232D-03 8 6.70809D-04 8.84583D-04 1.02628D-03 1.05325D-06 1.07306D+00 1.83170D+00 3.05442D-05 3.22123D-03 9 -1.16431D-03 1.20321D-03 1.59236D-03 2.53561D-06 -1.60942D+00 3.01229D+00 7.35328D-05 5.05570D-03 10 -3.80256D-04 5.31079D-04 8.07892D-04 6.52690D-07 -2.01535D+00 4.87032D+00 1.89280D-05 2.60436D-03 11 -8.77158D-04 8.77158D-04 1.09887D-03 1.20751D-06 -1.56101D+00 2.83152D+00 3.50179D-05 3.58664D-03 12 -5.25960D-04 5.34475D-04 7.54283D-04 5.68942D-07 -1.79096D+00 3.69616D+00 1.64993D-05 2.49353D-03 13 -7.12282D-04 7.12282D-04 8.53236D-04 7.28011D-07 -1.38663D+00 2.16468D+00 2.11123D-05 2.85550D-03 14 -1.34664D-03 1.34664D-03 1.42051D-03 2.01784D-06 -1.07216D+00 1.19033D+00 5.85174D-05 4.80780D-03 15 -9.63624D-04 9.63624D-04 1.02090D-03 1.04224D-06 -1.08931D+00 1.24308D+00 3.02250D-05 3.49753D-03 16 -7.59157D-04 7.59157D-04 8.60368D-04 7.40234D-07 -1.23324D+00 1.64246D+00 2.14668D-05 2.98011D-03 17 2.95498D-05 4.02309D-04 5.51966D-04 3.04666D-07 1.15365D+00 3.99826D+00 8.83533D-06 1.93395D-03 18 1.11575D-03 1.11575D-03 1.37796D-03 1.89877D-06 1.53233D+00 2.72359D+00 5.50644D-05 4.87886D-03 19 2.44007D-03 2.44007D-03 2.69731D-03 7.27546D-06 1.23523D+00 1.71587D+00 2.10988D-04 9.65089D-03 ***************************************************************************************************************************** 570 8.74680D-07 1.00922D-03 1.40239D-03 1.96671D-06 3.49723D-01 3.42249D+00 1.00105D-03 4.22768D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 0.0000E-01 0.0000E-01 2.3492E-07 0.0000E-01 SOLN. 2 0.0000E-01 0.0000E-01 2.1737E-06 0.0000E-01 SOLN. 3 0.0000E-01 0.0000E-01 6.3594E-06 0.0000E-01 SOLN. 4 0.0000E-01 0.0000E-01 1.0371E-05 0.0000E-01 SOLN. 5 0.0000E-01 0.0000E-01 1.3229E-05 0.0000E-01 SOLN. 6 0.0000E-01 0.0000E-01 1.7762E-05 0.0000E-01 SOLN. 7 0.0000E-01 0.0000E-01 2.1569E-05 0.0000E-01 SOLN. 8 0.0000E-01 0.0000E-01 2.6911E-05 0.0000E-01 SOLN. 9 0.0000E-01 0.0000E-01 3.2671E-05 0.0000E-01 SOLN. 10 0.0000E-01 0.0000E-01 3.6691E-05 0.0000E-01 SOLN. 11 0.0000E-01 0.0000E-01 4.1101E-05 0.0000E-01 SOLN. 12 0.0000E-01 0.0000E-01 4.4712E-05 0.0000E-01 SOLN. 13 0.0000E-01 0.0000E-01 4.8608E-05 0.0000E-01 SOLN. 14 0.0000E-01 0.0000E-01 5.2590E-05 0.0000E-01 SOLN. 15 0.0000E-01 0.0000E-01 5.5663E-05 0.0000E-01 SOLN. 16 0.0000E-01 0.0000E-01 5.8394E-05 0.0000E-01 SOLN. 17 0.0000E-01 0.0000E-01 6.0519E-05 0.0000E-01 SOLN. 18 0.0000E-01 0.0000E-01 6.1894E-05 0.0000E-01 SOLN. 19 0.0000E-01 0.0000E-01 6.2890E-05 0.0000E-01 NSPECIES 1 SOLN. 1 6.7195E-05 SOLN. 2 6.5256E-05 SOLN. 3 6.1071E-05 SOLN. 4 5.7049E-05 SOLN. 5 5.4191E-05 SOLN. 6 4.9648E-05 SOLN. 7 4.5841E-05 SOLN. 8 4.0489E-05 SOLN. 9 3.4719E-05 SOLN. 10 3.0689E-05 SOLN. 11 2.6259E-05 SOLN. 12 2.2638E-05 SOLN. 13 1.8712E-05 SOLN. 14 1.4700E-05 SOLN. 15 1.1587E-05 SOLN. 16 8.7859E-06 SOLN. 17 6.5812E-06 SOLN. 18 5.1058E-06 SOLN. 19 3.9902E-06 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES NAP(1)H(1) HEADING 2#REFERS TO THE SPECIES NAP WAVELENGTH 1 2 256.80 2.8541D+03 2.4010D+03 258.00 3.1318D+03 2.5734D+03 259.20 3.4135D+03 2.7715D+03 260.40 3.6316D+03 2.9544D+03 261.60 3.7485D+03 3.0624D+03 262.80 3.8412D+03 3.1303D+03 264.00 4.0072D+03 3.2138D+03 265.20 4.2943D+03 3.3810D+03 266.40 4.6330D+03 3.6150D+03 267.60 5.0143D+03 3.8822D+03 268.80 5.4412D+03 4.2045D+03 270.00 5.7138D+03 4.4926D+03 271.20 5.6923D+03 4.6020D+03 272.40 5.5279D+03 4.5370D+03 273.60 5.4410D+03 4.4334D+03 274.80 5.5732D+03 4.4447D+03 276.00 5.8272D+03 4.5840D+03 277.20 6.0525D+03 4.7601D+03 278.40 6.3402D+03 4.9621D+03 279.60 6.6785D+03 5.2323D+03 280.80 6.7137D+03 5.4270D+03 282.00 6.2387D+03 5.3063D+03 283.20 5.5378D+03 4.8865D+03 284.40 4.9630D+03 4.3870D+03 285.60 4.7008D+03 4.0321D+03 286.80 4.6778D+03 3.8851D+03 288.00 4.6485D+03 3.8507D+03 289.20 4.5527D+03 3.7803D+03 290.40 4.5803D+03 3.7559D+03 291.60 4.5034D+03 3.7473D+03 1Titrace Tomáš Syrový STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 256.80 3.9858D+00 3.8613D+00 258.00 3.9394D+00 3.8163D+00 259.20 3.6331D+00 3.5196D+00 260.40 4.3460D+00 4.2103D+00 261.60 4.4049D+00 4.2673D+00 262.80 4.6507D+00 4.5054D+00 264.00 5.0388D+00 4.8814D+00 265.20 6.3136D+00 6.1164D+00 266.40 7.4014D+00 7.1702D+00 267.60 8.6224D+00 8.3530D+00 268.80 9.5762D+00 9.2771D+00 270.00 9.8841D+00 9.5754D+00 271.20 9.2480D+00 8.9592D+00 272.40 9.0044D+00 8.7231D+00 273.60 9.1798D+00 8.8931D+00 274.80 9.8661D+00 9.5579D+00 276.00 1.0789D+01 1.0452D+01 277.20 1.1347D+01 1.0992D+01 278.40 1.2128D+01 1.1750D+01 279.60 1.2784D+01 1.2385D+01 280.80 1.1898D+01 1.1527D+01 282.00 1.3379D+01 1.2961D+01 283.20 1.4747D+01 1.4286D+01 284.40 1.2963D+01 1.2558D+01 285.60 9.3780D+00 9.0851D+00 286.80 7.7315D+00 7.4900D+00 288.00 7.9745D+00 7.7254D+00 289.20 7.6076D+00 7.3700D+00 290.40 7.6866D+00 7.4465D+00 291.60 7.7064D+00 7.4656D+00 1Titrace Tomáš Syrový THE PRINTER#PLOTS BELOW USE VARIOUS CHARACTERS TO SPECIFY THE FOLLOWING#- CHARACTER E IS USED TO REPRESENT THE OBSERVED ABSORBANCES CHARACTER T IS USED TO REPRESENT THE CALCULATED ABSORBANCES CHARACTER S IS USED TO INDICATE THAT A(OBS.) EQUALS A(CALC.) CHARACTER L IS USED TO REPRESENT THE SPECIES NAP CHARACTER 1 IS USED TO REPRESENT THE SPECIES NAP(1)H(1) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 256.80 * S * 8.6511D-05 258.00 * S *-5.7130D-04 259.20 * S *-8.0939D-04 260.40 * *E *-8.3581D-04 261.60 * S *-9.1696D-04 262.80 * + *E+ + + + + + + + *-9.5453D-04 264.00 * S *-1.2989D-03 265.20 * S *-1.9080D-03 266.40 * *E *-2.2955D-03 267.60 * S *-2.9744D-03 268.80 * *E *-3.3847D-03 270.00 * S *-3.5670D-03 271.20 * S *-2.6317D-03 272.40 * S *-2.0234D-03 273.60 * *E *-2.3446D-03 274.80 * + + S + + + + + + + *-2.8360D-03 276.00 * *E *-3.4158D-03 277.20 * *E *-3.4870D-03 278.40 * S *-3.9925D-03 279.60 * *E *-3.8941D-03 280.80 * S *-2.8042D-03 282.00 * S *-3.8353D-04 283.20 * S * 9.5503D-04 284.40 * S * 1.0503D-03 285.60 * S *-1.3564D-04 286.80 * + + S + + + + + + + *-1.0690D-03 288.00 * *E *-1.3176D-03 