SS QQQQ U U AAA DDDD S S Q Q U U A A D D S Q Q U U A A D D SS Q Q U U AAAAA D D S Q Q U U A A D D S Q Q U U A A D D S S Q Q Q U U A A D D SS QQQQ UUU A A DDDD Q Titrace Sylva Bordovska METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* ABSENT ABSENT 710h ABSENT H ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 710h(1)H(1)................... 5.6600 VARY VARY 2 710h(1)H(2)................... 14.7200 VARY VARY 3 710h(1)H(3)................... 25.3700 VARY VARY NUMBER OF METALS = 0 NUMBER OF LIGANDS = 1 NUMBER OF COMPLEXES = 3 NUMBER OF CONSTANT TO BE VARIED = 3 NUMBER OF SETS OF MOLAR ABSORPTIVITIES TO BE FOUND = 4 THE FOLLOWING#MOL. ABS. OF THE COMPONENT(S) WILL BE VARIED. I.E... 710h 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 300.9 TO 381.9 AT 2.1 INTERVALS ABSORBANCE MATRIX FOR 17 SOLUTIONS AND 39 WAVELENGTHES SOLN. A B S O R B A N C E M E A S U R E D 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 0.2010 0.2030 0.2068 0.2168 0.2304 0.2457 0.2639 0.2862 0.3115 0.3398 0.3668 0.3912 0.4128 0.4317 0.4489 0.4670 0.4844 0.5014 0.5137 0.5172 0.5148 0.5062 0.4923 0.4722 0.4485 0.4271 0.4095 0.3959 0.3886 0.3869 0.3895 0.3946 0.4015 0.4125 0.4243 0.4423 0.4628 0.4845 0.5084 2 0.2023 0.2033 0.2089 0.2181 0.2313 0.2463 0.2643 0.2858 0.3113 0.3386 0.3658 0.3893 0.4117 0.4300 0.4482 0.4663 0.4833 0.4986 0.5093 0.5143 0.5141 0.5051 0.4902 0.4722 0.4511 0.4321 0.4152 0.4026 0.3962 0.3961 0.3992 0.4049 0.4127 0.4223 0.4331 0.4504 0.4711 0.4939 0.5169 3 0.2031 0.2045 0.2097 0.2191 0.2329 0.2494 0.2679 0.2869 0.3106 0.3373 0.3619 0.3867 0.4097 0.4272 0.4446 0.4612 0.4754 0.4904 0.5014 0.5058 0.5073 0.5013 0.4909 0.4764 0.4603 0.4452 0.4333 0.4264 0.4249 0.4275 0.4321 0.4374 0.4448 0.4543 0.4646 0.4800 0.5009 0.5226 0.5438 4 0.2030 0.2056 0.2113 0.2216 0.2343 0.2507 0.2687 0.2894 0.3113 0.3371 0.3619 0.3867 0.4090 0.4268 0.4436 0.4598 0.4746 0.4891 0.4983 0.5052 0.5065 0.5017 0.4918 0.4777 0.4629 0.4490 0.4369 0.4307 0.4315 0.4355 0.4407 0.4462 0.4532 0.4614 0.4730 0.4890 0.5082 0.5301 0.5534 5 0.2030 0.2057 0.2117 0.2212 0.2356 0.2518 0.2691 0.2879 0.3108 0.3356 0.3608 0.3848 0.4066 0.4264 0.4417 0.4563 0.4699 0.4823 0.4928 0.4993 0.5022 0.4978 0.4899 0.4801 0.4673 0.4548 0.4457 0.4438 0.4465 0.4524 0.4606 0.4658 0.4728 0.4792 0.4892 0.5041 0.5250 0.5478 0.5677 6 0.2044 0.2057 0.2128 0.2231 0.2379 0.2545 0.2715 0.2889 0.3119 0.3348 0.3591 0.3823 0.4050 0.4238 0.4380 0.4525 0.4640 0.4768 0.4882 0.4965 0.4978 0.4958 0.4897 0.4822 0.4709 0.4629 0.4580 0.4576 0.4625 0.4724 0.4803 0.4865 0.4927 0.4995 0.5067 0.5222 0.5425 0.5628 0.5825 7 0.2042 0.2066 0.2130 0.2237 0.2387 0.2550 0.2725 0.2891 0.3088 0.3318 0.3568 0.3797 0.4018 0.4218 0.4370 0.4493 0.4620 0.4735 0.4850 0.4918 0.4947 0.4947 0.4897 0.4840 0.4745 0.4671 0.4636 0.4667 0.4752 0.4859 0.4964 0.5029 0.5082 0.5142 0.5222 0.5359 0.5552 0.5764 0.5952 8 0.2047 0.2071 0.2136 0.2238 0.2402 0.2550 0.2731 0.2898 0.3091 0.3322 0.3567 0.3788 0.4009 0.4207 0.4366 0.4499 0.4611 0.4724 0.4829 0.4903 0.4942 0.4937 0.4901 0.4828 0.4754 0.4685 0.4677 0.4719 0.4810 0.4909 0.5022 0.5098 0.5138 0.5207 0.5270 0.5417 0.5616 0.5834 0.6022 9 0.2048 0.2072 0.2140 0.2259 0.2421 0.2593 0.2735 0.2905 0.3088 0.3307 0.3535 0.3759 0.3986 0.4163 0.4315 0.4428 0.4526 0.4627 0.4730 0.4814 0.4887 0.4908 0.4898 0.4879 0.4832 0.4806 0.4851 0.4944 0.5066 0.5220 0.5345 0.5439 0.5482 0.5502 0.5562 0.5683 0.5879 0.6090 0.6257 10 0.2056 0.2082 0.2155 0.2269 0.2438 0.2608 0.2746 0.2912 0.3077 0.3266 0.3489 0.3715 0.3932 0.4135 0.4269 0.4367 0.4451 0.4529 0.4638 0.4733 0.4796 0.4850 0.4877 0.4905 0.4897 0.4932 0.5019 0.5167 0.5350 0.5546 0.5714 0.5798 0.5823 0.5831 0.5862 0.5987 0.6161 0.6365 0.6528 11 0.2063 0.2090 0.2173 0.2311 0.2469 0.2628 0.2771 0.2913 0.3054 0.3232 0.3422 0.3652 0.3891 0.4078 0.4193 0.4267 0.4325 0.4401 0.4498 0.4616 0.4718 0.4805 0.4882 0.4956 0.5018 0.5115 0.5265 0.5472 0.5744 0.6010 0.6211 0.6289 0.6316 0.6309 0.6313 0.6393 0.6567 0.6747 0.6902 12 0.2063 0.2097 0.2186 0.2333 0.2511 0.2675 0.2805 0.2917 0.3039 0.3183 0.3382 0.3584 0.3805 0.4011 0.4125 0.4172 0.4198 0.4250 0.4334 0.4455 0.4596 0.4733 0.4861 0.4997 0.5143 0.5297 0.5535 0.5841 0.6192 0.6536 0.6783 0.6888 0.6882 0.6851 0.6822 0.6874 0.7029 0.7213 0.7317 13 0.2056 0.2116 0.2210 0.2366 0.2546 0.2715 0.2844 0.2930 0.3018 0.3124 0.3295 0.3495 0.3726 0.3908 0.4017 0.4046 0.4036 0.4070 0.4141 0.4295 0.4453 0.4661 0.4836 0.5047 0.5278 0.5537 0.5880 0.6290 0.6741 0.7149 0.7450 0.7591 0.7575 0.7483 0.7399 0.7426 0.7546 0.7685 0.7763 14 0.2061 0.2131 0.2225 0.2397 0.2576 0.2743 0.2866 0.2940 0.2989 0.3081 0.3228 0.3421 0.3658 0.3852 0.3938 0.3934 0.3903 0.3926 0.3991 0.4148 0.4350 0.4576 0.4823 0.5091 0.5391 0.5733 0.6159 0.6651 0.7177 0.7661 0.8028 0.8168 0.8123 0.8009 0.7883 0.7881 0.7960 0.8088 0.8139 15 0.2072 0.2134 0.2252 0.2408 0.2602 0.2760 0.2877 0.2950 0.3001 0.3080 0.3222 0.3429 0.3642 0.3843 0.3920 0.3912 0.3889 0.3887 0.3957 0.4124 0.4324 0.4564 0.4826 0.5115 0.5412 0.5784 0.6220 0.6728 0.7299 0.7791 0.8147 0.8294 0.8248 0.8129 0.8000 0.7984 0.8064 0.8178 0.8203 16 0.2123 0.2208 0.2341 0.2496 0.2666 0.2803 0.2901 0.2966 0.3011 0.3083 0.3224 0.3414 0.3596 0.3741 0.3780 0.3774 0.3739 0.3748 0.3817 0.3968 0.4187 0.4421 0.4654 0.4952 0.5276 0.5634 0.6068 0.6588 0.7097 0.7556 0.7854 0.7979 0.7954 0.7854 0.7750 0.7744 0.7819 0.7900 0.7857 17 0.2170 0.2258 0.2374 0.2522 0.2692 0.2824 0.2906 0.2961 0.3032 0.3117 0.3261 0.3435 0.3610 0.3738 0.3768 0.3740 0.3695 0.3714 0.3794 0.3945 0.4138 0.4374 0.4624 0.4890 0.5206 0.5582 0.6026 0.6524 0.7029 0.7433 0.7706 0.7815 0.7786 0.7701 0.7645 0.7646 0.7697 0.7742 0.7663 TRACE= 8.582265 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 39 COLUMNS AND 17 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 8.450224 8.450224 0.132041 38 0.058947 2 0.131738 8.581962 0.000303 37 0.002861 3 0.000269 8.582231 0.000033 36 0.000965 4 0.000023 8.582253 0.000011 35 0.000560 5 0.000002 8.582255 0.000009 34 0.000511 6 0.000002 8.582257 0.000007 33 0.000464 7 0.000001 8.582258 0.000006 32 0.000430 8 0.000001 8.582259 0.000005 31 0.000391 9 0.000001 8.582260 0.000004 30 0.000361 10 0.000001 8.582261 0.000003 29 0.000329 11 0.000001 8.582262 0.000003 28 0.000301 12 0.000001 8.582263 0.000002 27 0.000270 13 0.000000 8.582263 0.000002 26 0.000252 14 0.000000 8.582263 0.000001 25 0.000244 15 0.000000 8.582263 0.000001 24 0.000238 16 0.000000 8.582263 0.000001 23 0.000232 17 0.000000 8.582263 0.000001 22 0.000228 18 0.000000 8.582263 0.000001 21 0.000223 19 0.000000 8.582263 0.000001 20 0.000218 20 0.000000 8.582263 0.000001 19 0.000215 21 0.000000 8.582263 0.000001 18 0.000213 22 0.000000 8.582263 0.000001 17 0.000210 23 0.000000 8.582263 0.000001 16 0.000208 24 0.000000 8.582263 0.000001 15 0.000205 25 0.000000 8.582263 0.000001 14 0.000202 26 0.000000 8.582263 0.000001 13 0.000198 27 0.000000 8.582263 0.000000 12 0.000195 28 0.000000 8.582263 0.000000 11 0.000192 29 0.000000 8.582263 0.000000 10 0.000188 30 0.000000 8.582263 0.000000 9 0.000184 31 0.000000 8.582263 0.000000 8 0.000178 32 0.000000 8.582263 0.000000 7 0.000175 33 0.000000 8.582263 0.000000 6 0.000171 34 0.000000 8.582263 0.000000 5 0.000166 35 0.000000 8.582263 0.000000 4 0.000162 36 0.000000 8.582263 0.000000 3 0.000159 37 0.000000 8.582263 0.000000 2 0.000156 38 0.000000 8.582263 0.000000 1 0.000152 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION N O C O R R E C T I O N S THERE ARE NO KNOWN MOLAR ABSORPTIVITIES FOR THIS SYSTEM. COMPOSITION OF SOLUTIONS USED TO OBTAIN SPECTRA SPECTRUM METAL 1 METAL 2 LIGAND 1 LIGAND 2 PH PATHLENGTH L1/M1 L2/M1 L1/M2 L2/M2 H/L1 H/L2 NUMBER ------------- MOLES PER LITER ------------- (CMS.) ------------------CONCENTRATION RATIO------------------ 1 0.0000D-01 0.0000D-01 3.7497D-05 0.0000D-01 10.312 1.000 0.00 0.00 0.00 0.00 0.00********** 2 0.0000D-01 0.0000D-01 3.7490D-05 0.0000D-01 10.180 1.000 0.00 0.00 0.00 0.00 0.00********** 3 0.0000D-01 0.0000D-01 3.7469D-05 0.0000D-01 9.871 1.000 0.00 0.00 0.00 0.00 0.00********** 4 0.0000D-01 0.0000D-01 3.7462D-05 0.0000D-01 9.817 1.000 0.00 0.00 0.00 0.00 0.00********** 5 0.0000D-01 0.0000D-01 3.7455D-05 0.0000D-01 9.696 1.000 0.00 0.00 0.00 0.00 0.00********** 6 0.0000D-01 0.0000D-01 3.7448D-05 0.0000D-01 9.584 1.000 0.00 0.00 0.00 0.00 0.00********** 7 0.0000D-01 0.0000D-01 3.7441D-05 0.0000D-01 9.506 1.000 0.00 0.00 0.00 0.00 0.00********** 8 0.0000D-01 0.0000D-01 3.7434D-05 0.0000D-01 9.478 1.000 0.00 0.00 0.00 0.00 0.00********** 9 0.0000D-01 0.0000D-01 3.7427D-05 0.0000D-01 9.331 1.000 0.00 0.00 0.00 0.00 0.00********** 10 0.0000D-01 0.0000D-01 3.7420D-05 0.0000D-01 9.188 1.000 0.00 0.00 0.00 0.00 0.00********** 11 0.0000D-01 0.0000D-01 3.7413D-05 0.0000D-01 8.985 1.000 0.00 0.00 0.00 0.00 0.00********** 12 0.0000D-01 0.0000D-01 3.7406D-05 0.0000D-01 8.739 1.000 0.00 0.00 0.00 0.00 0.00********** 13 0.0000D-01 0.0000D-01 3.7400D-05 0.0000D-01 8.348 1.000 0.00 0.00 0.00 0.00 0.00********** 14 0.0000D-01 0.0000D-01 3.7393D-05 0.0000D-01 7.672 1.000 0.00 0.00 0.00 0.00 0.00********** 15 0.0000D-01 0.0000D-01 3.7386D-05 0.0000D-01 7.231 1.000 0.00 0.00 0.00 0.00 0.00********** 16 0.0000D-01 0.0000D-01 3.7348D-05 0.0000D-01 3.694 1.000 0.00 0.00 0.00 0.00 5.42********** 17 0.0000D-01 0.0000D-01 3.7344D-05 0.0000D-01 3.500 1.000 0.00 0.00 0.00 0.00 8.47********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.113139D-06 0.691666D-07 0.365019D-04 CC = 0.691666D-07 0.223211D-06 0.605475D-04 CC = 0.365019D-04 0.605475D-04 0.100872D+00 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.934548D-04 DE = -0.162538D-04 CK= 0.399257D-04 DE = -0.551487D-04 CK= 0.592928D-01 DE = -0.105720D-01 BC(INVERT) = 0.113662D+08 -0.287439D+07 -0.238771D+04 BC(INVERT) = -0.287439D+07 0.607828D+07 -0.260831D+04 BC(INVERT) = -0.238771D+04 -0.260831D+04 0.123432D+02 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 1 X(I)= 8.059E+02 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)=-1.806E+02 CORRELATION MATRIX 0.100000D+01 -0.345817D+00 0.100000D+01 -0.201585D+00 -0.301130D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 1.5003D-02 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.2566D-02 1 6.1600 42.3634 SHIFT= 0.5000 2 14.2200 30.9794 SHIFT= -0.5000 3 25.7746 0.0441 SHIFT= 0.4046 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.808458D-06 0.386268D-07 0.762609D-04 CC = 0.386268D-07 0.727321D-08 0.690696D-05 CC = 0.762609D-04 0.690696D-05 0.455120D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.198210D-03 DE = -0.328197D-04 CK= 0.326581D-05 DE = -0.426145D-05 CK= 0.314152D-01 DE = -0.326640D-02 BC(INVERT) = 0.177588D+07 -0.771784D+07 -0.180444D+04 BC(INVERT) = -0.771784D+07 0.194184D+09 -0.165374D+05 BC(INVERT) = -0.180444D+04 -0.165374D+05 0.275055D+02 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 1 X(I)= 2.701E+02 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)=-1.415E+03 CORRELATION MATRIX 0.100000D+01 -0.415607D+00 0.100000D+01 -0.258181D+00 -0.226282D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.0325D-02 1 6.6600 13.7594 SHIFT= 0.5000 2 13.7200 143.8791 SHIFT= -0.5000 3 26.2270 0.0542 SHIFT= 0.4524 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.321502D-05 0.504694D-08 0.197588D-03 CC = 0.504694D-08 0.169573D-09 0.939241D-06 CC = 0.197588D-03 0.939241D-06 0.414662D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.315635D-03 DE = -0.883835D-04 CK= -0.191747D-06 DE = -0.646643D-06 CK= 0.253697D-01 DE = -0.967724D-03 BC(INVERT) = 0.440275D+06 -0.169645D+07 -0.205950D+04 BC(INVERT) = -0.169645D+07 0.674968D+10 -0.144802D+06 BC(INVERT) = -0.205950D+04 -0.144802D+06 0.372095D+02 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 1 X(I)= 8.704E+01 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)=-5.503E+03 