289.20 * S *-1.0556D-03 290.40 * S *-1.5077D-03 291.60 * S *-1.0442D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 2.2280D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 256.800 0.000 0.000 0.293 0.000 99.707 258.000 0.000 0.000 0.286 0.000 99.714 259.200 0.000 0.000 0.283 0.000 99.717 260.400 0.000 0.000 0.284 0.000 99.716 261.600 0.000 0.000 0.285 0.000 99.715 262.800 0.000 0.000 0.284 0.000 99.716 264.000 0.000 0.000 0.280 0.000 99.720 265.200 0.000 0.000 0.274 0.000 99.726 266.400 0.000 0.000 0.272 0.000 99.728 267.600 0.000 0.000 0.270 0.000 99.730 268.800 0.000 0.000 0.269 0.000 99.731 270.000 0.000 0.000 0.274 0.000 99.726 271.200 0.000 0.000 0.282 0.000 99.718 272.400 0.000 0.000 0.286 0.000 99.714 273.600 0.000 0.000 0.284 0.000 99.716 274.800 0.000 0.000 0.278 0.000 99.722 276.000 0.000 0.000 0.274 0.000 99.726 277.200 0.000 0.000 0.274 0.000 99.726 278.400 0.000 0.000 0.273 0.000 99.727 279.600 0.000 0.000 0.273 0.000 99.727 280.800 0.000 0.000 0.282 0.000 99.718 282.000 0.000 0.000 0.296 0.000 99.704 283.200 0.000 0.000 0.308 0.000 99.692 284.400 0.000 0.000 0.308 0.000 99.692 285.600 0.000 0.000 0.299 0.000 99.701 286.800 0.000 0.000 0.290 0.000 99.710 288.000 0.000 0.000 0.289 0.000 99.711 289.200 0.000 0.000 0.289 0.000 99.711 290.400 0.000 0.000 0.286 0.000 99.714 291.600 0.000 0.000 0.290 0.000 99.710 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 256.80 * 1S *-1.6986D-04 258.00 * 1S *-3.1899D-04 259.20 * S *-4.7807D-04 260.40 * S *-4.6377D-04 261.60 * 1S *-2.3215D-04 262.80 * + S + + + + + + + + *-1.2190D-04 264.00 * S *-6.8618D-04 265.20 * 1S *-1.0959D-03 266.40 * S *-1.1622D-03 267.60 * 1S *-1.3843D-03 268.80 * S *-1.6853D-03 270.00 * 1S *-1.0067D-03 271.20 * S * 2.0469D-05 272.40 * 1S * 4.3239D-04 273.60 * S * 2.8287D-04 274.80 * + + 1S + + + + + + + *-1.2109D-04 276.00 * 1S *-5.2420D-04 277.20 * 1S *-8.4866D-04 278.40 * 1S *-8.5230D-04 279.60 * 1S *-1.2011D-03 280.80 * S * 2.1032D-05 282.00 * 1S * 1.8708D-03 283.20 * 1S * 2.8192D-03 284.40 * 1S * 2.2775D-03 285.60 * 1S * 1.6548D-03 286.80 * + + *T + + + + + + + * 6.4011D-04 288.00 * S * 4.3264D-04 289.20 * 1S * 3.1267D-04 290.40 * 1S * 1.3492D-04 291.60 * 1S * 2.7291D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 1.0674D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 256.800 0.000 0.000 2.726 0.000 97.274 258.000 0.000 0.000 2.664 0.000 97.336 259.200 0.000 0.000 2.633 0.000 97.367 260.400 0.000 0.000 2.638 0.000 97.362 261.600 0.000 0.000 2.649 0.000 97.351 262.800 0.000 0.000 2.643 0.000 97.357 264.000 0.000 0.000 2.602 0.000 97.398 265.200 0.000 0.000 2.556 0.000 97.444 266.400 0.000 0.000 2.533 0.000 97.467 267.600 0.000 0.000 2.514 0.000 97.486 268.800 0.000 0.000 2.509 0.000 97.491 270.000 0.000 0.000 2.552 0.000 97.448 271.200 0.000 0.000 2.622 0.000 97.378 272.400 0.000 0.000 2.661 0.000 97.339 273.600 0.000 0.000 2.642 0.000 97.358 274.800 0.000 0.000 2.588 0.000 97.412 276.000 0.000 0.000 2.553 0.000 97.447 277.200 0.000 0.000 2.553 0.000 97.447 278.400 0.000 0.000 2.541 0.000 97.459 279.600 0.000 0.000 2.543 0.000 97.457 280.800 0.000 0.000 2.622 0.000 97.378 282.000 0.000 0.000 2.755 0.000 97.245 283.200 0.000 0.000 2.855 0.000 97.145 284.400 0.000 0.000 2.860 0.000 97.140 285.600 0.000 0.000 2.778 0.000 97.222 286.800 0.000 0.000 2.692 0.000 97.308 288.000 0.000 0.000 2.685 0.000 97.315 289.200 0.000 0.000 2.691 0.000 97.309 290.400 0.000 0.000 2.659 0.000 97.341 291.600 0.000 0.000 2.697 0.000 97.303 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 256.80 *L 1S * 1.5884D-04 258.00 *L 1S *-1.0939D-04 259.20 *L 1S *-2.3721D-04 260.40 *L 1S *-1.6929D-04 261.60 *L 1 S *-1.5487D-04 262.80 *L + 1S + + + + + + + + *-1.3362D-04 264.00 *L 1 S *-6.9087D-05 265.20 *L 1S *-2.5387D-04 266.40 *L 1 S *-5.8219D-04 267.60 *L 1 S *-4.5488D-04 268.80 *L 1 S *-1.5845D-04 270.00 * L 1 S *-1.3630D-04 271.20 * L 1 S * 1.5855D-05 272.40 * L 1 S * 4.7081D-04 273.60 * L 1 S * 1.4838D-04 274.80 * L + + 1 S + + + + + + + *-5.4895D-04 276.00 * L 1 S *-5.6490D-04 277.20 * L 1 S *-7.3200D-04 278.40 * L 1 S *-6.7936D-04 279.60 * L 1 S *-7.4462D-04 280.80 * L 1 S *-2.0995D-04 282.00 * L 1 S *-1.6766D-05 283.20 * L 1 S * 3.4481D-04 284.40 * L 1 S * 4.5342D-04 285.60 *L 1S *-2.4645D-07 286.80 *L + + S + + + + + + + *-2.5390D-04 288.00 *L 1 S *-2.9668D-04 289.20 *L 1 S *-1.8769D-04 290.40 *L 1 S *-1.1579D-04 291.60 *L 1S *-3.9980D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 3.6994D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 256.800 0.000 0.000 8.055 0.000 91.945 258.000 0.000 0.000 7.882 0.000 92.118 259.200 0.000 0.000 7.796 0.000 92.204 260.400 0.000 0.000 7.810 0.000 92.190 261.600 0.000 0.000 7.840 0.000 92.160 262.800 0.000 0.000 7.822 0.000 92.178 264.000 0.000 0.000 7.708 0.000 92.292 265.200 0.000 0.000 7.577 0.000 92.423 266.400 0.000 0.000 7.515 0.000 92.485 267.600 0.000 0.000 7.461 0.000 92.539 268.800 0.000 0.000 7.447 0.000 92.553 270.000 0.000 0.000 7.568 0.000 92.432 271.200 0.000 0.000 7.765 0.000 92.235 272.400 0.000 0.000 7.874 0.000 92.126 273.600 0.000 0.000 7.821 0.000 92.179 274.800 0.000 0.000 7.668 0.000 92.332 276.000 0.000 0.000 7.571 0.000 92.429 277.200 0.000 0.000 7.570 0.000 92.430 278.400 0.000 0.000 7.536 0.000 92.464 279.600 0.000 0.000 7.543 0.000 92.457 280.800 0.000 0.000 7.764 0.000 92.236 282.000 0.000 0.000 8.136 0.000 91.864 283.200 0.000 0.000 8.415 0.000 91.585 284.400 0.000 0.000 8.429 0.000 91.571 285.600 0.000 0.000 8.199 0.000 91.801 286.800 0.000 0.000 7.960 0.000 92.040 288.000 0.000 0.000 7.941 0.000 92.059 289.200 0.000 0.000 7.958 0.000 92.042 290.400 0.000 0.000 7.867 0.000 92.133 291.600 0.000 0.000 7.974 0.000 92.026 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 256.80 *L 1 S * 2.3976D-04 258.00 *L 1 S * 2.4197D-04 259.20 * L 1 S * 3.3130D-05 260.40 * L 1 S * 3.1960D-04 261.60 * L 1 ET * 2.4319D-04 262.80 * L + 1 S + + + + + + + + * 2.8883D-04 264.00 * L 1 S * 3.2686D-04 265.20 * L 1 S * 4.0195D-04 266.40 * L 1 S * 6.4746D-04 267.60 * L 1 S * 6.2219D-04 268.80 * L 1 S * 9.2596D-04 270.00 * L 1 S * 6.5526D-04 271.20 * L 1 S * 5.2485D-04 272.40 * L 1 S * 2.3821D-04 273.60 * L 1 S * 2.6464D-04 274.80 * L + + 1 S + + + + + + + * 1.0764D-04 276.00 * L 1 S * 5.5254D-05 277.20 * L 1 S * 2.8278D-04 278.40 * L 1 S * 3.4074D-04 279.60 * L 1 S * 2.0649D-04 280.80 * L 1 S * 2.7362D-04 282.00 * L 1 S * 3.3237D-04 283.20 * L 1 S * 6.3008D-06 284.40 * L 1 S *-9.1174D-06 285.60 * L 1 S *-5.4077D-05 286.80 * L + 1+ S + + + + + + + * 2.7107D-05 288.00 * L 1 S * 3.2209D-05 289.20 * L 1 S *-1.4430D-04 290.40 * L 1 S *-1.8699D-04 291.60 * L 1 S * 6.9895D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 3.5379D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 256.800 0.000 0.000 13.265 0.000 86.735 258.000 0.000 0.000 12.997 0.000 87.003 259.200 0.000 0.000 12.862 0.000 87.138 260.400 0.000 0.000 12.884 0.000 87.116 261.600 0.000 0.000 12.932 0.000 87.068 262.800 0.000 0.000 12.903 0.000 87.097 264.000 0.000 0.000 12.725 0.000 87.275 265.200 0.000 0.000 12.521 0.000 87.479 266.400 0.000 0.000 12.423 0.000 87.577 267.600 0.000 0.000 12.338 0.000 87.662 268.800 0.000 0.000 12.318 0.000 87.682 270.000 0.000 0.000 12.506 0.000 87.494 271.200 0.000 0.000 12.814 0.000 87.186 272.400 0.000 0.000 12.984 0.000 87.016 273.600 0.000 0.000 12.902 0.000 87.098 274.800 0.000 0.000 12.662 0.000 87.338 276.000 0.000 0.000 12.512 0.000 87.488 277.200 0.000 0.000 12.509 0.000 87.491 278.400 0.000 0.000 12.456 0.000 87.544 279.600 0.000 0.000 12.467 0.000 87.533 280.800 0.000 0.000 12.812 0.000 87.188 282.000 0.000 0.000 13.392 0.000 86.608 283.200 0.000 0.000 13.824 0.000 86.176 284.400 0.000 0.000 13.845 0.000 86.155 285.600 0.000 0.000 13.490 0.000 86.510 286.800 0.000 0.000 13.118 0.000 86.882 288.000 0.000 0.000 13.089 0.000 86.911 289.200 0.000 0.000 13.115 0.000 86.885 290.400 0.000 0.000 12.973 0.000 87.027 291.600 0.000 0.000 13.140 0.000 86.860 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 256.80 * L 1 S * 7.5423D-04 258.00 * L 1 S * 9.2133D-04 259.20 * L 1 S * 1.2287D-03 260.40 * L 1 S * 1.1946D-03 261.60 * L 1 S * 1.2378D-03 262.80 * L + 1 S + + + + + + + + * 1.2124D-03 264.00 * L 1 ET * 1.3638D-03 265.20 * L 1 S * 1.6191D-03 266.40 * L 1 S * 1.9667D-03 267.60 * L 1 S * 1.8534D-03 268.80 * L 1 S * 2.1224D-03 270.00 * L 1 ET * 2.2608D-03 271.20 * L 1 ET * 2.0035D-03 272.40 * L 1 S * 1.9618D-03 273.60 * L 1 S * 2.1915D-03 274.80 * L + + 1 S + + + + + + + * 2.4468D-03 276.00 * L 1 S * 2.5219D-03 277.20 * L 1 S * 2.8051D-03 278.40 * L 1 ET * 2.7251D-03 279.60 * L 1 S * 3.0540D-03 280.80 * L 1 S * 2.6538D-03 282.00 * L 1 S * 2.1493D-03 283.20 * L 1 S * 1.5021D-03 284.40 * L 1 S * 1.2710D-03 285.60 * L 1 S * 1.2871D-03 286.80 * L + 1 + S + + + + + + + * 1.3430D-03 288.00 * L 1 S * 1.6316D-03 289.20 * L 1 S * 1.6804D-03 290.40 * L 1 S * 1.6103D-03 291.60 * L 1 S * 1.5005D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 1.9273D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 256.800 0.000 0.000 17.037 0.000 82.963 258.000 0.000 0.000 16.707 0.000 83.293 259.200 0.000 0.000 16.541 0.000 83.459 260.400 0.000 0.000 16.569 0.000 83.431 261.600 0.000 0.000 16.627 0.000 83.373 262.800 0.000 0.000 16.592 0.000 83.408 264.000 0.000 0.000 16.372 0.000 83.628 265.200 0.000 0.000 16.121 0.000 83.879 266.400 0.000 0.000 16.000 0.000 84.000 267.600 0.000 0.000 15.895 0.000 84.105 268.800 0.000 0.000 15.870 0.000 84.130 270.000 0.000 0.000 16.103 0.000 83.897 271.200 0.000 0.000 16.482 0.000 83.518 272.400 0.000 0.000 16.691 0.000 83.309 273.600 0.000 0.000 16.590 0.000 83.410 274.800 0.000 0.000 16.295 0.000 83.705 276.000 0.000 0.000 16.109 0.000 83.891 277.200 0.000 0.000 16.106 0.000 83.894 278.400 0.000 0.000 16.041 0.000 83.959 279.600 0.000 0.000 16.054 0.000 83.946 280.800 0.000 0.000 16.480 0.000 83.520 282.000 0.000 0.000 17.193 0.000 82.807 283.200 0.000 0.000 17.722 0.000 82.278 284.400 0.000 0.000 17.748 0.000 82.252 285.600 0.000 0.000 17.313 0.000 82.687 286.800 0.000 0.000 16.857 0.000 83.143 288.000 0.000 0.000 16.820 0.000 83.180 289.200 0.000 0.000 16.853 0.000 83.147 290.400 0.000 0.000 16.679 0.000 83.321 291.600 0.000 0.000 16.883 0.000 83.117 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 256.80 * L 1 S *-1.2806D-04 258.00 * L 1 S * 6.3542D-05 259.20 * L 1 S * 7.5361D-05 260.40 * L 1 S * 2.6141D-04 261.60 * L 1 S *-8.6696D-07 262.80 * L + 1 S + + + + + + + + *-2.4784D-05 264.00 * L 1 S * 2.3410D-04 265.20 * L 1 S * 4.9377D-04 266.40 * L 1 S * 5.1456D-04 267.60 * L 1 S * 9.0618D-04 268.80 * L 1 S * 1.2731D-03 270.00 * L 1 S * 1.3247D-03 271.20 * L 1 S * 9.3601D-04 272.40 * L 1 ET * 5.2759D-04 273.60 * L 1 S * 7.1945D-04 274.80 * L + + ET + + + + + + + * 1.3870D-03 276.00 * L 1 S * 1.9089D-03 277.20 * L 1 S * 2.0240D-03 278.40 * L 1 S * 2.4087D-03 279.60 * L 1 ET * 2.5101D-03 280.80 * L 1 S * 1.9625D-03 282.00 * L 1 S * 6.5228D-04 283.20 * L 1 S * 3.0102D-04 284.40 * L 1 S * 1.9310D-04 285.60 * L 1 S * 6.3063D-04 286.80 * L + 1 + S + + + + + + + * 1.0437D-03 288.00 * L 1 S * 1.1645D-03 289.20 * L 1 S * 1.2531D-03 290.40 * L 1 S * 1.4723D-03 291.60 * L 1 S * 1.2110D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 1.1853D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 256.800 0.000 0.000 23.134 0.000 76.866 258.000 0.000 0.000 22.718 0.000 77.282 259.200 0.000 0.000 22.509 0.000 77.491 260.400 0.000 0.000 22.543 0.000 77.457 261.600 0.000 0.000 22.617 0.000 77.383 262.800 0.000 0.000 22.573 0.000 77.427 264.000 0.000 0.000 22.295 0.000 77.705 265.200 0.000 0.000 21.976 0.000 78.024 266.400 0.000 0.000 21.823 0.000 78.177 267.600 0.000 0.000 21.690 0.000 78.310 268.800 0.000 0.000 21.657 0.000 78.343 270.000 0.000 0.000 21.954 0.000 78.046 271.200 0.000 0.000 22.434 0.000 77.566 272.400 0.000 0.000 22.698 0.000 77.302 273.600 0.000 0.000 22.571 0.000 77.429 274.800 