CORRELATION MATRIX 0.100000D+01 -0.311198D-01 0.100000D+01 -0.508831D+00 -0.288938D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 8.8128D-03 1 7.1600 5.8476 SHIFT= 0.5000 2 13.2200 724.0313 SHIFT= -0.5000 3 26.5487 0.0538 SHIFT= 0.3217 3 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.141565D-04 -0.310523D-08 0.378964D-03 CC = -0.310523D-08 0.650823D-11 -0.454648D-07 CC = 0.378964D-03 -0.454648D-07 0.292990D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.514832D-03 DE = -0.195688D-03 CK= -0.171769D-06 DE = -0.792215D-07 CK= 0.179397D-01 DE = -0.195628D-02 BC(INVERT) = 0.120910D+06 0.472764D+08 -0.149053D+04 BC(INVERT) = 0.472764D+08 0.173821D+12 -0.341763D+06 BC(INVERT) = -0.149053D+04 -0.341763D+06 0.528795D+02 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 1 X(I)= 2.739E+01 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)=-1.165E+04 CORRELATION MATRIX 0.100000D+01 0.326109D+00 0.100000D+01 -0.589476D+00 -0.112728D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 7.8614D-03 1 7.6600 2.7336 SHIFT= 0.5000 2 12.72003277.5621 SHIFT= -0.5000 3 26.7887 0.0572 SHIFT= 0.2400 4 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.774130D-04 -0.279012D-08 0.808578D-03 CC = -0.279012D-08 0.257092D-11 -0.380697D-07 CC = 0.808578D-03 -0.380697D-07 0.196985D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.934868D-03 DE = -0.464509D-03 CK= 0.431115D-07 DE = -0.727982D-07 CK= 0.123487D-01 DE = -0.192016D-02 BC(INVERT) = 0.229256D+05 0.112679D+08 -0.919267D+03 BC(INVERT) = 0.112679D+08 0.405964D+12 0.322050D+06 BC(INVERT) = -0.919267D+03 0.322050D+06 0.891216D+02 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 1 X(I)= 1.057E+01 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 3.201E+04 CORRELATION MATRIX 0.100000D+01 0.116799D+00 0.100000D+01 -0.643117D+00 0.535413D-01 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 7.0415D-03 1 8.1600 1.0662 SHIFT= 0.5000 2 13.22004486.5287 SHIFT= 0.5000 3 27.0437 0.0665 SHIFT= 0.2550 5 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.371937D-03 -0.241637D-07 0.161598D-02 CC = -0.241637D-07 0.708169D-11 -0.117373D-06 CC = 0.161598D-02 -0.117373D-06 0.123344D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.141940D-02 DE = -0.106472D-02 CK= 0.366891D-07 DE = -0.104995D-06 CK= 0.712505D-02 DE = -0.159604D-02 BC(INVERT) = 0.678988D+04 0.100016D+08 -0.794397D+03 BC(INVERT) = 0.100016D+08 0.182383D+12 0.425190D+06 BC(INVERT) = -0.794397D+03 0.425190D+06 0.189198D+03 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 1 X(I)= 4.344E+00 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 2.392E+04 CORRELATION MATRIX 0.100000D+01 0.284215D+00 0.100000D+01 -0.700888D+00 0.723823D-01 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 6.4809D-03 1 8.6600 0.5340 SHIFT= 0.5000 2 13.72002767.7620 SHIFT= 0.5000 3 27.2798 0.0891 SHIFT= 0.2361 6 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.161088D-02 -0.131442D-06 0.276739D-02 CC = -0.131442D-06 0.125727D-10 -0.249180D-06 CC = 0.276739D-02 -0.249180D-06 0.689388D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.158409D-02 DE = -0.231922D-02 CK= -0.111982D-06 DE = 0.538697D-07 CK= 0.238744D-02 DE = -0.917623D-03 BC(INVERT) = 0.447927D+04 0.394579D+08 -0.371895D+03 BC(INVERT) = 0.394579D+08 0.628000D+12 0.685963D+07 BC(INVERT) = -0.371895D+03 0.685963D+07 0.542287D+03 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 1 X(I)= 1.789E+00 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 8.557E+03 CORRELATION MATRIX 0.100000D+01 0.743961D+00 0.100000D+01 -0.238617D+00 0.371712D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 6.2000D-03 1 9.1600 0.4150 SHIFT= 0.5000 2 14.22004913.2869 SHIFT= 0.5000 3 27.2172 0.1444 SHIFT= -0.0626 7 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.117241D-01 -0.108692D-05 0.246563D-02 CC = -0.108692D-05 0.111289D-09 -0.306602D-06 CC = 0.246563D-02 -0.306602D-06 0.219798D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.151546D-02 DE = -0.613806D-02 CK= -0.974022D-08 DE = 0.165837D-06 CK= -0.790558D-03 DE = 0.142169D-02 BC(INVERT) = 0.110882D+04 0.120232D+08 0.433316D+03 BC(INVERT) = 0.120232D+08 0.144966D+12 0.673438D+07 BC(INVERT) = 0.433316D+03 0.673438D+07 0.908280D+03 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 1 X(I)= 1.221E+00 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 1.148E+04 CORRELATION MATRIX 0.100000D+01 0.948328D+00 0.100000D+01 0.431783D+00 0.586888D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 6.6911D-03 1 9.6600 0.2228 SHIFT= 0.5000 2 14.72002547.5746 SHIFT= 0.5000 3 27.0902 0.2017 SHIFT= -0.1270 8 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.552388D-01 -0.804808D-05 -0.187451D-01 CC = -0.804808D-05 0.138222D-08 0.259118D-05 CC = -0.187451D-01 0.259118D-05 0.126457D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.130679D-01 DE = -0.124365D-01 CK= 0.287308D-05 DE = 0.715446D-06 CK= 0.102085D-02 DE = 0.576941D-02 BC(INVERT) = 0.150144D+03 0.742038D+06 0.705155D+02 BC(INVERT) = 0.742038D+06 0.484200D+10 0.107792D+06 BC(INVERT) = 0.705155D+02 0.107792D+06 0.161519D+03 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 4.325E+03 CORRELATION MATRIX 0.100000D+01 0.870281D+00 0.100000D+01 0.452813D+00 0.121889D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 8.9129D-03 1 9.9018 0.1092 SHIFT= 0.2418 2 15.2200 620.2000 SHIFT= 0.5000 3 26.6433 0.1133 SHIFT= -0.4469 9 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.127504D+00 -0.460965D-04 -0.585913D-01 CC = -0.460965D-04 0.294316D-07 0.190166D-04 CC = -0.585913D-01 0.190166D-04 0.428478D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.438543D-01 DE = -0.216673D-01 CK= 0.280608D-04 DE = 0.328443D-06 CK= 0.942255D-02 DE = 0.128268D-01 BC(INVERT) = 0.355210D+02 0.339998D+05 0.334827D+02 BC(INVERT) = 0.339998D+05 0.801817D+08 0.109062D+05 BC(INVERT) = 0.334827D+02 0.109062D+05 0.642832D+02 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 8.617E+02 OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)=-5.566E-01 CORRELATION MATRIX 0.100000D+01 0.637083D+00 0.100000D+01 0.700695D+00 0.151910D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 6.6623D-03 1 9.6137 0.0397 SHIFT= -0.2882 2 15.7200 59.6568 SHIFT= 0.5000 3 26.3650 0.0534 SHIFT= -0.2783 10 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.126184D+00 -0.217020D-03 -0.374275D-01 CC = -0.217020D-03 0.579804D-06 0.539375D-04 CC = -0.374275D-01 0.539375D-04 0.206370D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.243657D-01 DE = -0.213174D-01 CK= 0.778282D-04 DE = -0.764111D-05 CK= 0.269124D-03 DE = 0.105432D-01 BC(INVERT) = 0.385695D+02 0.104766D+05 0.425683D+02 BC(INVERT) = 0.104766D+05 0.512451D+07 0.560685D+04 BC(INVERT) = 0.425683D+02 0.560685D+04 0.111005D+03 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 1.451E+02 OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)=-5.710E-01 CORRELATION MATRIX 0.100000D+01 0.745196D+00 0.100000D+01 0.650569D+00 0.235083D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 5.7965D-03 1 9.5007 0.0360 SHIFT= -0.1129 2 16.2200 13.1217 SHIFT= 0.5000 3 26.0795 0.0611 SHIFT= -0.2855 11 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.155772D+00 -0.929238D-03 -0.418112D-01 CC = -0.929238D-03 0.855695D-05 0.181335D-03 CC = -0.418112D-01 0.181335D-03 0.205965D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.182022D-01 DE = -0.251853D-01 CK= 0.237350D-03 DE = -0.709249D-04 CK= -0.166596D-02 DE = 0.122395D-01 BC(INVERT) = 0.389725D+02 0.314182D+04 0.514535D+02 BC(INVERT) = 0.314182D+04 0.396950D+06 0.288311D+04 BC(INVERT) = 0.514535D+02 0.288311D+04 0.127620D+03 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 3.222E+01 CORRELATION MATRIX 0.100000D+01 0.798792D+00 0.100000D+01 0.729587D+00 0.405073D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 5.3142D-03 1 9.4513 0.0332 SHIFT= -0.0494 2 16.7200 3.3482 SHIFT= 0.5000 3 25.6147 0.0600 SHIFT= -0.4649 12 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.265523D+00 -0.621612D-02 -0.673052D-01 CC = -0.621612D-02 0.199685D-03 0.148933D-02 CC = -0.673052D-01 0.148933D-02 0.281092D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.316985D-01 DE = -0.292216D-01 CK= 0.122540D-02 DE = -0.268552D-03 CK= 0.247981D-02 DE = 0.128483D-01 BC(INVERT) = 0.216363D+02 0.474743D+03 0.266528D+02 BC(INVERT) = 0.474743D+03 0.186966D+05 0.146120D+03 BC(INVERT) = 0.266528D+02 0.146120D+03 0.916515D+02 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 8.225E+00 CORRELATION MATRIX 0.100000D+01 0.746424D+00 0.100000D+01 0.598524D+00 0.111624D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 4.6313D-03 1 9.4133 0.0215 SHIFT= -0.0380 2 17.2200 0.6333 SHIFT= 0.5000 3 25.1762 0.0443 SHIFT= -0.4385 13 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.315937D+00 -0.275190D-01 -0.462939D-01 CC = -0.275190D-01 0.350547D-02 0.335661D-02 CC = -0.462939D-01 0.335661D-02 0.134229D-01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.376658D-01 DE = -0.197030D-01 CK= 0.493539D-02 DE = -0.135966D-02 CK= 0.127344D-02 DE = 0.786307D-02 BC(INVERT) = 0.164087D+02 0.981192D+02 0.320553D+02 BC(INVERT) = 0.981192D+02 0.961804D+03 0.978869D+02 BC(INVERT) = 0.320553D+02 0.978869D+02 0.160577D+03 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 1.176E+00 OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)=-5.198E-01 CORRELATION MATRIX 0.100000D+01 0.781041D+00 0.100000D+01 0.624486D+00 0.249081D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 2.4303D-03 1 9.3203 0.0098 SHIFT= -0.0930 2 17.7200 0.0754 SHIFT= 0.5000 3 24.9163 0.0308 SHIFT= -0.2599 14 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.249349D+00 -0.541086D-01 -0.189544D-01 CC = -0.541086D-01 0.134996D-01 0.221452D-02 CC = -0.189544D-01 0.221452D-02 0.442983D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.302243D-02 DE = -0.101838D-01 CK= 0.800147D-03 DE = -0.165480D-02 CK= -0.206684D-02 DE = 0.546142D-02 BC(INVERT) = 0.133400D+03 0.480454D+03 0.330612D+03 BC(INVERT) = 0.480454D+03 0.181110D+04 0.115039D+04 BC(INVERT) = 0.330612D+03 0.115039D+04 0.106528D+04 OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 5.236E-01 CORRELATION MATRIX 0.100000D+01 0.977469D+00 0.100000D+01 0.877018D+00 0.828215D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 2.0675D-03 1 9.4247 0.0239 SHIFT= 0.1043 2 17.9818 0.0880 SHIFT= 0.2618 3 24.6342 0.0675 SHIFT= -0.2820 15 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.257129D+00 -0.899353D-01 -0.966739D-02 CC = -0.899353D-01 0.324656D-01 0.293059D-02 CC = -0.966739D-02 0.293059D-02 0.126492D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.862650D-02 DE = -0.411274D-02 CK= 0.342031D-02 DE = 0.617093D-03 CK= -0.178233D-03 DE = 0.956078D-03 BC(INVERT) = 0.178778D+03 0.470255D+03 0.276849D+03 BC(INVERT) = 0.470255D+03 0.127590D+04 0.637988D+03 BC(INVERT) = 0.276849D+03 0.637988D+03 0.142834D+04 CORRELATION MATRIX 0.100000D+01 0.984619D+00 0.100000D+01 0.547861D+00 0.472594D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.8128D-03 1 9.4415 0.0242 SHIFT= 0.0168 2 18.1754 0.0648 SHIFT= 0.1936 3 24.1735 0.0685 SHIFT= -0.4607 16 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.229104D+00 -0.105041D+00 -0.235805D-02 CC = -0.105041D+00 0.485086D-01 0.104354D-02 CC = -0.235805D-02 0.104354D-02 0.953953D-04 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.390381D-02 DE = -0.110208D-02 CK= -0.169162D-02 DE = 0.254227D-03 CK= -0.112818D-03 DE = 0.240170D-03 BC(INVERT) = 0.660515D+03 0.141113D+04 0.890545D+03 BC(INVERT) = 0.141113D+04 0.304171D+04 0.160766D+04 BC(INVERT) = 0.890545D+03 0.160766D+04 0.149094D+05 OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)=-9.251E-01 CORRELATION MATRIX 0.100000D+01 0.995559D+00 