0.000 0.000 22.198 0.000 77.802 276.000 0.000 0.000 21.962 0.000 78.038 277.200 0.000 0.000 21.958 0.000 78.042 278.400 0.000 0.000 21.875 0.000 78.125 279.600 0.000 0.000 21.892 0.000 78.108 280.800 0.000 0.000 22.432 0.000 77.568 282.000 0.000 0.000 23.330 0.000 76.670 283.200 0.000 0.000 23.993 0.000 76.007 284.400 0.000 0.000 24.026 0.000 75.974 285.600 0.000 0.000 23.481 0.000 76.519 286.800 0.000 0.000 22.907 0.000 77.093 288.000 0.000 0.000 22.861 0.000 77.139 289.200 0.000 0.000 22.902 0.000 77.098 290.400 0.000 0.000 22.682 0.000 77.318 291.600 0.000 0.000 22.940 0.000 77.060 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 256.80 * L 1 S *-1.5501D-04 258.00 * L 1 S * 4.2835D-04 259.20 * L 1 S * 6.2604D-04 260.40 * L 1 S * 6.2801D-04 261.60 * L 1 S * 6.9490D-04 262.80 * L + 1 S + + + + + + + + * 8.3238D-04 264.00 * L 1 S * 8.9627D-04 265.20 * L 1 S * 1.4402D-03 266.40 * L 1 S * 1.6386D-03 267.60 * L 1 S * 2.1278D-03 268.80 * L 1 S * 1.9446D-03 270.00 * L 1 S * 2.2429D-03 271.20 * L 1 S * 1.8338D-03 272.40 * L 1 S * 1.4438D-03 273.60 * L 1 S * 1.6241D-03 274.80 * L + 1 + S + + + + + + + * 2.4650D-03 276.00 * L 1 S * 2.7304D-03 277.20 * L 1 S * 2.8195D-03 278.40 * L 1 ET * 3.0329D-03 279.60 * L 1 S * 3.2835D-03 280.80 * L 1 ET * 2.2632D-03 282.00 * L 1 S * 1.2274D-03 283.20 * L 1 S * 4.0801D-04 284.40 * L 1 S * 2.2392D-04 285.60 * L 1 S * 6.3848D-04 286.80 * L + 1 +S + + + + + + + * 1.3625D-03 288.00 * L 1 S * 1.2350D-03 289.20 * L 1 S * 1.3119D-03 290.40 * L 1 S * 1.5514D-03 291.60 * L 1 ET * 1.3732D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 1.7347D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 256.800 0.000 0.000 28.358 0.000 71.642 258.000 0.000 0.000 27.883 0.000 72.117 259.200 0.000 0.000 27.643 0.000 72.357 260.400 0.000 0.000 27.682 0.000 72.318 261.600 0.000 0.000 27.767 0.000 72.233 262.800 0.000 0.000 27.717 0.000 72.283 264.000 0.000 0.000 27.398 0.000 72.602 265.200 0.000 0.000 27.031 0.000 72.969 266.400 0.000 0.000 26.855 0.000 73.145 267.600 0.000 0.000 26.702 0.000 73.298 268.800 0.000 0.000 26.664 0.000 73.336 270.000 0.000 0.000 27.005 0.000 72.995 271.200 0.000 0.000 27.557 0.000 72.443 272.400 0.000 0.000 27.859 0.000 72.141 273.600 0.000 0.000 27.714 0.000 72.286 274.800 0.000 0.000 27.286 0.000 72.714 276.000 0.000 0.000 27.015 0.000 72.985 277.200 0.000 0.000 27.010 0.000 72.990 278.400 0.000 0.000 26.914 0.000 73.086 279.600 0.000 0.000 26.934 0.000 73.066 280.800 0.000 0.000 27.554 0.000 72.446 282.000 0.000 0.000 28.582 0.000 71.418 283.200 0.000 0.000 29.338 0.000 70.662 284.400 0.000 0.000 29.374 0.000 70.626 285.600 0.000 0.000 28.754 0.000 71.246 286.800 0.000 0.000 28.098 0.000 71.902 288.000 0.000 0.000 28.046 0.000 71.954 289.200 0.000 0.000 28.093 0.000 71.907 290.400 0.000 0.000 27.841 0.000 72.159 291.600 0.000 0.000 28.137 0.000 71.863 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 256.80 * L 1 S * 3.6656D-04 258.00 * L 1 S * 4.1525D-04 259.20 * L 1 S * 6.0181D-04 260.40 * L 1 S * 6.6152D-04 261.60 * L 1 S * 6.3076D-04 262.80 * L +1 S + + + + + + + + * 4.9660D-04 264.00 * L 1 S * 8.0534D-04 265.20 * L 1 S * 1.0967D-03 266.40 * L 1 S * 1.1708D-03 267.60 * L 1 S * 1.5786D-03 268.80 * L 1 S * 1.8069D-03 270.00 * L 1 S * 1.4898D-03 271.20 * L 1 S * 8.5315D-04 272.40 * L 1 S * 5.0071D-04 273.60 * L 1 S * 6.2964D-04 274.80 * L + 1 + S + + + + + + + * 1.1501D-03 276.00 * L 1 S * 1.4006D-03 277.20 * L 1 S * 1.5800D-03 278.40 * L 1 S * 1.6558D-03 279.60 * L 1 S * 1.6508D-03 280.80 * L 1 S * 9.7193D-04 282.00 * L 1 TE *-3.8914D-04 283.20 * L 1 S *-1.2515D-03 284.40 * L 1 S *-1.1305D-03 285.60 * L 1 S *-4.3547D-04 286.80 * L + 1 +S + + + + + + + * 3.5160D-04 288.00 * L 1 S * 6.4913D-04 289.20 * L 1 S * 5.0201D-05 290.40 * L 1 ET * 4.0611D-04 291.60 * L 1 S * 3.6065D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 1.0263D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 256.800 0.000 0.000 35.862 0.000 64.138 258.000 0.000 0.000 35.322 0.000 64.678 259.200 0.000 0.000 35.050 0.000 64.950 260.400 0.000 0.000 35.094 0.000 64.906 261.600 0.000 0.000 35.191 0.000 64.809 262.800 0.000 0.000 35.134 0.000 64.866 264.000 0.000 0.000 34.770 0.000 65.230 265.200 0.000 0.000 34.352 0.000 65.648 266.400 0.000 0.000 34.150 0.000 65.850 267.600 0.000 0.000 33.975 0.000 66.025 268.800 0.000 0.000 33.932 0.000 66.068 270.000 0.000 0.000 34.322 0.000 65.678 271.200 0.000 0.000 34.952 0.000 65.048 272.400 0.000 0.000 35.296 0.000 64.704 273.600 0.000 0.000 35.130 0.000 64.870 274.800 0.000 0.000 34.643 0.000 65.357 276.000 0.000 0.000 34.333 0.000 65.667 277.200 0.000 0.000 34.328 0.000 65.672 278.400 0.000 0.000 34.218 0.000 65.782 279.600 0.000 0.000 34.241 0.000 65.759 280.800 0.000 0.000 34.949 0.000 65.051 282.000 0.000 0.000 36.115 0.000 63.885 283.200 0.000 0.000 36.967 0.000 63.033 284.400 0.000 0.000 37.008 0.000 62.992 285.600 0.000 0.000 36.309 0.000 63.691 286.800 0.000 0.000 35.567 0.000 64.433 288.000 0.000 0.000 35.508 0.000 64.492 289.200 0.000 0.000 35.561 0.000 64.439 290.400 0.000 0.000 35.276 0.000 64.724 291.600 0.000 0.000 35.611 0.000 64.389 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 256.80 * L 1 S *-1.1294D-03 258.00 * L1 S *-1.4456D-04 259.20 * L 1 S *-4.0072D-05 260.40 * L 1 S *-8.3710D-04 261.60 * L 1 S *-2.2350D-04 262.80 * L 1+ S + + + + + + + + *-2.0170D-04 264.00 * L 1 S *-5.6617D-05 265.20 * L 1 S * 4.3876D-05 266.40 * L 1 S * 3.2289D-04 267.60 * L 1 S * 2.1673D-04 268.80 * L 1 S *-7.5433D-05 270.00 * L 1 S *-2.2234D-04 271.20 * L 1 S *-8.0775D-04 272.40 * L 1 TE *-1.1350D-03 273.60 * L 1 S *-1.0514D-03 274.80 * + 1 + S + + + + + + + *-1.6322D-03 276.00 * L 1 S *-1.4695D-03 277.20 * L 1 S *-1.2543D-03 278.40 * L 1 S *-1.3201D-03 279.60 * L 1 S *-1.2643D-03 280.80 * L 1 S *-1.9458D-03 282.00 * L 1 S *-3.3158D-03 283.20 * L 1 TE *-3.9106D-03 284.40 * L 1 S *-3.2049D-03 285.60 * L 1 S *-2.2833D-03 286.80 * L+1 +S + + + + + + + *-1.8451D-03 