0.100000D+01 0.283781D+00 0.238728D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.7669D-03 1 9.5325 0.0454 SHIFT= 0.0910 2 18.3574 0.0974 SHIFT= 0.1820 3 23.7110 0.2157 SHIFT= -0.4625 17 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.228842D+00 -0.128160D+00 -0.588323D-03 CC = -0.128160D+00 0.720916D-01 0.328127D-03 CC = -0.588323D-03 0.328127D-03 0.932705D-05 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.370889D-02 DE = -0.446404D-03 CK= -0.201545D-02 DE = -0.272888D-03 CK= -0.798703D-04 DE = 0.514154D-03 BC(INVERT) = 0.996209D+03 0.176811D+04 0.635640D+03 BC(INVERT) = 0.176811D+04 0.315462D+04 0.547128D+03 BC(INVERT) = 0.635640D+03 0.547128D+03 0.128061D+06 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)=-8.973E+00 CORRELATION MATRIX 0.100000D+01 0.997379D+00 0.100000D+01 0.562765D-01 0.272212D-01 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.7495D-03 1 9.6130 0.0552 SHIFT= 0.0805 2 18.5134 0.0983 SHIFT= 0.1560 3 23.2110 0.6261 SHIFT= -0.5000 18 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.227738D+00 -0.146224D+00 -0.163297D-03 CC = -0.146224D+00 0.942149D-01 0.589622D-04 CC = -0.163297D-03 0.589622D-04 0.510451D-04 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.659744D-02 DE = -0.819880D-03 CK= -0.404922D-02 DE = -0.146715D-02 CK= -0.225497D-03 DE = 0.198169D-02 BC(INVERT) = 0.144075D+04 0.223480D+04 0.202765D+04 BC(INVERT) = 0.223480D+04 0.347712D+04 0.313290D+04 BC(INVERT) = 0.202765D+04 0.313290D+04 0.224583D+05 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)=-4.373E+00 CORRELATION MATRIX 0.100000D+01 0.998471D+00 0.100000D+01 0.356459D+00 0.354526D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.4446D-03 1 9.6118 0.0548 SHIFT= -0.0012 2 18.4713 0.0852 SHIFT= -0.0421 3 22.7110 0.2165 SHIFT= -0.5000 19 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.236854D+00 -0.146734D+00 -0.212432D-03 CC = -0.146734D+00 0.915004D-01 -0.119053D-03 CC = -0.212432D-03 -0.119053D-03 0.257361D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.955254D-03 DE = -0.190827D-02 CK= -0.226203D-03 DE = -0.313001D-02 CK= -0.419447D-03 DE = 0.426970D-02 BC(INVERT) = 0.109721D+04 0.176178D+04 0.172065D+04 BC(INVERT) = 0.176178D+04 0.283980D+04 0.276788D+04 BC(INVERT) = 0.172065D+04 0.276788D+04 0.658626D+04 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)=-1.745E+00 CORRELATION MATRIX 0.100000D+01 0.998073D+00 0.100000D+01 0.640070D+00 0.640006D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.1789D-03 1 9.5397 0.0390 SHIFT= -0.0721 2 18.3509 0.0628 SHIFT= -0.1204 3 22.2110 0.0957 SHIFT= -0.5000 20 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.234513D+00 -0.130665D+00 -0.478492D-03 CC = -0.130665D+00 0.737071D-01 -0.284727D-03 CC = -0.478492D-03 -0.284727D-03 0.565615D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.137122D-02 DE = -0.340654D-02 CK= -0.340260D-03 DE = -0.412912D-02 CK= -0.447052D-03 DE = 0.593494D-02 BC(INVERT) = 0.860770D+03 0.153174D+04 0.149925D+04 BC(INVERT) = 0.153174D+04 0.273931D+04 0.267475D+04 BC(INVERT) = 0.149925D+04 0.267475D+04 0.438275D+04 OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)=-8.136E-01 CORRELATION MATRIX 0.100000D+01 0.997516D+00 0.100000D+01 0.771892D+00 0.771950D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 9.1529D-04 1 9.5285 0.0269 SHIFT= -0.0111 2 18.3235 0.0479 SHIFT= -0.0275 3 21.8042 0.0606 SHIFT= -0.4068 21 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.236761D+00 -0.128210D+00 -0.779143D-03 CC = -0.128210D+00 0.704038D-01 -0.180212D-03 CC = -0.779143D-03 -0.180212D-03 0.623469D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.374485D-03 DE = -0.507647D-02 CK= 0.147519D-04 DE = -0.304426D-02 CK= -0.232302D-03 DE = 0.565933D-02 BC(INVERT) = 0.760517D+03 0.138841D+04 0.135173D+04 BC(INVERT) = 0.138841D+04 0.254891D+04 0.247184D+04 BC(INVERT) = 0.135173D+04 0.247184D+04 0.400764D+04 CORRELATION MATRIX 0.100000D+01 0.997208D+00 0.100000D+01 0.774265D+00 0.773388D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 8.1651D-04 1 9.5198 0.0225 SHIFT= -0.0087 2 18.3068 0.0412 SHIFT= -0.0167 3 21.4159 0.0517 SHIFT= -0.3883 22 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.237656D+00 -0.126571D+00 -0.747531D-03 CC = -0.126571D+00 0.681072D-01 0.823287D-04 CC = -0.747531D-03 0.823287D-04 0.336141D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.835370D-04 DE = -0.626205D-02 CK= -0.276311D-04 DE = -0.576243D-03 CK= -0.204056D-04 DE = 0.374936D-02 BC(INVERT) = 0.723246D+03 0.134254D+04 0.127958D+04 BC(INVERT) = 0.134254D+04 0.250681D+04 0.237165D+04 BC(INVERT) = 0.127958D+04 0.237165D+04 0.523968D+04 CORRELATION MATRIX 0.100000D+01 0.997066D+00 0.100000D+01 0.657313D+00 0.654392D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 8.1497D-04 1 9.5170 0.0219 SHIFT= -0.0028 2 18.3013 0.0408 SHIFT= -0.0055 3 21.3503 0.0590 SHIFT= -0.0656 23 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.237831D+00 -0.125996D+00 -0.713054D-03 CC = -0.125996D+00 0.674025D-01 0.109234D-03 CC = -0.713054D-03 0.109234D-03 0.288009D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.720911D-05 DE = -0.639959D-02 CK= -0.379379D-05 DE = -0.193398D-03 CK= -0.767596D-06 DE = 0.341779D-02 BC(INVERT) = 0.711605D+03 0.132817D+04 0.125806D+04 BC(INVERT) = 0.132817D+04 0.249380D+04 0.234246D+04 BC(INVERT) = 0.125806D+04 0.234246D+04 0.569838D+04 CORRELATION MATRIX 0.100000D+01 0.997019D+00 0.100000D+01 0.624748D+00 0.621392D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 8.1497D-04 1 9.5162 0.0217 SHIFT= -0.0009 2 18.2996 0.0407 SHIFT= -0.0017 3 21.3461 0.0615 SHIFT= -0.0042 24 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.237843D+00 -0.125794D+00 -0.711621D-03 CC = -0.125794D+00 0.671829D-01 0.109747D-03 CC = -0.711621D-03 0.109747D-03 0.286108D-03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.701154D-06 DE = -0.640543D-02 CK= -0.557667D-06 DE = -0.182210D-03 CK= -0.386877D-08 DE = 0.340408D-02 BC(INVERT) = 0.708650D+03 0.132483D+04 0.125440D+04 BC(INVERT) = 0.132483D+04 0.249168D+04 0.233940D+04 BC(INVERT) = 0.125440D+04 0.233940D+04 0.571782D+04 CORRELATION MATRIX 0.100000D+01 0.997007D+00 0.100000D+01 0.623168D+00 0.619789D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 8.1497D-04 1 9.5159 0.0217 SHIFT= -0.0002 2 18.2991 0.0407 SHIFT= -0.0005 3 21.3457 0.0616 SHIFT= -0.0004 25 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 25 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 17 SOLUTIONS AND 39 WAVELENGTHES SOLN. A B S O R B A N C E S M O O T H E D 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 0.2010 0.2030 0.2068 0.2168 0.2304 0.2457 0.2639 0.2862 0.3115 0.3398 0.3668 0.3912 0.4128 0.4317 0.4489 0.4670 0.4844 0.5014 0.5137 0.5172 0.5148 0.5062 0.4923 0.4722 0.4485 0.4271 0.4095 0.3959 0.3886 0.3869 0.3895 0.3946 0.4015 0.4125 0.4243 0.4423 0.4628 0.4845 0.5084 2 0.2023 0.2033 0.2089 0.2181 0.2313 0.2463 0.2643 0.2858 0.3113 0.3386 0.3658 0.3893 0.4117 0.4300 0.4482 0.4663 0.4833 0.4986 0.5093 0.5143 0.5141 0.5051 0.4902 0.4722 0.4511 0.4321 0.4152 0.4026 0.3962 0.3961 0.3992 0.4049 0.4127 0.4223 0.4331 0.4504 0.4711 0.4939 0.5169 3 0.2031 0.2045 0.2097 0.2191 0.2329 0.2494 0.2679 0.2869 0.3106 0.3373 0.3619 0.3867 0.4097 0.4272 0.4446 0.4612 0.4754 0.4904 0.5014 0.5058 0.5073 0.5013 0.4909 0.4764 0.4603 0.4452 0.4333 0.4264 0.4249 0.4275 0.4321 0.4374 0.4448 0.4543 0.4646 0.4800 0.5009 0.5226 0.5438 4 0.2030 0.2056 0.2113 0.2216 0.2343 0.2507 0.2687 0.2894 0.3113 0.3371 0.3619 0.3867 0.4090 0.4268 0.4436 0.4598 0.4746 0.4891 0.4983 0.5052 0.5065 0.5017 0.4918 0.4777 0.4629 0.4490 0.4369 0.4307 0.4315 0.4355 0.4407 0.4462 0.4532 0.4614 0.4730 0.4890 0.5082 0.5301 0.5534 5 0.2030 0.2057 0.2117 0.2212 0.2356 0.2518 0.2691 0.2879 0.3108 0.3356 0.3608 0.3848 0.4066 0.4264 0.4417 0.4563 0.4699 0.4823 0.4928 0.4993 0.5022 0.4978 0.4899 0.4801 0.4673 0.4548 0.4457 0.4438 0.4465 0.4524 0.4606 0.4658 0.4728 0.4792 0.4892 0.5041 0.5250 0.5478 0.5677 6 0.2044 0.2057 0.2128 0.2231 0.2379 0.2545 0.2715 0.2889 0.3119 0.3348 0.3591 0.3823 0.4050 0.4238 0.4380 0.4525 0.4640 0.4768 0.4882 0.4965 0.4978 0.4958 0.4897 0.4822 0.4709 0.4629 0.4580 0.4576 0.4625 0.4724 0.4803 0.4865 0.4927 0.4995 0.5067 0.5222 0.5425 0.5628 0.5825 7 0.2042 0.2066 0.2130 0.2237 0.2387 0.2550 0.2725 0.2891 0.3088 0.3318 0.3568 0.3797 0.4018 0.4218 0.4370 0.4493 0.4620 0.4735 0.4850 0.4918 0.4947 0.4947 0.4897 0.4840 0.4745 0.4671 0.4636 0.4667 0.4752 0.4859 0.4964 0.5029 0.5082 0.5142 0.5222 0.5359 0.5552 0.5764 0.5952 8 0.2047 0.2071 0.2136 0.2238 0.2402 0.2550 0.2731 0.2898 0.3091 0.3322 0.3567 0.3788 0.4009 0.4207 0.4366 0.4499 0.4611 0.4724 0.4829 0.4903 0.4942 0.4937 0.4901 0.4828 0.4754 0.4685 0.4677 0.4719 0.4810 0.4909 0.5022 0.5098 0.5138 0.5207 0.5270 0.5417 0.5616 0.5834 0.6022 9 0.2048 0.2072 0.2140 0.2259 0.2421 0.2593 0.2735 0.2905 0.3088 0.3307 0.3535 0.3759 0.3986 0.4163 0.4315 0.4428 0.4526 0.4627 0.4730 0.4814 0.4887 0.4908 0.4898 0.4879 0.4832 0.4806 0.4851 0.4944 0.5066 0.5220 0.5345 0.5439 0.5482 0.5502 0.5562 0.5683 0.5879 0.6090 0.6257 10 0.2056 0.2082 0.2155 0.2269 0.2438 0.2608 0.2746 0.2912 0.3077 0.3266 0.3489 0.3715 0.3932 0.4135 0.4269 0.4367 0.4451 0.4529 0.4638 0.4733 0.4796 0.4850 0.4877 0.4905 0.4897 0.4932 0.5019 0.5167 0.5350 0.5546 0.5714 0.5798 0.5823 0.5831 0.5862 0.5987 0.6161 0.6365 0.6528 11 0.2063 0.2090 0.2173 0.2311 0.2469 0.2628 0.2771 0.2913 0.3054 0.3232 0.3422 0.3652 0.3891 0.4078 0.4193 0.4267 0.4325 0.4401 0.4498 0.4616 0.4718 0.4805 0.4882 0.4956 0.5018 0.5115 0.5265 0.5472 0.5744 0.6010 0.6211 0.6289 0.6316 0.6309 0.6313 0.6393 0.6567 0.6747 0.6902 12 0.2063 0.2097 0.2186 0.2333 0.2511 0.2675 0.2805 0.2917 0.3039 0.3183 0.3382 0.3584 0.3805 0.4011 0.4125 0.4172 0.4198 0.4250 0.4334 0.4455 0.4596 0.4733 0.4861 0.4997 0.5143 0.5297 0.5535 0.5841 0.6192 0.6536 0.6783 0.6888 0.6882 0.6851 0.6822 0.6874 0.7029 0.7213 0.7317 13 0.2056 0.2116 0.2210 0.2366 0.2546 0.2715 0.2844 0.2930 0.3018 0.3124 0.3295 0.3495 0.3726 0.3908 0.4017 0.4046 0.4036 0.4070 0.4141 0.4295 0.4453 0.4661 0.4836 0.5047 0.5278 0.5537 0.5880 0.6290 0.6741 0.7149 0.7450 0.7591 0.7575 0.7483 0.7399 0.7426 0.7546 0.7685 0.7763 14 0.2061 0.2131 0.2225 0.2397 0.2576 0.2743 0.2866 0.2940 0.2989 0.3081 0.3228 0.3421 0.3658 0.3852 0.3938 0.3934 0.3903 0.3926 0.3991 0.4148 0.4350 0.4576 0.4823 0.5091 0.5391 0.5733 0.6159 0.6651 0.7177 0.7661 0.8028 0.8168 0.8123 0.8009 0.7883 0.7881 0.7960 0.8088 0.8139 15 0.2072 0.2134 0.2252 0.2408 0.2602 0.2760 0.2877 0.2950 0.3001 0.3080 0.3222 0.3429 0.3642 0.3843 0.3920 0.3912 0.3889 0.3887 0.3957 0.4124 0.4324 0.4564 0.4826 0.5115 0.5412 0.5784 0.6220 0.6728 0.7299 0.7791 0.8147 0.8294 0.8248 0.8129 0.8000 0.7984 0.8064 0.8178 0.8203 16 0.2123 0.2208 0.2341 0.2496 0.2666 0.2803 0.2901 0.2966 0.3011 0.3083 0.3224 0.3414 0.3596 0.3741 0.3780 0.3774 0.3739 0.3748 0.3817 0.3968 0.4187 0.4421 0.4654 0.4952 0.5276 0.5634 0.6068 0.6588 0.7097 0.7556 0.7854 0.7979 0.7954 0.7854 0.7750 0.7744 0.7819 0.7900 0.7857 17 0.2170 0.2258 0.2374 0.2522 0.2692 0.2824 0.2906 0.2961 0.3032 0.3117 0.3261 0.3435 0.3610 0.3738 0.3768 0.3740 0.3695 0.3714 0.3794 0.3945 0.4138 0.4374 0.4624 0.4890 0.5206 0.5582 0.6026 0.6524 0.7029 0.7433 0.7706 0.7815 0.7786 0.7701 0.7645 0.7646 0.7697 0.7742 0.7663 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 17 SOLUTIONS AND 39 WAVELENGTHES SOLN. R E S I D U A L S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 0.0006 0.0005 0.0014 0.0006 -0.0001 0.0001 0.0008 0.0001 0.0004 0.0003 0.0001 0.0003 0.0007 0.0001 0.0006 0.0011 0.0009 0.0005 -0.0007 -0.0002 0.0008 0.0001 -0.0008 -0.0003 0.0009 0.0017 0.0008 0.0006 0.0004 -0.0001 -0.0005 -0.0005 0.0004 0.0002 0.0004 0.0000 0.0000 0.0004 -0.0001 2 -0.0004 0.0004 -0.0002 -0.0002 -0.0002 0.0004 0.0011 0.0009 0.0004 0.0008 0.0002 0.0011 0.0008 0.0009 0.0002 0.0000 -0.0001 0.0006 0.0009 0.0004 -0.0003 0.0001 0.0011 0.0008 0.0006 0.0002 0.0001 0.0004 0.0007 -0.0001 -0.0004 -0.0009 -0.0011 -0.0004 0.0005 0.0006 0.0003 -0.0004 -0.0003 3 -0.0003 0.0001 0.0004 0.0008 0.0009 0.0003 -0.0004 0.0006 0.0004 -0.0002 0.0009 0.0001 -0.0007 0.0004 -0.0002 -0.0005 0.0002 -0.0003 -0.0004 0.0008 0.0000 0.0002 0.0000 0.0003 -0.0005 -0.0006 -0.0008 -0.0008 -0.0006 0.0000 0.0008 0.0011 0.0006 -0.0002 -0.0002 0.0007 0.0002 0.0006 0.0011 4 0.0000 -0.0008 -0.0009 -0.0013 0.0001 -0.0004 -0.0007 -0.0017 -0.0005 -0.0005 0.0002 -0.0008 -0.0009 0.0000 -0.0002 -0.0005 -0.0007 -0.0012 0.0006 -0.0005 -0.0008 -0.0011 -0.0010 -0.0002 -0.0013 -0.0017 -0.0005 0.0000 -0.0009 -0.0008 -0.0001 0.0002 -0.0002 0.0000 -0.0016 -0.0016 -0.0003 -0.0004 -0.0020 5 0.0005 -0.0003 -0.0004 0.0003 0.0003 0.0002 0.0001 0.0004 -0.0004 -0.0004 -0.0006 -0.0009 -0.0005 -0.0014 -0.0006 -0.0003 -0.0004 0.0004 0.0008 0.0008 -0.0002 0.0006 0.0006 -0.0005 -0.0011 -0.0004 0.0007 -0.0001 -0.0002 0.0004 -0.0004 0.0005 -0.0003 0.0007 -0.0001 0.0003 -0.0003 -0.0013 -0.0004 6 -0.0004 0.0002 -0.0007 -0.0004 -0.0004 -0.0008 -0.0009 -0.0001 -0.0020 -0.0010 -0.0008 -0.0007 -0.0010 -0.0008 0.0005 0.0000 0.0009 0.0005 -0.0001 -0.0014 0.0003 0.0004 0.0005 -0.0004 0.0000 -0.0011 -0.0011 -0.0002 0.0005 -0.0005 0.0007 0.0009 0.0004 -0.0001 0.0009 0.0002 -0.0001 0.0012 0.0015 7 0.0001 -0.0002 -0.0002 -0.0002 0.0000 0.0000 -0.0011 0.0001 0.0008 0.0008 -0.0001 0.0001 0.0005 -0.0004 -0.0005 0.0004 -0.0006 -0.0004 -0.0012 -0.0005 0.0004 -0.0003 0.0002 -0.0005 0.0000 0.0002 0.0012 0.0010 0.0005 0.0007 0.0003 0.0006 0.0006 0.0002 -0.0004 0.0000 0.0006 0.0008 0.0013 8 -0.0003 -0.0007 -0.0007 0.0001 -0.0011 0.0005 -0.0013 -0.0006 0.0003 -0.0001 -0.0006 0.0004 0.0007 0.0000 -0.0008 -0.0013 -0.0011 -0.0010 -0.0008 -0.0005 -0.0003 0.0000 -0.0004 0.0011 0.0004 0.0009 0.0001 -0.0004 -0.0006 0.0010 0.0004 -0.0003 0.0008 -0.0008 0.0000 -0.0008 -0.0009 -0.0014 -0.0011 9 0.0002 0.0001 0.0003 -0.0001 -0.0005 -0.0013 0.0002 -0.0004 -0.0003 -0.0009 -0.0007 -0.0004 -0.0006 0.0009 0.0001 0.0002 0.0000 0.0000 0.0002 0.0005 -0.0011 -0.0008 -0.0005 -0.0006 0.0001 0.0006 -0.0007 -0.0011 0.0003 0.0005 0.0012 -0.0007 -0.0007 0.0008 0.0004 0.0008 0.0004 0.0002 0.0012 10 -0.0001 -0.0001 0.0001 0.0008 0.0002 -0.0002 0.0010 -0.0004 -0.0001 0.0006 0.0004 0.0001 0.0010 0.0000 0.0002 0.0002 -0.0003 0.0008 -0.0001 0.0002 0.0013 0.0012 0.0009 0.0002 0.0013 0.0001 -0.0003 -0.0010 -0.0006 -0.0004 -0.0013 -0.0014 -0.0006 0.0003 0.0008 -0.0006 0.0005 0.0003 0.0001 11 -0.0002 0.0003 0.0002 -0.0006 0.0005 0.0013 0.0012 0.0004 0.0007 0.0002 0.0018 0.0005 -0.0007 0.0001 0.0010 0.0011 0.0009 0.0003 0.0001 -0.0004 -0.0006 -0.0002 -0.0007 -0.0004 -0.0001 -0.0007 -0.0001 0.0010 -0.0001 -0.0008 -0.0009 0.0007 -0.0001 -0.0004 -0.0002 0.0006 0.0002 0.0012 -0.0006 12 0.0001 0.0008 0.0008 0.0002 0.0000 0.0001 0.0006 0.0009 0.0004 0.0005 -0.0005 0.0004 0.0010 0.0000 -0.0003 0.0001 0.0004 0.0003 0.0007 0.0013 0.0003 0.0002 -0.0001 0.0004 -0.0006 0.0009 0.0010 0.0009 0.0004 -0.0011 -0.0011 -0.0007 0.0000 -0.0011 -0.0013 -0.0005 -0.0011 -0.0024 -0.0018 13 0.0009 0.0002 0.0007 0.0005 0.0006 0.0002 -0.0001 0.0006 -0.0001 0.0005 0.0001 0.0006 0.0001 0.0014 0.0003 -0.0004 0.0003 -0.0002 0.0004 -0.0003 0.0007 -0.0011 0.0005 0.0009 0.0002 0.0008 0.0006 0.0005 0.0008 0.0015 0.0020 0.0007 0.0001 0.0011 0.0012 0.0010 0.0006 0.0014 0.0010 14 0.0002 -0.0003 0.0008 0.0002 0.0009 0.0004 0.0001 0.0002 0.0006 0.0000 0.0001 0.0008 -0.0005 -0.0004 -0.0004 -0.0001 0.0004 -0.0006 -0.0004 0.0000 -0.0004 0.0004 0.0000 0.0005 0.0000 0.0001 -0.0003 -0.0002 0.0012 0.0012 -0.0001 0.0004 0.0008 0.0006 0.0007 0.0002 0.0010 0.0006 -0.0002 15 -0.0011 -0.0005 -0.0015 -0.0003 -0.0012 -0.0008 -0.0006 -0.0008 -0.0010 -0.0010 -0.0007 -0.0016 -0.0004 -0.0011 -0.0005 -0.0002 -0.0010 0.0002 -0.0005 -0.0007 -0.0002 0.0001 -0.0007 -0.0011 0.0000 -0.0012 -0.0009 -0.0007 -0.0021 -0.0014 -0.0005 -0.0004 -0.0004 -0.0006 -0.0013 -0.0010 -0.0010 -0.0005 0.0007 16 0.0010 0.0008 -0.0005 -0.0006 -0.0002 0.0000 -0.0003 -0.0008 0.0005 0.0012 0.0013 0.0007 0.0012 0.0014 0.0018 0.0008 0.0003 0.0008 0.0012 0.0014 0.0000 0.0004 0.0017 0.0000 -0.0004 0.0006 0.0014 0.0003 0.0013 -0.0004 -0.0001 -0.0003 -0.0010 -0.0008 0.0008 0.0009 -0.0003 -0.0013 -0.0015 17 -0.0007 -0.0006 0.0004 0.0004 0.0002 0.0000 0.0002 0.0005 -0.0004 -0.0008 -0.0009 -0.0005 -0.0009 -0.0010 -0.0013 -0.0006 -0.0002 -0.0005 -0.0008 -0.0010 0.0000 -0.0003 -0.0012 0.0000 0.0003 -0.0004 -0.0010 -0.0002 -0.0009 0.0003 0.0001 0.0002 0.0007 0.0006 -0.0006 -0.0006 0.0002 0.0009 0.0010 ***************************************************************************************************************************** STATISTICAL ANALYSIS OF RESIDUALS - - - EACH SPECTRUM HAS 36 DEGREES OF FREEDOM SOLN. ARITH. MEAN MEAN DEVIAT. STAND. DEV. VARIANCE SKEWNESS CURTOSIS ERROR SQ.SUM RFACTOR 1 3.19923D-04 4.88499D-04 6.44628D-04 4.15545D-07 1.31899D+00 2.95433D+00 1.49596D-05 1.52327D-03 2 2.46829D-04 4.99532D-04 6.20708D-04 3.85278D-07 8.07225D-01 2.05000D+00 1.38700D-05 1.45722D-03 3 1.27071D-04 4.66785D-04 5.78016D-04 3.34103D-07 7.05072D-01 2.01038D+00 1.20277D-05 1.32621D-03 4 -6.37761D-04 6.98961D-04 9.18354D-04 8.43374D-07 -1.45555D+00 2.43965D+00 3.03615D-05 2.09251D-03 5 -9.97011D-05 4.88953D-04 5.95722D-04 3.54884D-07 -7.35719D-01 2.46890D+00 1.27758D-05 1.34103D-03 6 -1.36282D-04 6.35048D-04 8.02491D-04 6.43991D-07 -5.28514D-01 2.39441D+00 2.31837D-05 1.78119D-03 7 1.19920D-04 4.62622D-04 6.00385D-04 3.60463D-07 4.98936D-01 2.45771D+00 1.29767D-05 1.31875D-03 8 -2.83797D-04 6.23457D-04 7.63186D-04 5.82453D-07 -7.32996D-01 1.78832D+00 2.09683D-05 1.66806D-03 9 -6.34188D-05 5.26097D-04 6.58450D-04 4.33556D-07 -2.58566D-01 2.03694D+00 1.56080D-05 1.40716D-03 10 1.22861D-04 5.14153D-04 6.83543D-04 4.67231D-07 3.07116D-01 2.50954D+00 1.68203D-05 1.42638D-03 11 1.60277D-04 5.74284D-04 7.29047D-04 5.31510D-07 9.63677D-01 2.39868D+00 1.91343D-05 1.46910D-03 12 6.47249D-06 6.52626D-04 8.59597D-04 7.38907D-07 -8.34114D-01 3.03953D+00 2.66006D-05 1.66406D-03 13 5.34691D-04 6.46476D-04 8.17537D-04 6.68366D-07 1.32367D+00 2.48648D+00 2.40612D-05 1.51090D-03 14 2.15962D-04 4.13661D-04 5.40751D-04 2.92412D-07 1.24196D+00 2.45944D+00 1.05268D-05 9.61807D-04 15 -7.34647D-04 7.85890D-04 9.43055D-04 8.89354D-07 -1.29547D+00 1.99631D+00 3.20167D-05 1.66194D-03 16 3.43890D-04 7.75838D-04 9.51660D-04 9.05657D-07 8.07666D-01 1.86266D+00 3.26037D-05 1.72648D-03 17 -2.42641D-04 5.47679D-04 6.71784D-04 4.51294D-07 -8.07366D-01 1.86261D+00 1.62466D-05 1.23413D-03 ***************************************************************************************************************************** 663 -2.05453D-08 5.76504D-04 8.14966D-04 6.64170D-07 -1.23913D-01 2.11784D+00 3.34742D-04 1.46220D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 0.0000E-01 0.0000E-01 3.2196E-05 0.0000E-01 SOLN. 2 0.0000E-01 0.0000E-01 3.0594E-05 0.0000E-01 SOLN. 3 0.0000E-01 0.0000E-01 2.5359E-05 0.0000E-01 SOLN. 4 0.0000E-01 0.0000E-01 2.4229E-05 0.0000E-01 SOLN. 5 0.0000E-01 0.0000E-01 2.1510E-05 0.0000E-01 SOLN. 6 0.0000E-01 0.0000E-01 1.8817E-05 0.0000E-01 SOLN. 7 0.0000E-01 0.0000E-01 1.6890E-05 0.0000E-01 SOLN. 8 0.0000E-01 0.0000E-01 1.6194E-05 0.0000E-01 SOLN. 9 0.0000E-01 0.0000E-01 1.2626E-05 0.0000E-01 SOLN. 10 0.0000E-01 0.0000E-01 9.4365E-06 0.0000E-01 SOLN. 11 0.0000E-01 0.0000E-01 5.7301E-06 0.0000E-01 SOLN. 12 0.0000E-01 0.0000E-01 2.7491E-06 0.0000E-01 SOLN. 13 0.0000E-01 0.0000E-01 6.7003E-07 0.0000E-01 SOLN. 14 0.0000E-01 0.0000E-01 3.8444E-08 0.0000E-01 SOLN. 15 0.0000E-01 0.0000E-01 5.2904E-09 0.0000E-01 SOLN. 16 0.0000E-01 0.0000E-01 3.7406E-16 0.0000E-01 SOLN. 17 0.0000E-01 0.0000E-01 1.3871E-16 0.0000E-01 NSPECIES 1 2 3 SOLN. 1 5.1488E-06 1.5238E-07 8.2691E-15 SOLN. 2 6.6304E-06 2.6592E-07 1.9557E-14 SOLN. 3 1.1195E-05 9.1465E-07 1.3702E-13 SOLN. 4 1.2113E-05 1.1206E-06 1.9010E-13 SOLN. 5 1.4208E-05 1.7368E-06 3.8931E-13 SOLN. 6 1.6086E-05 2.5449E-06 7.3826E-13 SOLN. 7 1.7280E-05 3.2715E-06 1.1358E-12 SOLN. 8 1.7671E-05 3.5685E-06 1.3214E-12 SOLN. 9 1.9327E-05 5.4749E-06 2.8439E-12 SOLN. 10 2.0078E-05 7.9056E-06 5.7078E-12 SOLN. 11 1.9457E-05 1.2226E-05 1.4087E-11 SOLN. 12 1.6447E-05 1.8210E-05 3.6969E-11 SOLN. 13 9.8628E-06 2.6867E-05 1.3420E-10 SOLN. 14 2.6837E-06 3.4670E-05 8.2128E-10 SOLN. 15 1.0195E-06 3.6359E-05 2.3776E-09 SOLN. 16 2.4823E-10 3.0483E-05 6.8644E-06 SOLN. 17 1.4389E-10 2.7621E-05 9.7226E-06 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES 710h(1)H(1) HEADING 2#REFERS TO THE SPECIES 710h(1)H(2) HEADING 3#REFERS TO THE SPECIES 710h(1)H(3) HEADING 4#REFERS TO THE SPECIES 710h WAVELENGTH 1 2 3 4 300.94 5.5494D+03 5.5139D+03 6.5806D+03 5.3496D+03 303.07 5.5859D+03 5.6984D+03 6.9744D+03 5.3982D+03 305.20 5.7920D+03 5.9879D+03 7.4436D+03 5.5122D+03 307.33 6.1059D+03 6.4399D+03 7.6850D+03 5.7429D+03 309.46 6.5671D+03 6.9380D+03 7.9960D+03 6.0707D+03 311.59 7.0321D+03 7.3697D+03 8.1082D+03 6.4755D+03 313.72 7.4121D+03 7.6868D+03 8.0723D+03 7.0006D+03 315.85 7.8067D+03 7.8725D+03 8.1440D+03 7.6086D+03 317.98 8.2612D+03 7.9906D+03 8.4479D+03 8.3284D+03 320.11 8.7859D+03 8.1954D+03 8.6921D+03 9.1193D+03 322.24 9.3885D+03 8.5757D+03 9.0775D+03 9.8539D+03 324.37 9.9766D+03 9.1049D+03 9.4139D+03 1.0519D+04 326.50 1.0591D+04 9.7061D+03 9.4699D+03 1.1102D+04 328.63 1.1125D+04 1.0226D+04 9.2917D+03 1.1583D+04 330.76 1.1484D+04 1.0443D+04 8.9577D+03 1.2076D+04 332.89 1.1725D+04 1.0423D+04 8.7992D+03 1.2613D+04 335.02 1.1922D+04 1.0331D+04 8.6302D+03 1.3120D+04 337.15 1.2126D+04 1.0352D+04 8.7365D+03 1.3598D+04 339.28 1.2424D+04 1.0520D+04 9.0530D+03 1.3895D+04 341.41 1.2695D+04 1.0964D+04 9.3210D+03 1.3977D+04 343.54 1.2883D+04 1.1522D+04 9.8287D+03 1.3901D+04 345.67 1.3031D+04 1.2187D+04 1.0339D+04 1.3583D+04 347.80 1.3099D+04 1.2882D+04 1.0839D+04 1.3109D+04 349.93 1.3190D+04 1.3663D+04 1.1471D+04 1.2482D+04 352.06 1.3201D+04 1.4513D+04 1.2345D+04 1.1780D+04 354.19 1.3235D+04 1.5503D+04 1.3319D+04 1.1128D+04 356.32 1.3464D+04 1.6703D+04 1.4427D+04 1.0511D+04 358.45 1.3857D+04 1.8095D+04 1.5666D+04 1.0012D+04 360.58 1.4337D+04 1.9612D+04 1.6483D+04 9.6967D+03 362.71 1.4861D+04 2.0970D+04 1.6899D+04 9.5408D+03 364.84 1.5266D+04 2.1961D+04 1.6876D+04 9.5379D+03 366.97 1.5461D+04 2.2363D+04 1.6876D+04 9.6604D+03 369.10 1.5571D+04 2.2235D+04 1.6983D+04 9.8874D+03 371.23 1.5635D+04 2.1898D+04 1.7055D+04 1.0213D+04 373.36 1.5800D+04 2.1522D+04 1.7434D+04 1.0562D+04 375.49 1.6138D+04 2.1476D+04 1.7568D+04 1.1057D+04 377.62 1.6723D+04 2.1682D+04 1.7589D+04 1.1597D+04 379.75 1.7330D+04 2.1990D+04 1.7249D+04 1.2184D+04 381.88 1.7790D+04 2.2078D+04 1.6197D+04 1.2840D+04 1Titrace Sylva Bordovska STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 3 4 300.94 1.8080D+01 1.0915D+01 6.2365D+01 1.2919D+01 303.07 1.6045D+01 9.6862D+00 5.5346D+01 1.1465D+01 305.20 2.4907D+01 1.5036D+01 8.5915D+01 1.7798D+01 307.33 1.8642D+01 1.1253D+01 6.4301D+01 1.3320D+01 309.46 1.9924D+01 1.2028D+01 6.8725D+01 1.4237D+01 311.59 1.9323D+01 1.1665D+01 6.6652D+01 1.3807D+01 313.72 2.6012D+01 1.5703D+01 8.9725D+01 1.8587D+01 315.85 2.3552D+01 1.4218D+01 8.1239D+01 1.6829D+01 317.98 2.3887D+01 1.4420D+01 8.2396D+01 1.7069D+01 320.11 2.3642D+01 1.4272D+01 8.1549D+01 1.6893D+01 322.24 2.5692D+01 1.5510D+01 8.8622D+01 1.8359D+01 324.37 2.4390D+01 1.4724D+01 8.4130D+01 1.7428D+01 326.50 2.6136D+01 1.5777D+01 9.0151D+01 1.8675D+01 328.63 2.7594D+01 1.6658D+01 9.5183D+01 1.9718D+01 330.76 2.4379D+01 1.4717D+01 8.4093D+01 1.7420D+01 332.89 2.0777D+01 1.2542D+01 7.1666D+01 1.4846D+01 335.02 2.1586D+01 1.3031D+01 7.4456D+01 1.5424D+01 337.15 1.9987D+01 1.2066D+01 6.8942D+01 1.4282D+01 339.28 