288.00 * L 1 S *-1.6976D-03 289.20 * L 1 S *-1.5327D-03 290.40 * L 1 S *-1.3692D-03 291.60 * L 1 S *-1.5423D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 1.5924D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 256.800 0.000 0.000 44.185 0.000 55.815 258.000 0.000 0.000 43.605 0.000 56.395 259.200 0.000 0.000 43.311 0.000 56.689 260.400 0.000 0.000 43.359 0.000 56.641 261.600 0.000 0.000 43.463 0.000 56.537 262.800 0.000 0.000 43.402 0.000 56.598 264.000 0.000 0.000 43.010 0.000 56.990 265.200 0.000 0.000 42.557 0.000 57.443 266.400 0.000 0.000 42.337 0.000 57.663 267.600 0.000 0.000 42.148 0.000 57.852 268.800 0.000 0.000 42.100 0.000 57.900 270.000 0.000 0.000 42.524 0.000 57.476 271.200 0.000 0.000 43.206 0.000 56.794 272.400 0.000 0.000 43.577 0.000 56.423 273.600 0.000 0.000 43.398 0.000 56.602 274.800 0.000 0.000 42.872 0.000 57.128 276.000 0.000 0.000 42.536 0.000 57.464 277.200 0.000 0.000 42.531 0.000 57.469 278.400 0.000 0.000 42.412 0.000 57.588 279.600 0.000 0.000 42.437 0.000 57.563 280.800 0.000 0.000 43.202 0.000 56.798 282.000 0.000 0.000 44.456 0.000 55.544 283.200 0.000 0.000 45.364 0.000 54.636 284.400 0.000 0.000 45.408 0.000 54.592 285.600 0.000 0.000 44.664 0.000 55.336 286.800 0.000 0.000 43.868 0.000 56.132 288.000 0.000 0.000 43.804 0.000 56.196 289.200 0.000 0.000 43.862 0.000 56.138 290.400 0.000 0.000 43.555 0.000 56.445 291.600 0.000 0.000 43.915 0.000 56.085 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 256.80 * * S * 1.2442D-04 258.00 * L1 S * 7.8506D-06 259.20 * * S * 9.3567D-05 260.40 * L1 S * 1.6351D-04 261.60 * * S *-2.3053D-04 262.80 * * + S + + + + + + + + *-1.2156D-04 264.00 * L1 S * 1.0929D-04 265.20 * * S * 2.9759D-04 266.40 * L1 S * 1.8951D-04 267.60 * L1 S * 5.8975D-04 268.80 * L1 S * 4.2400D-04 270.00 * * S * 1.5439D-04 271.20 * * S *-4.3343D-04 272.40 * * S *-6.4944D-04 273.60 * L1 S *-4.3813D-04 274.80 * +L1 + S + + + + + + + *-1.4558D-04 276.00 * L1 S * 3.8660D-05 277.20 * L1 S *-6.3978D-05 278.40 * L1 S * 3.7809D-05 279.60 * L1 S * 3.1997D-05 280.80 * L1 S *-6.3069D-04 282.00 * * S *-1.9400D-03 283.20 * 1L S *-2.3009D-03 284.40 * * TE *-1.9006D-03 285.60 * * S *-1.3220D-03 286.80 * + +E + + + + + + + *-8.3812D-04 288.00 * * S *-6.7777D-04 289.20 * * S *-7.3320D-04 290.40 * * S *-5.9372D-04 291.60 * * S *-6.5035D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 8.0789D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 256.800 0.000 0.000 50.145 0.000 49.855 258.000 0.000 0.000 49.556 0.000 50.444 259.200 0.000 0.000 49.258 0.000 50.742 260.400 0.000 0.000 49.307 0.000 50.693 261.600 0.000 0.000 49.412 0.000 50.588 262.800 0.000 0.000 49.350 0.000 50.650 264.000 0.000 0.000 48.950 0.000 51.050 265.200 0.000 0.000 48.488 0.000 51.512 266.400 0.000 0.000 48.264 0.000 51.736 267.600 0.000 0.000 48.070 0.000 51.930 268.800 0.000 0.000 48.021 0.000 51.979 270.000 0.000 0.000 48.455 0.000 51.545 271.200 0.000 0.000 49.151 0.000 50.849 272.400 0.000 0.000 49.528 0.000 50.472 273.600 0.000 0.000 49.346 0.000 50.654 274.800 0.000 0.000 48.810 0.000 51.190 276.000 0.000 0.000 48.467 0.000 51.533 277.200 0.000 0.000 48.462 0.000 51.538 278.400 0.000 0.000 48.340 0.000 51.660 279.600 0.000 0.000 48.365 0.000 51.635 280.800 0.000 0.000 49.147 0.000 50.853 282.000 0.000 0.000 50.419 0.000 49.581 283.200 0.000 0.000 51.338 0.000 48.662 284.400 0.000 0.000 51.382 0.000 48.618 285.600 0.000 0.000 50.630 0.000 49.370 286.800 0.000 0.000 49.824 0.000 50.176 288.000 0.000 0.000 49.759 0.000 50.241 289.200 0.000 0.000 49.818 0.000 50.182 290.400 0.000 0.000 49.505 0.000 50.495 291.600 0.000 0.000 49.871 0.000 50.129 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 256.80 * 1 L S *-3.7463D-04 258.00 * 1L S *-5.0350D-04 259.20 * 1 L S *-2.1490D-04 260.40 * 1 L S *-2.5861D-04 261.60 * 1 L S *-4.2418D-04 262.80 * 1 L+ S + + + + + + + + *-5.5565D-04 264.00 * 1 L S *-4.7281D-04 265.20 * 1 L S *-2.4727D-04 266.40 * 1 L S *-9.3581D-05 267.60 * 1 L S *-6.0182D-05 268.80 * 1 L S *-3.8348D-04 270.00 * 1 L S *-6.6353D-04 271.20 * 1 L S *-1.0306D-03 272.40 * 1 L S *-1.3790D-03 273.60 * 1 L S *-1.1156D-03 274.80 * + L + S + + + + + + + *-9.0617D-04 276.00 * 1 L S *-4.5557D-04 277.20 * 1 L S *-6.4439D-04 278.40 * 1 L S *-7.6830D-04 279.60 * 1 L S *-6.1865D-04 280.80 * 1 L S *-1.4507D-03 282.00 * 1 L S *-2.2185D-03 283.20 * 1 L S *-2.4972D-03 284.40 * 1 L S *-2.3881D-03 285.60 * 1 L S *-1.5872D-03 286.80 * 1+L + + + + + + + + *-9.0658D-04 288.00 * 1 L S *-1.0431D-03 289.20 * 1 L S *-9.5097D-04 290.40 * 1 L S *-1.1000D-03 291.60 * 1 L TE *-1.0018D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 1.0989D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 256.800 0.000 0.000 56.837 0.000 43.163 258.000 0.000 0.000 56.258 0.000 43.742 259.200 0.000 0.000 55.964 0.000 44.036 260.400 0.000 0.000 56.013 0.000 43.987 261.600 0.000 0.000 56.117 0.000 43.883 262.800 0.000 0.000 56.055 0.000 43.945 264.000 0.000 0.000 55.661 0.000 44.339 265.200 0.000 0.000 55.204 0.000 44.796 266.400 0.000 0.000 54.982 0.000 45.018 267.600 0.000 0.000 54.789 0.000 45.211 268.800 0.000 0.000 54.741 0.000 45.259 270.000 0.000 0.000 55.171 0.000 44.829 271.200 0.000 0.000 55.859 0.000 44.141 272.400 0.000 0.000 56.230 0.000 43.770 273.600 0.000 0.000 56.051 0.000 43.949 274.800 0.000 0.000 55.522 0.000 44.478 276.000 0.000 0.000 55.183 0.000 44.817 277.200 0.000 0.000 55.178 0.000 44.822 278.400 0.000 0.000 55.057 0.000 44.943 279.600 0.000 0.000 55.082 0.000 44.918 280.800 0.000 0.000 55.855 0.000 44.145 282.000 0.000 0.000 57.106 0.000 42.894 283.200 0.000 0.000 58.004 0.000 41.996 284.400 0.000 0.000 58.046 0.000 41.954 285.600 0.000 0.000 57.312 0.000 42.688 286.800 0.000 0.000 56.522 0.000 43.478 288.000 0.000 0.000 56.458 0.000 43.542 289.200 0.000 0.000 56.516 0.000 43.484 290.400 0.000 0.000 56.208 0.000 43.792 291.600 0.000 0.000 56.568 0.000 43.432 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 256.80 * 1 L S *-1.8491D-04 258.00 * 1 L S *-2.5055D-05 259.20 * 1 L S *-7.7955D-05 260.40 * 1 L S * 1.0195D-06 261.60 * 1 L S *-1.1582D-04 262.80 * 1 + S + + + + + + + + *-4.3292D-04 264.00 * 1 L S *-1.4450D-04 265.20 * 1 L S *-4.9460D-06 266.40 * 1 L S * 6.9560D-05 267.60 * 1 L S *-7.2836D-05 268.80 * 1 L S * 5.7153D-05 270.00 * 1 L S *-1.8892D-04 271.20 * 1 L S *-5.3505D-04 272.40 * 1 L S *-8.3894D-04 273.60 * 1 L S *-7.0698D-04 274.80 * 1+ L + S + + + + + + + *-3.8772D-04 276.00 * 1 L S *-1.9055D-04 277.20 * 1 L S *-4.2902D-04 278.40 * 1 L S *-2.0724D-04 279.60 * 1 L S *-5.5821D-04 280.80 * 1 L TE *-9.8080D-04 282.00 * 1 L S *-1.6933D-03 283.20 * 1 L S *-1.9164D-03 284.40 * 1 L S *-1.6935D-03 285.60 * 1 L S *-1.1557D-03 286.80 * 1 + L + + + + + + + + *-6.6648D-04 288.00 * 1 L S *-6.8807D-04 289.20 * 1 L TE *-6.9060D-04 290.40 * 1 L S *-6.3544D-04 291.60 * 1 L S *-6.8471D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 7.5428D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 256.800 0.000 0.000 62.428 0.000 37.572 258.000 0.000 0.000 61.874 0.000 38.126 259.200 0.000 0.000 61.592 0.000 38.408 260.400 0.000 0.000 61.639 0.000 38.361 261.600 0.000 0.000 61.738 0.000 38.262 262.800 0.000 0.000 61.679 0.000 38.321 264.000 0.000 0.000 61.301 0.000 38.699 265.200 0.000 0.000 60.861 0.000 39.139 266.400 0.000 0.000 60.647 0.000 39.353 267.600 0.000 0.000 60.461 0.000 39.539 268.800 0.000 0.000 60.415 0.000 39.585 270.000 0.000 0.000 60.830 0.000 39.170 271.200 0.000 0.000 61.491 0.000 38.509 272.400 0.000 0.000 61.847 0.000 38.153 273.600 0.000 0.000 61.676 0.000 38.324 274.800 0.000 0.000 61.167 0.000 38.833 276.000 0.000 0.000 60.841 0.000 39.159 277.200 0.000 0.000 60.836 0.000 39.164 278.400 0.000 0.000 60.720 0.000 39.280 279.600 0.000 0.000 60.744 0.000 39.256 280.800 0.000 0.000 61.487 0.000 38.513 282.000 0.000 0.000 62.685 0.000 37.315 283.200 0.000 0.000 63.541 0.000 36.459 284.400 0.000 0.000 63.581 0.000 36.419 285.600 0.000 0.000 62.882 0.000 37.118 286.800 0.000 0.000 62.127 0.000 37.873 288.000 0.000 0.000 62.065 0.000 37.935 289.200 0.000 0.000 62.121 0.000 37.879 290.400 0.000 0.000 61.826 0.000 38.174 291.600 0.000 0.000 62.171 0.000 37.829 1 COMPARISON SPECTRA NUMBER 13 RESIDUAL 256.80 * 1 L S *-7.1580D-05 258.00 * 1 L S *-6.1817D-07 259.20 * 1 L S *-1.6250D-04 260.40 * 1 L S *-3.7425D-04 261.60 * 1 L S *-3.3823D-04 262.80 * 1 +L S + + + + + + + + *-3.4791D-04 264.00 * 1 L S *-2.7876D-04 265.20 * 1 L S *-1.9717D-04 266.40 * 1 L S *-4.8748D-04 267.60 * 1 L S *-3.4487D-04 268.80 * 1 L S *-3.6896D-04 270.00 * 1 L S *-5.7912D-04 271.20 * 1 L S *-1.0436D-03 272.40 * 1 L S *-9.2327D-04 273.60 * 1 L S *-9.8878D-04 274.80 * 1 + L + S + + + + + + + *-6.1181D-04 276.00 * 1 L S *-7.9588D-04 277.20 * 1 L S *-8.7652D-04 278.40 * 1 L S *-8.6226D-04 279.60 * 1 L S *-1.0961D-03 280.80 * 1 L S *-1.2754D-03 282.00 * 1 L S *-1.6379D-03 283.20 * 1 L S *-1.7552D-03 284.40 * 1 L S *-1.5186D-03 285.60 * 1 L S *-1.0600D-03 286.80 * 1 + L + + + + + + + + *-7.1217D-04 288.00 * 1 L S *-6.5970D-04 289.20 * 1 L S *-7.6474D-04 290.40 * 1 L S *-5.4371D-04 291.60 * 1 L S *-6.9147D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 13 = 8.5324D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 256.800 0.000 0.000 68.606 0.000 31.394 258.000 0.000 0.000 68.097 0.000 31.903 259.200 0.000 0.000 67.837 0.000 32.163 260.400 0.000 0.000 67.880 0.000 32.120 261.600 0.000 0.000 67.972 0.000 32.028 262.800 0.000 0.000 67.917 0.000 32.083 264.000 0.000 0.000 67.568 0.000 32.432 265.200 0.000 0.000 67.161 0.000 32.839 266.400 0.000 0.000 66.963 0.000 33.037 267.600 0.000 0.000 66.790 0.000 33.210 268.800 0.000 0.000 66.747 0.000 33.253 270.000 0.000 0.000 67.132 0.000 32.868 271.200 0.000 0.000 67.743 0.000 32.257 272.400 0.000 0.000 68.072 0.000 31.928 273.600 0.000 0.000 67.914 0.000 32.086 274.800 0.000 0.000 67.444 0.000 32.556 276.000 0.000 0.000 67.143 0.000 32.857 277.200 0.000 0.000 67.138 0.000 32.862 278.400 0.000 0.000 67.030 0.000 32.970 279.600 0.000 0.000 67.053 0.000 32.947 280.800 0.000 0.000 67.740 0.000 32.260 282.000 0.000 0.000 68.842 0.000 31.158 283.200 0.000 0.000 69.625 0.000 30.375 284.400 0.000 0.000 69.662 0.000 30.338 285.600 0.000 0.000 69.022 0.000 30.978 286.800 0.000 0.000 68.329 0.000 31.671 288.000 0.000 0.000 68.273 0.000 31.727 289.200 0.000 0.000 68.324 0.000 31.676 290.400 0.000 0.000 68.052 0.000 31.948 291.600 0.000 0.000 68.370 0.000 31.630 1 COMPARISON SPECTRA NUMBER 14 RESIDUAL 256.80 * 1 L S *-5.5525D-04 258.00 * 1 L S *-9.4926D-04 259.20 * 1 L S *-6.5731D-04 260.40 * 1 L S *-8.0583D-04 261.60 * 1 L S *-8.1271D-04 262.80 * 1 + L S + + + + + + + + *-9.7312D-04 264.00 * 1 L S *-8.1433D-04 265.20 * 1 L S *-1.0980D-03 266.40 * 1 L TE *-1.0432D-03 267.60 * 1 L S *-1.3784D-03 268.80 * 1 L S *-1.3905D-03 270.00 * 1 L S *-1.7015D-03 271.20 * 1 L TE *-1.6649D-03 272.40 * 1 L S *-1.6029D-03 273.60 * 1 L TE *-1.6423D-03 274.80 * 1 + L + S + + + + + + + *-1.4831D-03 276.00 * 1 L TE *-1.5973D-03 277.20 * 1 L TE *-1.8813D-03 278.40 * 1 L TE *-1.7159D-03 279.60 * 1 L S *-1.6345D-03 280.80 * 1 L S *-1.8728D-03 282.00 * 1 L S *-1.8387D-03 283.20 * 1 L S *-1.5440D-03 284.40 * 1 L S *-1.7052D-03 285.60 * 1 L S *-1.4220D-03 286.80 * 1 + L + + + + + + + + *-1.4511D-03 288.00 * 1 L S *-1.2730D-03 289.20 * 1 L S *-1.2154D-03 290.40 * 1 L S *-1.2890D-03 291.60 * 1 L S *-1.3863D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 14 = 1.4205D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 256.800 0.000 0.000 75.060 0.000 24.940 258.000 0.000 0.000 74.617 0.000 25.383 259.200 0.000 0.000 74.390 0.000 25.610 260.400 0.000 0.000 74.427 0.000 25.573 261.600 0.000 0.000 74.508 0.000 25.492 262.800 0.000 0.000 74.460 0.000 25.540 264.000 0.000 0.000 74.155 0.000 25.845 265.200 0.000 0.000 73.799 0.000 26.201 266.400 0.000 0.000 73.625 0.000 26.375 267.600 0.000 0.000 73.474 0.000 26.526 268.800 0.000 0.000 