2.3343D+01 1.4092D+01 8.0518D+01 1.6680D+01 341.41 2.6390D+01 1.5931D+01 9.1028D+01 1.8857D+01 343.54 2.0456D+01 1.2349D+01 7.0561D+01 1.4617D+01 345.67 1.9706D+01 1.1896D+01 6.7973D+01 1.4081D+01 347.80 2.7117D+01 1.6370D+01 9.3536D+01 1.9376D+01 349.93 2.0260D+01 1.2230D+01 6.9883D+01 1.4476D+01 352.06 2.1690D+01 1.3093D+01 7.4815D+01 1.5498D+01 354.19 2.9725D+01 1.7944D+01 1.0253D+02 2.1240D+01 356.32 2.6572D+01 1.6041D+01 9.1656D+01 1.8987D+01 358.45 2.2560D+01 1.3619D+01 7.7818D+01 1.6120D+01 360.58 2.9161D+01 1.7604D+01 1.0059D+02 2.0837D+01 362.71 2.7234D+01 1.6441D+01 9.3941D+01 1.9460D+01 364.84 2.8024D+01 1.6917D+01 9.6664D+01 2.0024D+01 366.97 2.4370D+01 1.4712D+01 8.4062D+01 1.7414D+01 369.10 2.0405D+01 1.2318D+01 7.0384D+01 1.4580D+01 371.23 2.1583D+01 1.3029D+01 7.4447D+01 1.5422D+01 373.36 2.8080D+01 1.6951D+01 9.6857D+01 2.0064D+01 375.49 2.5076D+01 1.5138D+01 8.6497D+01 1.7918D+01 377.62 2.0096D+01 1.2131D+01 6.9317D+01 1.4359D+01 379.75 3.6277D+01 2.1899D+01 1.2513D+02 2.5922D+01 381.88 3.7805D+01 2.2822D+01 1.3040D+02 2.7014D+01 1Titrace Sylva Bordovska 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 710h CHARACTER 1 IS USED TO REPRESENT THE SPECIES 710h(1)H(1) CHARACTER 2 IS USED TO REPRESENT THE SPECIES 710h(1)H(2) CHARACTER 3 IS USED TO REPRESENT THE SPECIES 710h(1)H(3) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 300.94 * 1 L S * 6.4546D-04 303.07 * 1 L S * 4.5947D-04 305.20 * 1 L S * 1.4247D-03 307.33 * 1 L S * 5.5129D-04 309.46 * 1 L S *-5.2994D-05 311.59 * 1 + L S + + + + + + + + * 9.9180D-05 313.72 * 1 L S * 8.2656D-04 315.85 * 1 L S * 1.3843D-04 317.98 * 1 L S * 4.2159D-04 320.11 * 1 L S * 3.1066D-04 322.24 * 1 L S * 1.2373D-04 324.37 * 1 L S * 2.6843D-04 326.50 * 1 L S * 7.0021D-04 328.63 * 1 L S * 8.3375D-05 330.76 * 1 L S * 5.8877D-04 332.89 * 1 + + L+ S + + + + + + * 1.0814D-03 335.02 * 1 L S * 9.3528D-04 337.15 * 1 L S * 4.5477D-04 339.28 * 1 L S *-7.2226D-04 341.41 * 1 L S *-1.8355D-04 343.54 * 1 L S * 8.4705D-04 345.67 * 1 L S * 9.8359D-05 347.80 * 1 L S *-8.0317D-04 349.93 * 1 L S *-3.0360D-04 352.06 * 1 L S * 8.9727D-04 354.19 * 1 + + L +S + + + + + + * 1.6994D-03 356.32 * 1 L S * 7.5615D-04 358.45 * 1 L S * 5.5988D-04 360.58 * 1 L S * 3.6355D-04 362.71 * 1 L S *-5.2202D-05 364.84 * 1 L S *-5.2011D-04 366.97 * 1 L S *-5.3904D-04 369.10 * 1 L S * 4.3398D-04 371.23 * 1 L S * 1.7770D-04 373.36 * 1 L S * 3.6727D-04 375.49 * 1 + + L + S + + + + + + * 3.7677D-05 377.62 * 1 L S *-4.9228D-05 379.75 * 1 L S * 4.1261D-04 381.88 * 1 L S *-6.1060D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 6.4463D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 300.940 0.000 0.000 85.414 0.000 14.170 0.417 0.000 303.070 0.000 0.000 85.435 0.000 14.138 0.427 0.000 305.200 0.000 0.000 85.238 0.000 14.323 0.438 0.000 307.330 0.000 0.000 85.082 0.000 14.466 0.452 0.000 309.460 0.000 0.000 84.860 0.000 14.681 0.459 0.000 311.590 0.000 0.000 84.814 0.000 14.729 0.457 0.000 313.720 0.000 0.000 85.141 0.000 14.416 0.442 0.000 315.850 0.000 0.000 85.545 0.000 14.037 0.419 0.000 317.980 0.000 0.000 85.972 0.000 13.638 0.390 0.000 320.110 0.000 0.000 86.331 0.000 13.301 0.367 0.000 322.240 0.000 0.000 86.469 0.000 13.175 0.356 0.000 324.370 0.000 0.000 86.522 0.000 13.123 0.354 0.000 326.500 0.000 0.000 86.453 0.000 13.189 0.358 0.000 328.630 0.000 0.000 86.373 0.000 13.266 0.361 0.000 330.760 0.000 0.000 86.492 0.000 13.154 0.354 0.000 332.890 0.000 0.000 86.762 0.000 12.899 0.339 0.000 335.020 0.000 0.000 87.028 0.000 12.647 0.324 0.000 337.150 0.000 0.000 87.244 0.000 12.442 0.314 0.000 339.280 0.000 0.000 87.216 0.000 12.471 0.313 0.000 341.410 0.000 0.000 87.034 0.000 12.642 0.323 0.000 343.540 0.000 0.000 86.796 0.000 12.863 0.340 0.000 345.670 0.000 0.000 86.380 0.000 13.253 0.367 0.000 347.800 0.000 0.000 85.878 0.000 13.723 0.399 0.000 349.930 0.000 0.000 85.166 0.000 14.393 0.441 0.000 352.060 0.000 0.000 84.385 0.000 15.123 0.492 0.000 354.190 0.000 0.000 83.556 0.000 15.893 0.551 0.000 356.320 0.000 0.000 82.483 0.000 16.897 0.620 0.000 358.450 0.000 0.000 81.309 0.000 17.996 0.695 0.000 360.580 0.000 0.000 80.255 0.000 18.977 0.768 0.000 362.710 0.000 0.000 79.397 0.000 19.777 0.826 0.000 364.840 0.000 0.000 78.935 0.000 20.205 0.860 0.000 366.970 0.000 0.000 78.932 0.000 20.203 0.865 0.000 369.100 0.000 0.000 79.208 0.000 19.949 0.843 0.000 371.230 0.000 0.000 79.684 0.000 19.508 0.809 0.000 373.360 0.000 0.000 80.072 0.000 19.156 0.772 0.000 375.490 0.000 0.000 80.477 0.000 18.783 0.740 0.000 377.620 0.000 0.000 80.681 0.000 18.605 0.714 0.000 379.750 0.000 0.000 80.907 0.000 18.402 0.691 0.000 381.880 0.000 0.000 81.320 0.000 18.019 0.662 0.000 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 300.94 * 1 L S *-4.1632D-04 303.07 * 1 L S * 4.2293D-04 305.20 * 1 L S *-2.1737D-04 307.33 * 1 L S *-2.2297D-04 309.46 * 1 L S *-1.6562D-04 311.59 * 1 + L S + + + + + + + + * 4.4105D-04 313.72 * 1 L S * 1.1021D-03 315.85 * 1 L ET * 8.8064D-04 317.98 * 1 L S * 4.3239D-04 320.11 * 1 L S * 8.3090D-04 322.24 * 1 L S * 1.5720D-04 324.37 * 1 L S * 1.1279D-03 326.50 * 1 L S * 7.7981D-04 328.63 * 1 L S * 8.7746D-04 330.76 * 1 L S * 2.1030D-04 332.89 * 1 + + L + S + + + + + + * 4.0816D-05 335.02 * 1 L S *-1.4365D-04 337.15 * 1 L S * 5.6179D-04 339.28 * 1 L S * 9.3762D-04 341.41 * 1 L S * 4.3271D-04 343.54 * 1 L S *-2.9896D-04 345.67 * 1 L S * 7.8567D-05 347.80 * 1 L ET * 1.1218D-03 349.93 * 1 L S * 7.6687D-04 352.06 * 1 L S * 6.2808D-04 354.19 * 1 + + L +S + + + + + + * 2.0550D-04 356.32 * 1 L S * 8.0911D-05 358.45 * 1 L S * 3.8939D-04 360.58 * 1 L S * 6.8983D-04 362.71 * 1 L S *-8.2292D-05 364.84 * 1 L S *-3.6899D-04 366.97 * 1 L S *-9.2459D-04 369.10 * 1 L S *-1.0995D-03 371.23 * 1 L S *-3.6647D-04 373.36 * 1 L S * 4.9151D-04 375.49 * 1 + + L + S + + + + + + * 5.7655D-04 377.62 * 1 L S * 2.8944D-04 379.75 * 1 L S *-3.5340D-04 381.88 * 1 L S *-2.6762D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 6.2071D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 300.940 0.000 0.000 81.052 0.000 18.222 0.726 0.000 303.070 0.000 0.000 81.074 0.000 18.182 0.744 0.000 305.200 0.000 0.000 80.830 0.000 18.407 0.763 0.000 307.330 0.000 0.000 80.634 0.000 18.580 0.786 0.000 309.460 0.000 0.000 80.361 0.000 18.840 0.798 0.000 311.590 0.000 0.000 80.306 0.000 18.900 0.794 0.000 313.720 0.000 0.000 80.710 0.000 18.520 0.770 0.000 315.850 0.000 0.000 81.211 0.000 18.059 0.730 0.000 317.980 0.000 0.000 81.745 0.000 17.573 0.682 0.000 320.110 0.000 0.000 82.196 0.000 17.162 0.642 0.000 322.240 0.000 0.000 82.369 0.000 17.008 0.623 0.000 324.370 0.000 0.000 82.435 0.000 16.945 0.620 0.000 326.500 0.000 0.000 82.349 0.000 17.025 0.626 0.000 328.630 0.000 0.000 82.249 0.000 17.120 0.631 0.000 330.760 0.000 0.000 82.398 0.000 16.983 0.619 0.000 332.890 0.000 0.000 82.736 0.000 16.669 0.594 0.000 335.020 0.000 0.000 83.071 0.000 16.360 0.569 0.000 337.150 0.000 0.000 83.342 0.000 16.107 0.551 0.000 339.280 0.000 0.000 83.308 0.000 16.143 0.548 0.000 341.410 0.000 0.000 83.079 0.000 16.354 0.566 0.000 343.540 0.000 0.000 82.778 0.000 16.625 0.596 0.000 345.670 0.000 0.000 82.256 0.000 17.103 0.641 0.000 347.800 0.000 0.000 81.626 0.000 17.676 0.697 0.000 349.930 0.000 0.000 80.740 0.000 18.492 0.768 0.000 352.060 0.000 0.000 79.772 0.000 19.374 0.854 0.000 354.190 0.000 0.000 78.748 0.000 20.299 0.954 0.000 356.320 0.000 0.000 77.434 0.000 21.497 1.070 0.000 358.450 0.000 0.000 76.008 0.000 22.798 1.194 0.000 360.580 0.000 0.000 74.737 0.000 23.949 1.314 0.000 362.710 0.000 0.000 73.710 0.000 24.882 1.408 0.000 364.840 0.000 0.000 73.158 0.000 25.378 1.464 0.000 366.970 0.000 0.000 73.154 0.000 25.375 1.472 0.000 369.100 0.000 0.000 73.483 0.000 25.080 1.436 0.000 371.230 0.000 0.000 74.052 0.000 24.568 1.380 0.000 373.360 0.000 0.000 74.520 0.000 24.160 1.320 0.000 375.490 0.000 0.000 75.008 0.000 23.725 1.266 0.000 377.620 0.000 0.000 75.258 0.000 23.519 1.223 0.000 379.750 0.000 0.000 75.533 0.000 23.282 1.185 0.000 381.880 0.000 0.000 76.033 0.000 22.831 1.136 0.000 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 300.94 * 1 L S *-3.1604D-04 303.07 * 1 L ET * 1.4437D-04 305.20 * 1 L S * 3.6658D-04 307.33 * 1 L S * 8.2060D-04 309.46 * 1 L S * 9.1040D-04 311.59 * 1 + L S + + + + + + + + * 2.5809D-04 313.72 * 1 L S *-3.5234D-04 315.85 * 1 L S * 6.2837D-04 317.98 * 1 L S * 4.2659D-04 320.11 * 1 L S *-1.9113D-04 322.24 * 1 L S * 8.8884D-04 324.37 * 1 L S * 7.5326D-05 326.50 * 1 L TE *-6.7699D-04 328.63 * 1 L S * 4.0350D-04 330.76 * 1 L S *-2.0437D-04 332.89 * 1+ + L + S + + + + + + *-5.4916D-04 335.02 * 1 L S * 2.3627D-04 337.15 * 1 L S *-3.0220D-04 339.28 * 1 L S *-3.6157D-04 341.41 * 1 L S * 8.3221D-04 343.54 * 1 L S * 3.1431D-05 345.67 * 1 L S * 1.6176D-04 347.80 * 1 L S *-2.5534D-05 349.93 * 1 L S * 2.9247D-04 352.06 * 1 L S *-4.8352D-04 354.19 *2 + + + S + + + + + + *-6.0880D-04 356.32 *2 1 L S *-8.0287D-04 358.45 *2 1 L S *-8.2359D-04 360.58 *2 1 L S *-5.5534D-04 362.71 *2 1 L S * 2.2453D-05 364.84 *2 1 L S * 7.6079D-04 366.97 *2 1 L S * 1.1279D-03 369.10 *2 1 L S * 5.7090D-04 371.23 *2 1 L S *-1.9589D-04 373.36 *2 1 L S *-1.7507D-04 375.49 *2 + 1 + + S + + + + + + * 6.9503D-04 377.62 *2 1 L S * 2.3278D-04 379.75 *2 1 L S * 5.5622D-04 381.88 *2 1 L S * 1.1373D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 5.7802D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 300.940 0.000 0.000 66.883 0.000 30.630 2.486 0.000 303.070 0.000 0.000 66.894 0.000 30.559 2.547 0.000 305.200 0.000 0.000 66.531 0.000 30.862 2.607 0.000 307.330 0.000 0.000 66.233 0.000 31.088 2.679 0.000 309.460 0.000 0.000 65.842 0.000 31.444 2.714 0.000 311.590 0.000 0.000 65.769 0.000 31.531 2.700 0.000 313.720 0.000 0.000 66.356 0.000 31.016 2.628 0.000 315.850 0.000 0.000 67.101 0.000 30.395 2.504 0.000 317.980 0.000 0.000 67.911 0.000 29.739 2.350 0.000 320.110 0.000 0.000 68.599 0.000 29.177 2.224 0.000 322.240 0.000 0.000 68.870 0.000 28.968 2.162 0.000 324.370 0.000 0.000 68.969 0.000 28.878 2.153 0.000 326.500 0.000 0.000 68.838 0.000 28.991 2.171 0.000 328.630 0.000 0.000 68.688 0.000 29.125 2.187 0.000 330.760 0.000 0.000 68.916 0.000 28.934 2.150 0.000 332.890 0.000 0.000 69.434 0.000 28.497 2.070 0.000 335.020 0.000 0.000 69.951 0.000 28.062 1.987 0.000 337.150 0.000 0.000 70.366 0.000 27.702 1.932 0.000 339.280 0.000 0.000 70.321 0.000 27.758 1.920 0.000 341.410 0.000 0.000 69.965 0.000 28.055 1.980 0.000 343.540 0.000 0.000 69.492 0.000 28.430 2.077 0.000 345.670 0.000 0.000 68.686 0.000 29.092 2.223 0.000 347.800 0.000 0.000 67.725 0.000 29.875 2.400 0.000 349.930 0.000 0.000 66.400 0.000 30.978 2.622 0.000 352.060 0.000 0.000 64.971 0.000 32.142 2.887 0.000 354.190 0.000 0.000 63.479 0.000 33.331 3.190 0.000 356.320 0.000 0.000 61.621 0.000 34.847 3.532 0.000 358.450 0.000 0.000 59.660 0.000 36.451 3.889 0.000 360.580 0.000 0.000 57.947 0.000 37.825 4.227 0.000 362.710 0.000 0.000 56.596 0.000 38.918 4.487 0.000 364.840 0.000 0.000 55.876 0.000 39.484 4.640 0.000 366.970 0.000 0.000 55.864 0.000 39.472 4.664 0.000 369.100 0.000 0.000 56.295 0.000 39.139 4.566 0.000 371.230 0.000 0.000 57.040 0.000 38.549 4.411 0.000 373.360 0.000 0.000 57.673 0.000 38.088 4.239 0.000 375.490 0.000 0.000 58.330 0.000 37.583 4.086 0.000 377.620 0.000 0.000 58.685 0.000 37.358 3.957 0.000 379.750 0.000 0.000 59.067 0.000 37.088 3.845 0.000 381.880 0.000 0.000 59.748 0.000 36.547 3.706 0.000 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 300.94 * 1 L S * 2.3605D-05 303.07 * 1 L S *-7.5238D-04 305.20 * 1 L S *-8.5842D-04 307.33 * 1 L S *-1.3141D-03 309.46 * 1 L S * 9.9816D-05 311.59 * 1 +L S + + + + + + + + *-3.8851D-04 313.72 * 1 L S *-7.2359D-04 315.85 * 1 L S *-1.7078D-03 317.98 * 1 L S *-4.9392D-04 320.11 * 1 L S *-5.2311D-04 322.24 * 1 L S * 2.0778D-04 324.37 * 1 L S *-8.0791D-04 326.50 * 1 L S *-8.8502D-04 328.63 * 1 L S * 3.7683D-05 330.76 * 1 L S *-1.8789D-04 332.89 * + + L + S + + + + + + *-4.9530D-04 335.02 * 1 L S *-7.1954D-04 337.15 * 1 L S *-1.2013D-03 339.28 * 1 L S * 6.4158D-04 341.41 * 1 L S *-4.9668D-04 343.54 * 1 L S *-7.5948D-04 345.67 *2 1 L S *-1.1118D-03 347.80 *2 1 L TE *-1.0427D-03 349.93 *2 1 L S *-2.3470D-04 352.06 *2 1 L S *-1.2809D-03 354.19 *2 +1 L+ + S + + + + + + *-1.6986D-03 356.32 *2 1 L S *-4.6834D-04 358.45 *2 1 L S * 2.2347D-05 360.58 *2 1 L S *-8.9747D-04 362.71 *2 1 L S *-8.0261D-04 364.84 *2 1 L S *-7.2754D-05 366.97 *2 1 L S * 1.6058D-04 369.10 *2 1 L S *-1.5086D-04 371.23 *2 1 L S *-2.7402D-06 373.36 *2 1 L S *-1.6359D-03 375.49 *2 + 1 L+ + S + + + + + + *-1.5994D-03 377.62 *2 1 L S *-3.3704D-04 379.75 *2 1 L S *-3.8219D-04 381.88 *2 1 L S *-2.0331D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 9.1835D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 300.940 0.000 0.000 63.846 0.000 33.110 3.044 0.000 303.070 0.000 0.000 63.851 0.000 33.031 3.117 0.000 305.200 0.000 0.000 63.470 0.000 33.341 3.189 0.000 307.330 0.000 0.000 63.156 0.000 33.569 3.276 0.000 309.460 0.000 0.000 62.749 0.000 33.935 3.317 0.000 311.590 0.000 0.000 62.675 0.000 34.026 3.299 0.000 313.720 0.000 0.000 63.287 0.000 33.499 3.214 0.000 315.850 0.000 0.000 64.070 0.000 32.864 3.066 0.000 317.980 0.000 0.000 64.924 0.000 32.195 2.881 0.000 320.110 0.000 0.000 65.651 0.000 31.620 2.729 0.000 322.240 0.000 0.000 65.938 0.000 31.408 2.654 0.000 324.370 0.000 0.000 66.042 0.000 31.314 2.644 0.000 326.500 0.000 0.000 65.904 0.000 31.431 2.665 0.000 328.630 0.000 0.000 65.747 0.000 31.569 2.685 0.000 330.760 0.000 0.000 65.988 0.000 31.373 2.639 0.000 332.890 0.000 0.000 66.535 0.000 30.922 2.543 0.000 335.020 0.000 0.000 67.082 0.000 30.475 2.443 0.000 337.150 0.000 0.000 67.521 0.000 30.101 2.378 0.000 339.280 0.000 0.000 67.476 0.000 30.161 2.363 0.000 341.410 0.000 0.000 67.098 0.000 30.468 2.434 0.000 343.540 0.000 0.000 66.595 0.000 30.852 2.553 0.000 345.670 0.000 0.000 65.741 0.000 31.531 2.728 0.000 347.800 0.000 0.000 64.726 0.000 32.332 2.942 0.000 349.930 0.000 0.000 63.334 0.000 33.460 3.207 0.000 352.060 0.000 0.000 61.835 0.000 34.641 3.524 0.000 354.190 0.000 0.000 60.276 0.000 35.840 3.884 0.000 356.320 0.000 0.000 58.347 0.000 37.365 4.289 0.000 358.450 0.000 0.000 56.323 0.000 38.969 4.708 0.000 360.580 0.000 0.000 54.564 0.000 40.332 5.104 0.000 362.710 0.000 0.000 53.182 0.000 41.412 5.406 0.000 364.840 0.000 0.000 52.447 0.000 41.968 5.585 0.000 366.970 0.000 0.000 52.433 0.000 41.953 5.614 0.000 369.100 0.000 0.000 52.873 0.000 41.627 5.499 0.000 371.230 0.000 0.000 53.634 0.000 41.047 5.319 0.000 373.360 0.000 0.000 54.286 0.000 40.598 5.116 0.000 375.490 0.000 0.000 54.961 0.000 40.101 4.937 0.000 377.620 0.000 0.000 55.330 0.000 39.886 4.784 0.000 379.750 0.000 0.000 55.726 0.000 39.623 4.652 0.000 381.880 0.000 0.000 56.427 0.000 39.085 4.488 0.000 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 300.94 * 1 L S * 4.6408D-04 303.07 * 1 L S *-3.4771D-04 305.20 * 1 L S *-4.3157D-04 307.33 * 1 L S * 2.7290D-04 309.46 * 1 L S * 3.3599D-04 311.59 * 1 + S + + + + + + + + * 1.7171D-04 313.72 * 1 L S * 1.2262D-04 315.85 *2 1 L S * 3.6366D-04 317.98 *2 1 L S *-3.5523D-04 320.11 *2 1 L S *-3.9211D-04 322.24 *2 1 L S *-5.9005D-04 324.37 *2 1 L S *-9.3928D-04 326.50 *2 1 L S *-4.6709D-04 328.63 *2 1 L S *-1.3928D-03 330.76 *2 1 L S *-6.1559D-04 332.89 *2 + 1 L+ + S + + + + + + *-3.0440D-04 335.02 *2 1 L S *-3.5800D-04 337.15 *2 1 L S * 4.4692D-04 339.28 *2 1 L S * 8.3423D-04 341.41 *2 1 L S * 7.7607D-04 343.54 *2 1 L S *-1.5526D-04 345.67 *2 1 L S * 6.4292D-04 347.80 *2 1 L S * 6.0862D-04 349.93 *2 1 L S *-4.7521D-04 352.06 *2 1 L S *-1.1225D-03 354.19 *2 + 1 L + + S + + + + + + *-4.1897D-04 356.32 * 2 1 L S * 6.7188D-04 358.45 * 2 1L S *-8.9054D-05 360.58 * 2 1L S *-1.8774D-04 362.71 * 2 * S * 3.9088D-04 364.84 * 2 * S *-4.3242D-04 366.97 * 2 L1 S * 5.2115D-04 369.10 * 2 L1 S *-2.5369D-04 371.23 * 2 * S * 6.7872D-04 373.36 * 2 * S *-1.1509D-04 375.49 * 2 + 1L + + S + + + + + + * 2.8806D-04 377.62 * 2 1L S *-3.2320D-04 379.75 * 2 1L S *-1.2784D-03 381.88 * 2 1 L S *-4.3340D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 5.9572D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 300.940 0.000 0.000 56.547 0.000 38.747 4.706 0.000 303.070 0.000 0.000 56.537 0.000 38.644 4.819 0.000 305.200 0.000 0.000 56.123 0.000 38.954 4.923 0.000 307.330 0.000 0.000 55.777 0.000 39.172 5.050 0.000 309.460 0.000 0.000 55.345 0.000 39.547 5.107 0.000 311.590 0.000 0.000 55.272 0.000 39.648 5.079 0.000 313.720 0.000 0.000 55.927 0.000 39.114 4.959 0.000 315.850 0.000 0.000 56.776 0.000 38.480 4.743 0.000 317.980 0.000 0.000 57.714 0.000 37.815 4.471 0.000 320.110 0.000 0.000 58.515 0.000 37.239 4.246 0.000 322.240 0.000 0.000 58.836 0.000 37.029 4.135 0.000 324.370 0.000 0.000 58.949 0.000 36.931 4.120 0.000 326.500 0.000 0.000 58.798 0.000 37.051 4.151 0.000 328.630 0.000 0.000 58.627 0.000 37.194 4.179 0.000 330.760 0.000 0.000 58.892 0.000 36.995 4.112 0.000 332.890 0.000 0.000 59.495 0.000 36.535 3.970 0.000 335.020 0.000 0.000 60.102 0.000 36.076 3.821 0.000 337.150 0.000 0.000 60.588 0.000 35.688 3.724 0.000 339.280 0.000 0.000 60.542 0.000 35.757 3.701 0.000 341.410 0.000 0.000 60.121 0.000 36.071 3.808 0.000 343.540 0.000 0.000 59.557 0.000 36.457 3.986 0.000 345.670 0.000 0.000 58.611 0.000 37.143 4.246 0.000 347.800 0.000 0.000 57.492 0.000 37.946 4.562 0.000 349.930 0.000 0.000 55.977 0.000 39.075 4.948 0.000 352.060 0.000 0.000 54.357 0.000 40.236 5.408 0.000 354.190 0.000 0.000 52.683 0.000 41.390 5.926 0.000 356.320 0.000 0.000 50.647 0.000 42.854 6.499 0.000 358.450 0.000 0.000 48.541 0.000 44.375 7.084 0.000 360.580 0.000 0.000 46.729 0.000 45.639 7.632 0.000 362.710 0.000 0.000 45.324 0.000 46.632 8.044 0.000 364.840 0.000 0.000 44.579 0.000 47.133 8.288 0.000 366.970 0.000 0.000 44.561 0.000 47.110 8.329 0.000 369.100 0.000 0.000 45.008 0.000 46.820 8.173 0.000 371.230 0.000 0.000 45.781 0.000 46.293 7.926 0.000 373.360 0.000 0.000 46.454 0.000 45.903 7.643 0.000 375.490 0.000 0.000 47.150 0.000 45.455 7.395 0.000 377.620 0.000 0.000 47.541 0.000 45.282 7.177 0.000 379.750 0.000 0.000 47.957 0.000 45.055 6.989 0.000 381.880 0.000 0.000 48.684 0.000 44.557 6.760 0.000 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 300.94 *2 1L S *-4.4447D-04 303.07 *2 1L S * 2.3765D-04 305.20 *2 1L S *-6.6342D-04 307.33 *2 * S *-4.4147D-04 309.46 *2 1L S *-3.7660D-04 311.59 *2 * + S + + + + + + + + *-7.6279D-04 313.72 *2 1L S *-9.4617D-04 315.85 *2 1L S *-8.9386D-05 317.98 *2 1 L S *-1.9627D-03 320.11 *2 1 L S *-1.0107D-03 322.24 *2 1 L S *-7.8270D-04 324.37 *2 1 L TE *-6.9678D-04 326.50 *2 1 L S *-9.9165D-04 328.63 *2 1 L S *-8.3489D-04 330.76 *2 1 L S * 5.3433D-04 332.89 *2 + 1 L + + S + + + + + + *-4.5163D-05 335.02 *2 1 L S * 9.4241D-04 337.15 *2 1 L S * 4.9722D-04 339.28 *2 1 L S *-5.8147D-05 341.41 * 2 1 L S *-1.3589D-03 343.54 * 2 1 L S * 3.3051D-04 345.67 * 2 1 L S * 4.3098D-04 347.80 * 2 1 L S * 5.0758D-04 349.93 * 2 1 L S *-4.2742D-04 352.06 * 2 1L S * 2.5682D-05 354.19 * 2 + * + + S + + + + + + *-1.1281D-03 356.32 * 2 L1 S *-1.1103D-03 358.45 * 2 L 1 S *-2.4243D-04 360.58 * 2 L 1 S * 4.5523D-04 362.71 * 2 L 1 S *-4.5305D-04 364.84 * 2 L 1 S * 6.7820D-04 366.97 * 2 L 1 S * 8.8875D-04 369.10 * 2 L 1 S * 3.9403D-04 371.23 * 2 L 1 S *-1.0228D-04 373.36 * 2 L 1 S * 9.4823D-04 375.49 * 2 + L 1+ + S + + + + + + * 1.5337D-04 377.62 * 2 L 1 S *-1.1135D-04 379.75 * 2 L 1 S * 1.2296D-03 381.88 * 2 L 1 S * 1.4722D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 8.0249D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 300.940 0.000 0.000 49.353 0.000 43.767 6.880 0.000 303.070 0.000 0.000 49.325 0.000 43.633 7.042 0.000 305.200 0.000 0.000 48.895 0.000 43.921 7.184 0.000 307.330 0.000 0.000 48.530 0.000 44.110 7.360 0.000 309.460 0.000 0.000 48.092 0.000 44.475 7.433 0.000 311.590 0.000 0.000 48.024 0.000 44.584 7.392 0.000 313.720 0.000 0.000 48.694 0.000 44.075 7.231 0.000 315.850 0.000 0.000 49.577 0.000 43.486 6.938 0.000 317.980 0.000 0.000 50.563 0.000 42.876 6.561 0.000 320.110 0.000 0.000 51.409 0.000 42.342 6.248 0.000 322.240 0.000 0.000 51.754 0.000 42.154 6.092 0.000 324.370 0.000 0.000 51.871 0.000 42.057 6.072 0.000 326.500 0.000 0.000 51.713 0.000 42.173 6.114 0.000 328.630 0.000 0.000 51.534 0.000 42.313 6.153 0.000 330.760 0.000 0.000 51.815 0.000 42.125 6.060 0.000 332.890 0.000 0.000 52.452 0.000 41.685 5.863 0.000 335.020 0.000 0.000 53.097 0.000 41.248 5.655 0.000 337.150 0.000 0.000 53.611 0.000 40.869 5.520 0.000 339.280 0.000 0.000 53.569 0.000 40.946 5.485 0.000 341.410 0.000 0.000 53.118 0.000 41.246 5.636 0.000 343.540 0.000 0.000 52.512 0.000 41.601 5.887 0.000 345.670 0.000 0.000 51.506 0.000 42.244 6.250 0.000 347.800 0.000 0.000 50.325 0.000 42.987 6.688 0.000 349.930 0.000 0.000 48.746 0.000 44.037 7.217 0.000 352.060 0.000 0.000 47.067 0.000 45.090 7.843 0.000 354.190 0.000 0.000 45.347 0.000 46.108 8.544 0.000 356.320 0.000 0.000 43.290 0.000 47.406 9.304 0.000 358.450 0.000 0.000 41.194 0.000 48.737 10.069 0.000 360.580 0.000 0.000 39.408 0.000 49.812 10.780 0.000 362.710 0.000 0.000 38.040 0.000 50.652 11.308 0.000 364.840 0.000 0.000 37.317 0.000 51.062 11.621 0.000 366.970 0.000 0.000 37.295 0.000 51.029 11.676 0.000 369.100 0.000 0.000 37.730 0.000 50.795 11.475 0.000 371.230 0.000 0.000 38.481 0.000 50.360 11.159 0.000 373.360 0.000 0.000 39.147 0.000 50.064 10.789 0.000 375.490 0.000 0.000 39.835 0.000 49.701 10.464 0.000 377.620 0.000 0.000 40.232 0.000 49.595 10.173 0.000 379.750 0.000 0.000 40.651 0.000 49.427 9.922 0.000 381.880 0.000 0.000 41.373 0.000 49.005 9.622 0.000 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 300.94 *2 L1 S * 7.1844D-05 303.07 *2 L1 S *-2.1096D-04 305.20 *2 L1 S *-2.4750D-04 307.33 *2 * S *-1.5207D-04 309.46 *2 L1 S * 4.1422D-05 311.59 *2 * + S + + + + + + + + *-1.5123D-05 313.72 *2 L1 S *-1.0765D-03 315.85 *2 * S * 8.0476D-05 317.98 *2 * S * 7.8631D-04 320.11 *2 * S * 8.1415D-04 322.24 * 2 1L S *-1.2173D-04 324.37 * 2 1L S * 1.3205D-04 326.50 * 2 * S * 4.7832D-04 328.63 * 2 * S *-4.3984D-04 330.76 * 2 * S *-4.5579D-04 332.89 * 2 + 1L + + S + + + + + + * 4.3978D-04 335.02 * 2 1L S *-6.3623D-04 337.15 * 2 1L S *-4.3737D-04 339.28 * 2 1 L S *-1.1876D-03 341.41 * 2 1L S *-4.9723D-04 343.54 * 2 1L S * 3.5047D-04 345.67 * 2 * S *-2.6871D-04 347.80 * 2 * S * 2.0818D-04 349.93 * 2 L1 S *-5.2182D-04 352.06 * 2 L 1 S * 3.2769D-05 354.19 * 2 + L 1 + + S + + + + + + * 2.4889D-04 356.32 * 2 L 1 S * 1.1668D-03 358.45 * 2 L 1 S * 1.0044D-03 360.58 * 2 L 1 S * 4.9618D-04 362.71 * 2 L 1 S * 6.8264D-04 364.84 * 2 L 1 S * 3.0781D-04 366.97 * 2 L 1 S * 5.9594D-04 369.10 * 2 L 1 S * 5.5865D-04 371.23 * 2 L 1 S * 1.5192D-04 373.36 * 2 L 1 S *-3.6561D-04 375.49 * 2 + L + + S+ + + + + + *-4.8545D-05 377.62 * 2 L 1 S * 5.8975D-04 379.75 * 2 L 1 S * 8.2511D-04 381.88 * 2 L 1 S * 1.2958D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 6.0039D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 300.940 0.000 0.000 44.230 0.000 46.940 8.830 0.000 303.070 0.000 0.000 44.187 0.000 46.778 9.035 0.000 305.200 0.000 0.000 43.756 0.000 47.037 9.207 0.000 307.330 0.000 0.000 43.385 0.000 47.192 9.423 0.000 309.460 0.000 0.000 42.954 0.000 47.538 9.509 0.000 311.590 0.000 0.000 42.892 0.000 47.653 9.455 0.000 313.720 0.000 0.000 43.556 0.000 47.180 9.264 0.000 315.850 0.000 0.000 44.442 0.000 46.651 8.907 0.000 317.980 0.000 0.000 45.441 0.000 46.114 8.445 0.000 320.110 0.000 0.000 46.302 0.000 45.638 8.060 0.000 322.240 0.000 0.000 46.656 0.000 45.479 7.865 0.000 324.370 