73.436 0.000 26.564 270.000 0.000 0.000 73.773 0.000 26.227 271.200 0.000 0.000 74.308 0.000 25.692 272.400 0.000 0.000 74.595 0.000 25.405 273.600 0.000 0.000 74.457 0.000 25.543 274.800 0.000 0.000 74.047 0.000 25.953 276.000 0.000 0.000 73.783 0.000 26.217 277.200 0.000 0.000 73.778 0.000 26.222 278.400 0.000 0.000 73.684 0.000 26.316 279.600 0.000 0.000 73.704 0.000 26.296 280.800 0.000 0.000 74.305 0.000 25.695 282.000 0.000 0.000 75.265 0.000 24.735 283.200 0.000 0.000 75.943 0.000 24.057 284.400 0.000 0.000 75.975 0.000 24.025 285.600 0.000 0.000 75.422 0.000 24.578 286.800 0.000 0.000 74.819 0.000 25.181 288.000 0.000 0.000 74.770 0.000 25.230 289.200 0.000 0.000 74.814 0.000 25.186 290.400 0.000 0.000 74.578 0.000 25.422 291.600 0.000 0.000 74.855 0.000 25.145 1 COMPARISON SPECTRA NUMBER 15 RESIDUAL 256.80 * 1 L S *-4.6653D-04 258.00 * 1 L S *-5.5146D-04 259.20 * 1 L S *-5.7553D-04 260.40 * 1 L S *-6.5097D-04 261.60 * 1 L S *-7.2584D-04 262.80 * 1 + L S + + + + + + + + *-7.4831D-04 264.00 * 1 L S *-9.7656D-04 265.20 * 1 L S *-1.0244D-03 266.40 * 1 L S *-1.0096D-03 267.60 * 1 L S *-1.1666D-03 268.80 * 1 L S *-1.2031D-03 270.00 * 1 L S *-1.1285D-03 271.20 * 1 L S *-1.1899D-03 272.40 * 1 L S *-1.2039D-03 273.60 * 1 L S *-1.1391D-03 274.80 * 1 + L + S + + + + + + + *-1.1259D-03 276.00 * 1 L S *-1.2425D-03 277.20 * 1 L S *-1.1565D-03 278.40 * 1 L S *-1.5130D-03 279.60 * 1 L S *-1.4386D-03 280.80 * 1 L S *-1.3573D-03 282.00 * 1 L TE *-1.0102D-03 283.20 * 1 L S *-6.7901D-04 284.40 * 1 L S *-5.3775D-04 285.60 * 1 L S *-5.1786D-04 286.80 * 1 + L S+ + + + + + + + *-7.7104D-04 288.00 * 1 L S *-9.7043D-04 289.20 * 1 L S *-9.6018D-04 290.40 * 1 L S *-9.6842D-04 291.60 * 1 L S *-8.9975D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 15 = 1.0209D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 256.800 0.000 0.000 80.164 0.000 19.836 258.000 0.000 0.000 79.787 0.000 20.213 259.200 0.000 0.000 79.593 0.000 20.407 260.400 0.000 0.000 79.625 0.000 20.375 261.600 0.000 0.000 79.694 0.000 20.306 262.800 0.000 0.000 79.653 0.000 20.347 264.000 0.000 0.000 79.393 0.000 20.607 265.200 0.000 0.000 79.089 0.000 20.911 266.400 0.000 0.000 78.940 0.000 21.060 267.600 0.000 0.000 78.810 0.000 21.190 268.800 0.000 0.000 78.778 0.000 21.222 270.000 0.000 0.000 79.067 0.000 20.933 271.200 0.000 0.000 79.524 0.000 20.476 272.400 0.000 0.000 79.768 0.000 20.232 273.600 0.000 0.000 79.651 0.000 20.349 274.800 0.000 0.000 79.300 0.000 20.700 276.000 0.000 0.000 79.075 0.000 20.925 277.200 0.000 0.000 79.071 0.000 20.929 278.400 0.000 0.000 78.990 0.000 21.010 279.600 0.000 0.000 79.007 0.000 20.993 280.800 0.000 0.000 79.521 0.000 20.479 282.000 0.000 0.000 80.338 0.000 19.662 283.200 0.000 0.000 80.912 0.000 19.088 284.400 0.000 0.000 80.939 0.000 19.061 285.600 0.000 0.000 80.470 0.000 19.530 286.800 0.000 0.000 79.959 0.000 20.041 288.000 0.000 0.000 79.917 0.000 20.083 289.200 0.000 0.000 79.955 0.000 20.045 290.400 0.000 0.000 79.754 0.000 20.246 291.600 0.000 0.000 79.989 0.000 20.011 1 COMPARISON SPECTRA NUMBER 16 RESIDUAL 256.80 *1 L S *-3.9775D-04 258.00 * 1 L S *-5.3796D-04 259.20 * 1 L S *-4.0797D-04 260.40 * 1 L TE *-5.5186D-04 261.60 * 1 L S *-5.6018D-04 262.80 * 1 + L S + + + + + + + + *-5.5901D-04 264.00 * 1 L S *-6.8313D-04 265.20 * 1 L S *-9.0868D-04 266.40 * 1 L S *-1.2014D-03 267.60 * 1 L S *-9.8682D-04 268.80 * 1 L S *-1.0977D-03 270.00 * 1 L S *-1.0511D-03 271.20 * 1 L S *-1.0983D-03 272.40 * 1 L TE *-7.9834D-04 273.60 * 1 L S *-1.0011D-03 274.80 * 1 + L+ S + + + + + + + *-1.0116D-03 276.00 * 1 L S *-1.1441D-03 277.20 * 1 L S *-1.1681D-03 278.40 * 1 L S *-1.2008D-03 279.60 * 1 L S *-1.5884D-03 280.80 * 1 L S *-1.2609D-03 282.00 * 1 L S *-3.5856D-04 283.20 * 1 L S *-1.5476D-04 284.40 * 1 L S *-3.7499D-05 285.60 * 1 L S *-2.4646D-04 286.80 * 1 + L S+ + + + + + + + *-4.6767D-04 288.00 * 1 L S *-6.8990D-04 289.20 * 1 L S *-4.2281D-04 290.40 * 1 L S *-4.9381D-04 291.60 * 1 L S *-6.8812D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 16 = 8.6037D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 256.800 0.000 0.000 84.829 0.000 15.171 258.000 0.000 0.000 84.523 0.000 15.477 259.200 0.000 0.000 84.366 0.000 15.634 260.400 0.000 0.000 84.392 0.000 15.608 261.600 0.000 0.000 84.448 0.000 15.552 262.800 0.000 0.000 84.415 0.000 15.585 264.000 0.000 0.000 84.203 0.000 15.797 265.200 0.000 0.000 83.956 0.000 16.044 266.400 0.000 0.000 83.834 0.000 16.166 267.600 0.000 0.000 83.729 0.000 16.271 268.800 0.000 0.000 83.702 0.000 16.298 270.000 0.000 0.000 83.938 0.000 16.062 271.200 0.000 0.000 84.310 0.000 15.690 272.400 0.000 0.000 84.508 0.000 15.492 273.600 0.000 0.000 84.413 0.000 15.587 274.800 0.000 0.000 84.128 0.000 15.872 276.000 0.000 0.000 83.945 0.000 16.055 277.200 0.000 0.000 83.941 0.000 16.059 278.400 0.000 0.000 83.876 0.000 16.124 279.600 0.000 0.000 83.889 0.000 16.111 280.800 0.000 0.000 84.308 0.000 15.692 282.000 0.000 0.000 84.969 0.000 15.031 283.200 0.000 0.000 85.433 0.000 14.567 284.400 0.000 0.000 85.455 0.000 14.545 285.600 0.000 0.000 85.077 0.000 14.923 286.800 0.000 0.000 84.663 0.000 15.337 288.000 0.000 0.000 84.629 0.000 15.371 289.200 0.000 0.000 84.659 0.000 15.341 290.400 0.000 0.000 84.496 0.000 15.504 291.600 0.000 0.000 84.687 0.000 15.313 1 COMPARISON SPECTRA NUMBER 17 RESIDUAL 256.80 *1 L S *-2.0364D-04 258.00 *1 LS *-2.5497D-04 259.20 *1 LS *-3.1304D-04 260.40 *1 LS *-3.1190D-05 261.60 *1 L S *-6.4752D-05 262.80 *1 + L S + + + + + + + + * 1.4820D-04 264.00 *1 L S *-1.4241D-04 265.20 * 1 L S *-2.5279D-04 266.40 * 1 L S *-4.0992D-04 267.60 * 1 L S *-7.5428D-04 268.80 * 1 L S *-8.7142D-04 270.00 * 1 L S *-5.8583D-04 271.20 * 1 L S * 1.7579D-04 272.40 * 1 L S * 4.4711D-04 273.60 * 1 L S * 1.8379D-04 274.80 * 1 + L+ S + + + + + + + *-1.5230D-04 276.00 * 1 L S *-4.2666D-04 277.20 * 1 L S *-3.0106D-04 278.40 * 1 L S *-3.6186D-04 279.60 * 1 L S *-4.5344D-04 280.80 * 1 L S * 2.6907D-04 282.00 * 1 L S * 1.0684D-03 283.20 * 1 L S * 1.5203D-03 284.40 * 1 L S * 1.2766D-03 285.60 * 1 L S * 6.9766D-04 286.80 * 1 + L S+ + + + + + + + * 2.9987D-04 288.00 * 1 L S * 1.2117D-04 289.20 * 1 L S * 1.4371D-04 290.40 * 1 L S *-1.1830D-05 291.60 * 1 L S * 1.2619D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 17 = 5.5197D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 256.800 0.000 0.000 88.553 0.000 11.447 258.000 0.000 0.000 88.312 0.000 11.688 259.200 0.000 0.000 88.188 0.000 11.812 260.400 0.000 0.000 88.209 0.000 11.791 261.600 0.000 0.000 88.253 0.000 11.747 262.800 0.000 0.000 88.227 0.000 11.773 264.000 0.000 0.000 88.060 0.000 11.940 265.200 0.000 0.000 87.864 0.000 12.136 266.400 0.000 0.000 87.768 0.000 12.232 267.600 0.000 0.000 87.684 0.000 12.316 268.800 0.000 0.000 87.663 0.000 12.337 270.000 0.000 0.000 87.850 0.000 12.150 271.200 0.000 0.000 88.144 0.000 11.856 272.400 0.000 0.000 88.300 0.000 11.700 273.600 0.000 0.000 88.225 0.000 11.775 274.800 0.000 0.000 88.000 0.000 12.000 276.000 0.000 0.000 87.855 0.000 12.145 277.200 0.000 0.000 87.853 0.000 12.147 278.400 0.000 0.000 87.800 0.000 12.200 279.600 0.000 0.000 87.811 0.000 12.189 280.800 0.000 0.000 88.142 0.000 11.858 282.000 0.000 0.000 88.664 0.000 11.336 283.200 0.000 0.000 89.028 0.000 10.972 284.400 0.000 0.000 89.045 0.000 10.955 285.600 0.000 0.000 88.748 0.000 11.252 286.800 0.000 0.000 88.422 0.000 11.578 288.000 0.000 0.000 88.396 0.000 11.604 289.200 0.000 0.000 88.420 0.000 11.580 290.400 0.000 0.000 88.291 0.000 11.709 291.600 0.000 0.000 88.442 0.000 11.558 1 COMPARISON SPECTRA NUMBER 18 RESIDUAL 256.80 *1 LS * 3.1785D-04 258.00 *1 LS * 2.7479D-04 259.20 *1 LS * 4.1764D-04 260.40 *1 LS * 4.4324D-04 261.60 *1 L S * 5.0077D-04 262.80 *1 + LS + + + + + + + + * 7.0127D-04 264.00 *1 L S * 5.2764D-04 265.20 *1 LS * 4.6556D-04 266.40 *1 L S * 2.4464D-04 267.60 *1 L S * 3.1322D-04 268.80 * 1 L S * 4.7661D-04 270.00 * 1 L S * 6.9815D-04 271.20 * 1 L ET * 1.2740D-03 272.40 * 1 L S * 1.4935D-03 273.60 * 1 L S * 1.4408D-03 274.80 * 1 + + S + + + + + + + * 9.6014D-04 276.00 * 1 L S * 7.2571D-04 277.20 * 1 L S * 9.3921D-04 278.40 * 1 L S * 7.7477D-04 279.60 * 1 L S * 1.0445D-03 280.80 * 1 L S * 1.8049D-03 282.00 * 1 L S * 2.7132D-03 283.20 * 1 L S * 3.0767D-03 284.40 *1 L S * 2.9951D-03 285.60 *1 LET * 1.9808D-03 286.80 *1 + L S+ + + + + + + + * 1.2768D-03 288.00 *1 L S * 1.3390D-03 289.20 *1 LS * 1.3470D-03 290.40 *1 LS * 1.3552D-03 291.60 *1 LS * 1.5499D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 18 = 1.3780D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 256.800 0.000 0.000 91.070 0.000 8.930 258.000 0.000 0.000 90.877 0.000 9.123 259.200 0.000 0.000 90.777 0.000 9.223 260.400 0.000 0.000 90.793 0.000 9.207 261.600 0.000 0.000 90.829 0.000 9.171 262.800 0.000 0.000 90.808 0.000 9.192 264.000 0.000 0.000 90.674 0.000 9.326 265.200 0.000 0.000 90.516 0.000 9.484 266.400 0.000 0.000 90.439 0.000 9.561 267.600 0.000 0.000 90.371 0.000 9.629 268.800 0.000 0.000 90.354 0.000 9.646 270.000 0.000 0.000 90.505 0.000 9.495 271.200 0.000 0.000 90.741 0.000 9.259 272.400 0.000 0.000 90.867 0.000 9.133 273.600 0.000 0.000 90.807 0.000 9.193 274.800 0.000 0.000 90.626 0.000 9.374 276.000 0.000 0.000 90.509 0.000 9.491 277.200 0.000 0.000 90.507 0.000 9.493 278.400 0.000 0.000 90.465 0.000 9.535 279.600 0.000 0.000 90.474 0.000 9.526 280.800 0.000 0.000 90.740 0.000 9.260 282.000 0.000 0.000 91.159 0.000 8.841 283.200 0.000 0.000 91.450 0.000 8.550 284.400 0.000 0.000 91.464 0.000 8.536 285.600 0.000 0.000 91.226 0.000 8.774 286.800 0.000 0.000 90.965 0.000 9.035 288.000 0.000 0.000 90.944 0.000 9.056 289.200 0.000 0.000 90.963 0.000 9.037 290.400 0.000 0.000 90.860 0.000 9.140 291.600 0.000 0.000 90.980 0.000 9.020 1 COMPARISON SPECTRA NUMBER 19 RESIDUAL 256.80 * S * 1.7992D-03 258.00 * LS * 1.6222D-03 259.20 * LS * 9.0185D-04 260.40 *1 LS * 1.3132D-03 261.60 *1 LS * 1.5019D-03 262.80 *1 + LS + + + + + + + + * 1.5055D-03 264.00 *1 LS * 1.3669D-03 265.20 *1 LS * 1.1359D-03 266.40 *1 LET * 1.5242D-03 267.60 *1 L S * 1.3714D-03 268.80 *1 LS * 1.5915D-03 270.00 *1 L S * 2.0126D-03 271.20 *1 LS * 2.8164D-03 272.40 *1 L S * 3.0616D-03 273.60 *1 LET * 2.9637D-03 274.80 *1 + +ET + + + + + + + * 2.4597D-03 276.00 *1 LS * 2.4567D-03 277.20 *1 L S * 2.4042D-03 278.40 *1 L S * 2.5089D-03 279.60 *1 LET * 2.7232D-03 280.80 *1 LS * 3.5941D-03 282.00 *1 LET * 4.8333D-03 283.20 *1 LET * 5.1276D-03 284.40 *1 LS * 4.4310D-03 285.60 *1 LS * 3.3619D-03 286.80 *1 + L S+ + + + + + + + * 2.6572D-03 288.00 *1 LET * 2.7289D-03 289.20 *1 LS * 2.5795D-03 290.40 *1 LS * 2.3028D-03 291.60 *1 LS * 2.5448D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 19 = 2.6973D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 256.800 0.000 0.000 92.987 0.000 7.013 258.000 0.000 0.000 92.832 0.000 7.168 259.200 0.000 0.000 92.752 0.000 7.248 260.400 0.000 0.000 92.765 0.000 7.235 261.600 0.000 0.000 92.793 0.000 7.207 262.800 0.000 0.000 92.777 0.000 7.223 264.000 0.000 0.000 92.669 0.000 7.331 265.200 0.000 0.000 92.542 0.000 7.458 266.400 0.000 0.000 92.480 0.000 7.520 267.600 0.000 0.000 92.426 0.000 7.574 268.800 0.000 0.000 92.412 0.000 7.588 270.000 0.000 0.000 92.533 0.000 7.467 271.200 0.000 0.000 92.723 0.000 7.277 272.400 0.000 0.000 92.824 0.000 7.176 273.600 0.000 0.000 92.776 0.000 7.224 274.800 0.000 0.000 92.631 0.000 7.369 276.000 0.000 0.000 92.536 0.000 7.464 277.200 0.000 0.000 92.535 0.000 7.465 278.400 0.000 0.000 92.501 0.000 7.499 279.600 0.000 0.000 92.508 0.000 7.492 280.800 0.000 0.000 92.722 0.000 7.278 282.000 0.000 0.000 93.058 0.000 6.942 283.200 0.000 0.000 93.292 0.000 6.708 284.400 0.000 0.000 93.303 0.000 6.697 285.600 0.000 0.000 93.112 0.000 6.888 286.800 0.000 0.000 92.903 0.000 7.097 288.000 0.000 0.000 92.886 0.000 7.114 289.200 0.000 0.000 92.901 0.000 7.099 290.400 0.000 0.000 92.818 0.000 7.182 291.600 0.000 0.000 92.915 0.000 7.085