0.000 0.000 46.773 0.000 45.385 7.842 0.000 326.500 0.000 0.000 46.613 0.000 45.493 7.893 0.000 328.630 0.000 0.000 46.434 0.000 45.626 7.940 0.000 330.760 0.000 0.000 46.719 0.000 45.455 7.826 0.000 332.890 0.000 0.000 47.367 0.000 45.051 7.582 0.000 335.020 0.000 0.000 48.026 0.000 44.649 7.325 0.000 337.150 0.000 0.000 48.549 0.000 44.292 7.159 0.000 339.280 0.000 0.000 48.511 0.000 44.375 7.114 0.000 341.410 0.000 0.000 48.049 0.000 44.650 7.301 0.000 343.540 0.000 0.000 47.424 0.000 44.962 7.614 0.000 345.670 0.000 0.000 46.397 0.000 45.540 8.063 0.000 347.800 0.000 0.000 45.196 0.000 46.202 8.602 0.000 349.930 0.000 0.000 43.608 0.000 47.146 9.246 0.000 352.060 0.000 0.000 41.927 0.000 48.068 10.005 0.000 354.190 0.000 0.000 40.214 0.000 48.934 10.852 0.000 356.320 0.000 0.000 38.192 0.000 50.052 11.756 0.000 358.450 0.000 0.000 36.154 0.000 51.190 12.656 0.000 360.580 0.000 0.000 34.430 0.000 52.081 13.489 0.000 362.710 0.000 0.000 33.121 0.000 52.779 14.101 0.000 364.840 0.000 0.000 32.430 0.000 53.106 14.464 0.000 366.970 0.000 0.000 32.406 0.000 53.063 14.531 0.000 369.100 0.000 0.000 32.822 0.000 52.881 14.297 0.000 371.230 0.000 0.000 33.540 0.000 52.530 13.930 0.000 373.360 0.000 0.000 34.186 0.000 52.320 13.493 0.000 375.490 0.000 0.000 34.851 0.000 52.038 13.111 0.000 377.620 0.000 0.000 35.244 0.000 51.993 12.763 0.000 379.750 0.000 0.000 35.655 0.000 51.881 12.464 0.000 381.880 0.000 0.000 36.356 0.000 51.535 12.109 0.000 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 300.94 *2 L1 TE *-2.8658D-04 303.07 *2 L1 S *-6.6607D-04 305.20 *2 L1 S *-6.5825D-04 307.33 *2 L1 S * 1.2387D-04 309.46 *2 L1 S *-1.1131D-03 311.59 *2 L 1+ S + + + + + + + + * 4.5311D-04 313.72 * 2 L1 TE *-1.2836D-03 315.85 * 2 L1 S *-5.6784D-04 317.98 * 2 L1 S * 2.8036D-04 320.11 * 2 L1 S *-5.5669D-05 322.24 * 2 L1 S *-6.3553D-04 324.37 * 2 * S * 3.5012D-04 326.50 * 2 * S * 7.3684D-04 328.63 * 2 L1 S *-1.7391D-05 330.76 * 2 * TE *-8.1599D-04 332.89 * 2 + L1 + + S + + + + + + *-1.2612D-03 335.02 * 2 * S *-1.0774D-03 337.15 * 2 1L S *-9.8908D-04 339.28 * 2 * S *-7.6845D-04 341.41 * 2 * S *-4.9169D-04 343.54 * 2 * S *-3.0346D-04 345.67 * 2 * S *-9.3951D-06 347.80 * 2 L1 S *-3.7618D-04 349.93 * 2 L 1 S * 1.1372D-03 352.06 * 2 L 1 S * 3.8747D-04 354.19 * 2 + L 1 + + S + + + + + + * 8.8164D-04 356.32 * 2 L 1 S * 7.8787D-05 358.45 * 2 L 1 S *-3.5668D-04 360.58 * 2 L 1 S *-5.8252D-04 362.71 * 2 L 1 S * 1.0336D-03 364.84 * 2 L 1 S * 3.6406D-04 366.97 * 2 L 1 S *-3.2434D-04 369.10 * 2 L 1 S * 7.9240D-04 371.23 * 2 L 1 S *-8.3400D-04 373.36 * 2 L 1 S * 3.9420D-06 375.49 * 2 + L + + S+ + + + + + *-8.1603D-04 377.62 * 2 L 1 S *-9.1015D-04 379.75 * 2 L 1 S *-1.3992D-03 381.88 * 2 L 1 S *-1.0917D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 7.6319D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 300.940 0.000 0.000 42.389 0.000 47.983 9.627 0.000 303.070 0.000 0.000 42.341 0.000 47.810 9.849 0.000 305.200 0.000 0.000 41.912 0.000 48.056 10.032 0.000 307.330 0.000 0.000 41.541 0.000 48.195 10.265 0.000 309.460 0.000 0.000 41.114 0.000 48.532 10.354 0.000 311.590 0.000 0.000 41.055 0.000 48.650 10.296 0.000 313.720 0.000 0.000 41.714 0.000 48.194 10.093 0.000 315.850 0.000 0.000 42.596 0.000 47.692 9.712 0.000 317.980 0.000 0.000 43.595 0.000 47.188 9.217 0.000 320.110 0.000 0.000 44.458 0.000 46.739 8.804 0.000 322.240 0.000 0.000 44.814 0.000 46.592 8.594 0.000 324.370 0.000 0.000 44.930 0.000 46.500 8.570 0.000 326.500 0.000 0.000 44.770 0.000 46.605 8.625 0.000 328.630 0.000 0.000 44.591 0.000 46.734 8.675 0.000 330.760 0.000 0.000 44.877 0.000 46.571 8.552 0.000 332.890 0.000 0.000 45.526 0.000 46.183 8.291 0.000 335.020 0.000 0.000 46.187 0.000 45.799 8.014 0.000 337.150 0.000 0.000 46.711 0.000 45.453 7.836 0.000 339.280 0.000 0.000 46.674 0.000 45.539 7.787 0.000 341.410 0.000 0.000 46.211 0.000 45.801 7.988 0.000 343.540 0.000 0.000 45.582 0.000 46.093 8.325 0.000 345.670 0.000 0.000 44.551 0.000 46.640 8.808 0.000 347.800 0.000 0.000 43.349 0.000 47.265 9.386 0.000 349.930 0.000 0.000 41.765 0.000 48.161 10.074 0.000 352.060 0.000 0.000 40.092 0.000 49.024 10.884 0.000 354.190 0.000 0.000 38.390 0.000 49.825 11.785 0.000 356.320 0.000 0.000 36.390 0.000 50.866 12.743 0.000 358.450 0.000 0.000 34.383 0.000 51.925 13.693 0.000 360.580 0.000 0.000 32.689 0.000 52.741 14.569 0.000 362.710 0.000 0.000 31.407 0.000 53.382 15.211 0.000 364.840 0.000 0.000 30.732 0.000 53.676 15.593 0.000 366.970 0.000 0.000 30.707 0.000 53.629 15.664 0.000 369.100 0.000 0.000 31.114 0.000 53.468 15.418 0.000 371.230 0.000 0.000 31.817 0.000 53.150 15.033 0.000 373.360 0.000 0.000 32.453 0.000 52.975 14.572 0.000 375.490 0.000 0.000 33.106 0.000 52.725 14.169 0.000 377.620 0.000 0.000 33.496 0.000 52.705 13.799 0.000 379.750 0.000 0.000 33.902 0.000 52.616 13.482 0.000 381.880 0.000 0.000 34.592 0.000 52.301 13.107 0.000 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 300.94 * 2 L 1 S * 2.1377D-04 303.07 * 2 L 1 S * 1.1222D-04 305.20 * 2 L 1 S * 2.9909D-04 307.33 * 2 L 1 S *-1.0481D-04 309.46 * 2 L 1 S *-5.3663D-04 311.59 * 2 L 1+ TE+ + + + + + + + *-1.2501D-03 313.72 * 2 L 1 S * 1.7374D-04 315.85 * 2 L 1 S *-4.2719D-04 317.98 * 2 L 1 S *-2.6926D-04 320.11 * 2 L 1 S *-9.2389D-04 322.24 * 2 L 1 S *-6.9844D-04 324.37 * 2 L 1 S *-4.2372D-04 326.50 * 2 L 1 S *-5.6736D-04 328.63 * 2 L 1 S * 9.3285D-04 330.76 * 2 L 1 S * 8.2015D-05 332.89 * 2 +L 1 + + S + + + + + + * 1.5694D-04 335.02 * 2 L 1 S *-9.6856D-06 337.15 * 2 L 1 S *-1.0057D-05 339.28 * 2 L 1 S * 1.5235D-04 341.41 * 2 L 1 S * 4.8573D-04 343.54 * 2 L 1 S *-1.1451D-03 345.67 * 2 L 1 S *-7.9287D-04 347.80 * 2 L 1 S *-5.4861D-04 349.93 * 2 L 1 S *-5.8010D-04 352.06 * 2 L 1 S * 1.4557D-04 354.19 * 2 + 1 + + S + + + + + + * 5.5474D-04 356.32 * 2 L 1 S *-7.0330D-04 358.45 * 2 L 1 S *-1.0992D-03 360.58 * 2L 1 S * 3.2639D-04 362.71 * * 1 S * 4.6883D-04 364.84 * * 1 S * 1.1717D-03 366.97 * * 1 S *-6.8424D-04 369.10 * 2L 1 S *-7.2091D-04 371.23 * 2L 1 S * 8.4254D-04 373.36 * 2L 1 S * 3.5265D-04 375.49 * 2 + + 1 + +S + + + + + * 7.9275D-04 377.62 * 2 L 1 S * 4.2521D-04 379.75 * 2 L 1 S * 1.7614D-04 381.88 * 2 L 1 S * 1.1570D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 6.5845D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 300.940 0.000 0.000 32.950 0.000 52.323 14.727 0.000 303.070 0.000 0.000 32.876 0.000 52.075 15.049 0.000 305.200 0.000 0.000 32.473 0.000 52.231 15.296 0.000 307.330 0.000 0.000 32.115 0.000 52.268 15.616 0.000 309.460 0.000 0.000 31.731 0.000 52.544 15.725 0.000 311.590 0.000 0.000 31.687 0.000 52.675 15.638 0.000 313.720 0.000 0.000 32.291 0.000 52.334 15.375 0.000 315.850 0.000 0.000 33.120 0.000 52.019 14.860 0.000 317.980 0.000 0.000 34.078 0.000 51.744 14.178 0.000 320.110 0.000 0.000 34.910 0.000 51.485 13.604 0.000 322.240 0.000 0.000 35.263 0.000 51.430 13.308 0.000 324.370 0.000 0.000 35.371 0.000 51.353 13.276 0.000 326.500 0.000 0.000 35.219 0.000 51.430 13.352 0.000 328.630 0.000 0.000 35.050 0.000 51.532 13.418 0.000 330.760 0.000 0.000 35.326 0.000 51.427 13.247 0.000 332.890 0.000 0.000 35.953 0.000 51.163 12.884 0.000 335.020 0.000 0.000 36.597 0.000 50.907 12.496 0.000 337.150 0.000 0.000 37.104 0.000 50.647 12.249 0.000 339.280 0.000 0.000 37.078 0.000 50.749 12.173 0.000 341.410 0.000 0.000 36.623 0.000 50.920 12.458 0.000 343.540 0.000 0.000 35.997 0.000 51.065 12.938 0.000 345.670 0.000 0.000 34.994 0.000 51.391 13.615 0.000 347.800 0.000 0.000 33.833 0.000 51.750 14.417 0.000 349.930 0.000 0.000 32.338 0.000 52.312 15.350 0.000 352.060 0.000 0.000 30.773 0.000 52.787 16.440 0.000 354.190 0.000 0.000 29.199 0.000 53.161 17.640 0.000 356.320 0.000 0.000 27.398 0.000 53.722 18.880 0.000 358.450 0.000 0.000 25.627 0.000 54.290 20.083 0.000 360.580 0.000 0.000 24.152 0.000 54.665 21.183 0.000 362.710 0.000 0.000 23.055 0.000 54.971 21.974 0.000 364.840 0.000 0.000 22.479 0.000 55.077 22.444 0.000 366.970 0.000 0.000 22.453 0.000 55.009 22.539 0.000 369.100 0.000 0.000 22.801 0.000 54.965 22.234 0.000 371.230 0.000 0.000 23.402 0.000 54.839 21.759 0.000 373.360 0.000 0.000 23.960 0.000 54.867 21.172 0.000 375.490 0.000 0.000 24.532 0.000 54.807 20.661 0.000 377.620 0.000 0.000 24.888 0.000 54.935 20.177 0.000 379.750 0.000 0.000 25.254 0.000 54.982 19.764 0.000 381.880 0.000 0.000 25.863 0.000 54.853 19.284 0.000 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 300.94 * * 1 S *-1.0941D-04 303.07 * * 1 S *-1.0482D-04 305.20 * * 1 S * 1.4692D-04 307.33 * * 1 S * 7.6280D-04 309.46 * * 1 S * 2.1486D-04 311.59 * * + S+ + + + + + + + *-2.4169D-04 313.72 * * 1 S * 1.0039D-03 315.85 * 2L 1 S *-4.3831D-04 317.98 * 2L 1 S *-9.4297D-05 320.11 * 2 L 1 S * 5.9783D-04 322.24 * 2 L 1 S * 3.5912D-04 324.37 * 2 L 1 S * 7.6220D-05 326.50 * 2 L 1 S * 9.8840D-04 328.63 * 2 L 1 S *-3.4423D-05 330.76 * 2 L 1 S * 2.2058D-04 332.89 * 2 L + 1 + + S + + + + + + * 1.7733D-04 335.02 * 2 L 1 S *-2.7569D-04 337.15 * 2 L 1 S * 7.5100D-04 339.28 * 2 L 1 S *-9.7754D-05 341.41 * 2 L 1 S * 1.8511D-04 343.54 * 2 L 1 S * 1.3137D-03 345.67 * 2 L 1 S * 1.1693D-03 347.80 * 2 L 1 S * 8.9417D-04 349.93 * 2L 1 S * 1.5063D-04 352.06 * * 1 ET * 1.2585D-03 354.19 * L2 + 1+ + S + + + + + + * 1.4175D-04 356.32 * L 2 1 S *-3.1507D-04 358.45 * L 2 1 S *-9.5914D-04 360.58 * L 2 1 S *-6.0758D-04 362.71 * L 2 1 S *-4.3549D-04 364.84 * L 2 1 S *-1.2973D-03 366.97 * L 2 1 S *-1.4379D-03 369.10 * L 2 1 S *-5.9887D-04 371.23 * L 2 1 S * 3.0587D-04 373.36 * L 2 1 ET * 8.1301D-04 375.49 * L + 2 + 1 + + S + + + + + *-5.8246D-04 377.62 * L 2 1 S * 5.1780D-04 379.75 * L 2 1 S * 2.5140D-04 381.88 * L 2 1 S * 1.2158D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 6.8354D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 300.940 0.000 0.000 24.566 0.000 54.221 21.213 0.000 303.070 0.000 0.000 24.474 0.000 53.883 21.643 0.000 305.200 0.000 0.000 24.121 0.000 53.927 21.952 0.000 307.330 0.000 0.000 23.800 0.000 53.840 22.359 0.000 309.460 0.000 0.000 23.479 0.000 54.041 22.480 0.000 311.590 0.000 0.000 23.452 0.000 54.187 22.360 0.000 313.720 0.000 0.000 23.966 0.000 53.989 22.046 0.000 315.850 0.000 0.000 24.692 0.000 53.905 21.403 0.000 317.980 0.000 0.000 25.547 0.000 53.918 20.534 0.000 320.110 0.000 0.000 26.297 0.000 53.905 19.798 0.000 322.240 0.000 0.000 26.622 0.000 53.968 19.410 0.000 324.370 0.000 0.000 26.715 0.000 53.912 19.373 0.000 326.500 0.000 0.000 26.581 0.000 53.951 19.468 0.000 328.630 0.000 0.000 26.433 0.000 54.017 19.550 0.000 330.760 0.000 0.000 26.681 0.000 53.988 19.330 0.000 332.890 0.000 0.000 27.245 0.000 53.891 18.863 0.000 335.020 0.000 0.000 27.831 0.000 53.810 18.359 0.000 337.150 0.000 0.000 28.288 0.000 53.671 18.042 0.000 339.280 0.000 0.000 28.275 0.000 53.791 17.934 0.000 341.410 0.000 0.000 27.857 0.000 53.836 18.307 0.000 343.540 0.000 0.000 27.277 0.000 53.783 18.941 0.000 345.670 0.000 0.000 26.365 0.000 53.818 19.817 0.000 347.800 0.000 0.000 25.321 0.000 53.833 20.846 0.000 349.930 0.000 0.000 24.007 0.000 53.978 22.016 0.000 352.060 0.000 0.000 22.643 0.000 53.987 23.371 0.000 354.190 0.000 0.000 21.287 0.000 53.869 24.845 0.000 356.320 0.000 0.000 19.775 0.000 53.897 26.328 0.000 358.450 0.000 0.000 18.319 0.000 53.944 27.737 0.000 360.580 0.000 0.000 17.122 0.000 53.865 29.013 0.000 362.710 0.000 0.000 16.246 0.000 53.840 29.914 0.000 364.840 0.000 0.000 15.786 0.000 53.762 30.452 0.000 366.970 0.000 0.000 15.761 0.000 53.672 30.567 0.000 369.100 0.000 0.000 16.039 0.000 53.743 30.218 0.000 371.230 0.000 0.000 16.520 0.000 53.807 29.674 0.000 373.360 0.000 0.000 16.978 0.000 54.039 28.984 0.000 375.490 0.000 0.000 17.445 0.000 54.171 28.385 0.000 377.620 0.000 0.000 17.748 0.000 54.453 27.799 0.000 379.750 0.000 0.000 18.057 0.000 54.642 27.301 0.000 381.880 0.000 0.000 18.558 0.000 54.709 26.734 0.000 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 300.94 * L 2 1 S *-2.2147D-04 303.07 * L 2 1 S * 2.5978D-04 305.20 * L 2 1 S * 1.7173D-04 307.33 * L 2 1 S *-6.2268D-04 309.46 * L 2 1 S * 5.0207D-04 311.59 * L 2 + S+ + + + + + + + * 1.2717D-03 313.72 * L 2 1 S * 1.2201D-03 315.85 * L 2 1 S * 3.9529D-04 317.98 * L 2 1 S * 7.4339D-04 320.11 * L 2 1 S * 1.6408D-04 322.24 * L 2 1 S * 1.7689D-03 324.37 * L 2 1 S * 5.4823D-04 326.50 * L 2 1 S *-6.9678D-04 328.63 * L 2 1 S * 7.6217D-05 330.76 * L 2 1 S * 1.0320D-03 332.89 * L 2+ 1 + +S + + + + + + * 1.1473D-03 335.02 * L 2 1 S * 9.0236D-04 337.15 * L 2 1 S * 2.9578D-04 339.28 * L 2 1 S * 1.2351D-04 341.41 * L 2 1 S *-4.4076D-04 343.54 * L 2 1 S *-6.4734D-04 345.67 * L 2 1 S *-1.6372D-04 347.80 * L 2 1 S *-7.4941D-04 349.93 * L 2 1 S *-4.4530D-04 352.06 * L 2 1 S *-5.6063D-05 354.19 * L + 2 1 + + S + + + + + + *-6.8454D-04 356.32 * L 2 1 S *-1.3741D-04 358.45 * L 2 1 S * 1.0242D-03 360.58 * L 2 1 S *-9.9812D-05 362.71 * L 2 1 S *-8.4727D-04 364.84 * L 2 1 S *-8.6478D-04 366.97 * L 2 1 S * 6.9480D-04 369.10 * L 2 1 S *-1.3168D-04 371.23 * L 2 1 S *-4.2518D-04 373.36 * L 2 1 S *-2.3276D-04 375.49 * L + 2+ 1 + + S + + + + + * 6.0169D-04 377.62 * L 2 1 S * 2.1372D-04 379.75 * L 2 1 S * 1.1671D-03 381.88 * L 2 1 S *-6.0619D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 7.2905D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 300.940 0.000 0.000 14.878 0.000 52.404 32.718 0.000 303.070 0.000 0.000 14.780 0.000 51.931 33.289 0.000 305.200 0.000 0.000 14.523 0.000 51.816 33.661 0.000 307.330 0.000 0.000 14.280 0.000 51.553 34.166 0.000 309.460 0.000 0.000 14.062 0.000 51.650 34.288 0.000 311.590 0.000 0.000 14.053 0.000 51.821 34.126 0.000 313.720 0.000 0.000 14.414 0.000 51.818 33.768 0.000 315.850 0.000 0.000 14.944 0.000 52.064 32.991 0.000 317.980 0.000 0.000 15.588 0.000 52.502 31.910 0.000 320.110 0.000 0.000 16.158 0.000 52.859 30.983 0.000 322.240 0.000 0.000 16.415 0.000 53.105 30.481 0.000 324.370 0.000 0.000 16.482 0.000 53.079 30.439 0.000 326.500 0.000 0.000 16.381 0.000 53.062 30.557 0.000 328.630 0.000 0.000 16.274 0.000 53.072 30.654 0.000 330.760 0.000 0.000 16.463 0.000 53.161 30.376 0.000 332.890 0.000 0.000 16.892 0.000 53.322 29.786 0.000 335.020 0.000 0.000 17.344 0.000 53.516 29.140 0.000 337.150 0.000 0.000 17.692 0.000 53.570 28.738 0.000 339.280 0.000 0.000 17.695 0.000 53.722 28.583 0.000 341.410 0.000 0.000 17.367 0.000 53.564 29.069 0.000 343.540 0.000 0.000 16.906 0.000 53.197 29.897 0.000 345.670 0.000 0.000 16.202 0.000 52.781 31.017 0.000 347.800 0.000 0.000 15.410 0.000 52.282 32.308 0.000 349.930 0.000 0.000 14.443 0.000 51.824 33.733 0.000 352.060 0.000 0.000 13.452 0.000 51.186 35.362 0.000 354.190 0.000 0.000 12.483 0.000 50.412 37.105 0.000 356.320 0.000 0.000 11.441 0.000 49.764 38.794 0.000 358.450 0.000 0.000 10.465 0.000 49.180 40.355 0.000 360.580 0.000 0.000 9.675 0.000 48.573 41.752 0.000 362.710 0.000 0.000 9.109 0.000 48.175 42.717 0.000 364.840 0.000 0.000 8.812 0.000 47.894 43.293 0.000 366.970 0.000 0.000 8.792 0.000 47.781 43.426 0.000 369.100 0.000 0.000 8.972 0.000 47.977 43.050 0.000 371.230 0.000 0.000 9.283 0.000 48.251 42.466 0.000 373.360 0.000 0.000 9.590 0.000 48.713 41.696 0.000 375.490 0.000 0.000 9.901 0.000 49.067 41.031 0.000 377.620 0.000 0.000 10.116 0.000 49.530 40.353 0.000 379.750 0.000 0.000 10.331 0.000 49.890 39.780 0.000 381.880 0.000 0.000 10.668 0.000 50.191 39.141 0.000 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 300.94 *L 12 S * 7.8381D-05 303.07 *L 12 S * 7.7725D-04 305.20 *L 12 S * 8.1850D-04 307.33 *L 12 S * 1.6005D-04 309.46 *L 1 2 S *-4.4829D-05 311.59 *L 12+ S+ + + + + + + + * 1.3392D-04 313.72 *L 1 2 S * 6.1480D-04 315.85 *L 12 S * 9.3753D-04 317.98 *L 12 S * 4.1961D-04 320.11 *L * S * 5.2296D-04 322.24 *L * S *-4.9071D-04 324.37 * L * S * 3.6659D-04 326.50 * L * S * 9.7463D-04 328.63 * L * S *-3.8316D-05 330.76 * L * S *-2.7053D-04 332.89 * L + 21 + + + + + + + + * 1.1934D-04 335.02 * L 21 S * 4.4719D-04 337.15 * L 21 S * 3.1651D-04 339.28 * L * S * 6.8656D-04 341.41 * L 21 S * 1.3428D-03 343.54 * L * S * 3.3492D-04 345.67 * L 12 S * 2.2977D-04 347.80 * L 1 2 S *-5.3267D-05 349.93 * L 1 2 S * 3.9653D-04 352.06 * L 1 2 S *-5.5790D-04 354.19 * L + 1 + + S + + + + + + * 8.7942D-04 356.32 * L 1 2 S * 9.5625D-04 358.45 * L 1 2 S * 8.8638D-04 360.58 *L 1 2 S * 4.3121D-04 362.71 *L 1 2 S *-1.1173D-03 364.84 *L 1 2 S *-1.0870D-03 366.97 *L 1 2 S *-6.8412D-04 369.10 *L 1 2 S * 2.1304D-05 371.23 * L 1 2 S *-1.1136D-03 373.36 * L 1 2 TE *-1.3351D-03 375.49 * L + 1+ 2 + + + + + + + *-5.1142D-04 377.62 * L 1 2 S *-1.1356D-03 379.75 * L 1 2 S *-2.3611D-03 381.88 * L 1 2 S *-1.7993D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 8.5960D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 300.940 0.000 0.000 7.126 0.000 44.224 48.650 0.000 303.070 0.000 0.000 7.051 0.000 43.649 49.300 0.000 305.200 0.000 0.000 6.905 0.000 43.408 49.686 0.000 307.330 0.000 0.000 6.762 0.000 43.012 50.226 0.000 309.460 0.000 0.000 6.648 0.000 43.025 50.327 0.000 311.590 0.000 0.000 6.651 0.000 43.211 50.139 0.000 313.720 0.000 0.000 6.846 0.000 43.364 49.791 0.000 315.850 0.000 0.000 7.147 0.000 43.871 48.982 0.000 317.980 0.000 0.000 7.525 0.000 44.655 47.821 0.000 320.110 0.000 0.000 7.864 0.000 45.326 46.811 0.000 322.240 0.000 0.000 8.022 0.000 45.730 46.248 0.000 324.370 0.000 0.000 8.059 0.000 45.732 46.209 0.000 326.500 0.000 0.000 8.001 0.000 45.665 46.334 0.000 328.630 0.000 0.000 7.940 0.000 45.626 46.434 0.000 330.760 0.000 0.000 8.053 0.000 45.818 46.129 0.000 332.890 0.000 0.000 8.308 0.000 46.210 45.482 0.000 335.020 0.000 0.000 8.582 0.000 46.656 44.762 0.000 337.150 0.000 0.000 8.789 0.000 46.889 44.322 0.000 339.280 0.000 0.000 8.799 0.000 47.072 44.129 0.000 341.410 0.000 0.000 8.598 0.000 46.724 44.678 0.000 343.540 0.000 0.000 8.309 0.000 46.070 45.621 0.000 345.670 0.000 0.000 7.885 0.000 45.256 46.859 0.000 347.800 0.000 0.000 7.414 0.000 44.324 48.262 0.000 349.930 0.000 0.000 6.862 0.000 43.383 49.755 0.000 352.060 0.000 0.000 6.303 0.000 42.258 51.439 0.000 354.190 0.000 0.000 5.766 0.000 41.027 53.207 0.000 356.320 0.000 0.000 5.211 0.000 39.935 54.854 0.000 358.450 0.000 0.000 4.706 0.000 38.962 56.332 0.000 360.580 0.000 0.000 4.302 0.000 38.058 57.640 0.000 362.710 0.000 0.000 4.020 0.000 37.458 58.522 0.000 364.840 0.000 0.000 3.872 0.000 37.076 59.052 0.000 366.970 0.000 0.000 3.860 0.000 36.957 59.183 0.000 369.100 0.000 0.000 3.950 0.000 37.214 58.836 0.000 371.230 0.000 0.000 4.105 0.000 37.595 58.300 0.000 373.360 0.000 0.000 4.265 0.000 38.169 57.566 0.000 375.490 0.000 0.000 4.425 0.000 38.641 56.934 0.000 377.620 0.000 0.000 4.543 0.000 39.194 56.263 0.000 379.750 0.000 0.000 4.659 0.000 39.644 55.697 0.000 381.880 0.000 0.000 4.836 0.000 40.085 55.079 0.000 1 COMPARISON SPECTRA NUMBER 13 RESIDUAL 300.94 * 1 2 S * 8.8348D-04 303.07 * 1 2 S * 2.3067D-04 305.20 * 1 2 S * 6.9856D-04 307.33 * 1 2 S * 5.2336D-04 309.46 * 1 2 S * 6.2876D-04 311.59 * 1 + 2 S+ + + + + + + + * 2.3568D-04 313.72 * 1 2 S *-1.1273D-04 315.85 * 1 2 S * 6.3562D-04 317.98 * 1 2 S *-6.3916D-05 320.11 * 1 2 S * 5.2664D-04 322.24 * 1 2 S * 6.4794D-05 324.37 * 1 2 S * 5.8548D-04 326.50 * 1 2 S * 1.1044D-04 328.63 * 1 2 S * 1.4057D-03 330.76 * 1 2 S * 2.6374D-04 332.89 * 1 + + S+ + + + + + + *-4.4325D-04 335.02 * 1 2 S * 2.9663D-04 337.15 * 1 2 S *-1.8926D-04 339.28 * 1 2 S * 4.0307D-04 341.41 * 1 2 S *-3.0075D-04 343.54 * 1 2 S * 6.8709D-04 345.67 * 1 2 S *-1.0699D-03 347.80 * 1 2 S * 4.6926D-04 349.93 * 1 2 S * 8.9176D-04 352.06 * 1 2 S * 2.4898D-04 354.19 * 1+ + + + + + + + + * 7.7116D-04 356.32 * 1 2 S * 5.5280D-04 358.45 * 1 2 S * 4.9227D-04 360.58 * 1 2 S * 7.5962D-04 362.71 * 1 2 S * 1.4966D-03 364.84 * 1 2 S * 2.0099D-03 366.97 * 1 2 S * 7.4022D-04 369.10 * 1 2 S * 5.7107D-05 371.23 * 1 2 S * 1.1083D-03 373.36 * 1 2 S * 1.2217D-03 375.49 * +1 + + + 2 + S + + + + * 9.9988D-04 377.62 * 1 2 S * 6.3834D-04 379.75 * 1 2 S * 1.4184D-03 381.88 * 1 2 S * 9.7677D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 13 = 8.1754D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 300.940 0.000 0.000 1.736 0.000 26.510 71.753 0.000 303.070 0.000 0.000 1.708 0.000 26.011 72.281 0.000 305.200 0.000 0.000 1.666 0.000 25.767 72.566 0.000 307.330 0.000 0.000 1.623 0.000 25.400 72.976 0.000 309.460 0.000 0.000 1.594 0.000 25.376 73.030 0.000 311.590 0.000 0.000 1.597 0.000 25.527 72.876 0.000 313.720 0.000 0.000 1.650 0.000 25.712 72.638 0.000 315.850 0.000 0.000 1.736 0.000 26.225 72.039 0.000 317.980 0.000 0.000 1.849 0.000 27.003 71.147 0.000 320.110 0.000 0.000 1.952 0.000 27.689 70.358 0.000 322.240 0.000 0.000 2.003 0.000 28.094 69.903 0.000 324.370 0.000 0.000 2.013 0.000 28.108 69.878 0.000 326.500 0.000 0.000 1.996 0.000 28.030 69.974 0.000 328.630 0.000 0.000 1.979 0.000 27.975 70.046 0.000 330.760 0.000 0.000 2.013 0.000 28.181 69.806 0.000 332.890 0.000 0.000 2.091 0.000 28.615 69.294 0.000 335.020 0.000 0.000 2.176 0.000 29.110 68.713 0.000 337.150 0.000 0.000 2.239 0.000 29.396 68.364 0.000 339.280 0.000 0.000 2.246 0.000 29.564 68.190 0.000 341.410 0.000 0.000 2.182 0.000 29.176 68.641 0.000 343.540 0.000 0.000 2.089 0.000 28.492 69.419 0.000 345.670 0.000 0.000 1.957 0.000 27.637 70.406 0.000 347.800 0.000 0.000 1.815 0.000 26.688 71.497 0.000 349.930 0.000 0.000 1.654 0.000 25.733 72.612 0.000 352.060 0.000 0.000 1.495 0.000 24.657 73.847 0.000 354.190 0.000 0.000 1.345 0.000 23.541 75.114 0.000 356.320 0.000 0.000 1.196 0.000 22.561 76.243 0.000 358.450 0.000 0.000 1.066 0.000 21.709 77.225 0.000 360.580 0.000 0.000 0.963 0.000 20.954 78.083 0.000 362.710 0.000 0.000 0.892 0.000 20.460 78.647 0.000 364.840 0.000 0.000 0.856 0.000 20.157 78.987 0.000 366.970 0.000 0.000 0.852 0.000 20.070 79.077 0.000 369.100 0.000 0.000 0.874 0.000 20.271 78.854 0.000 371.230 0.000 0.000 0.913 0.000 20.577 78.509 0.000 373.360 0.000 0.000 0.955 0.000 21.026 78.019 0.000 375.490 0.000 0.000 0.996 0.000 21.405 77.598 0.000 377.620 0.000 0.000 1.029 0.000 21.839 77.132 0.000 379.750 0.000 0.000 1.060 0.000 22.201 76.739 0.000 381.880 0.000 0.000 1.107 0.000 22.575 76.318 0.000 1 COMPARISON SPECTRA NUMBER 14 RESIDUAL 300.94 *1 2S * 1.9683D-04 303.07 *1 2S *-3.0347D-04 305.20 *1 2S * 8.4253D-04 307.33 *1 2S * 1.5686D-04 309.46 *1 2S * 8.5238D-04 311.59 *1 + 2 + + + + + + + + * 3.8003D-04 313.72 *1 2 S * 8.4476D-05 315.85 *1 2S * 1.8721D-04 317.98 *1 2S * 6.2385D-04 320.11 *1 2 S * 1.3505D-05 322.24 *1 2 S * 7.1526D-05 324.37 *1 2 S * 7.5152D-04 326.50 * 1 2 S *-4.5033D-04 328.63 * 1 2 S *-3.9040D-04 330.76 * 1 2 S *-4.4215D-04 332.89 * 1 + + 2 S + + + + + + + *-9.3846D-05 335.02 * 1 2 S * 4.1799D-04 337.15 * 1 2 S *-6.0032D-04 339.28 * 1 2 S *-4.4899D-04 341.41 * 1 2 S *-2.5422D-05 343.54 * 1 2 S *-4.0073D-04 345.67 * 1 2 S * 4.0143D-04 347.80 * 1 2 S * 2.9715D-05 349.93 * 1 2 S * 4.8431D-04 352.06 * 1 2 S * 5.9183D-07 354.19 * 1 + + + 2+ S + + + + + * 1.3749D-04 356.32 * 1 2 S *-2.6280D-04 358.45 * 1 2 S *-2.0126D-04 360.58 * 1 2 S * 1.1664D-03 362.71 * 1 2 S * 1.1663D-03 364.84 * 1 2 S *-7.8537D-05 366.97 * 1 2 S * 3.8240D-04 369.10 * 1 2 S * 7.7339D-04 371.23 * 1 2 S * 6.4699D-04 373.36 * 1 2 S * 6.8417D-04 375.49 * 1 + + + + + 2 S + + + + * 2.0757D-04 377.62 * 1 2 S * 9.9846D-04 379.75 * 1 2 S * 6.1979D-04 381.88 * 1 2 S *-1.5687D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 14 = 5.4075D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 300.940 0.000 0.000 0.100 0.000 7.220 92.677 0.003 303.070 0.000 0.000 0.098 0.000 7.046 92.854 0.003 305.200 0.000 0.000 0.095 0.000 6.959 92.943 0.003 307.330 0.000 0.000 0.092 0.000 6.831 93.074 0.003 309.460 0.000 0.000 0.090 0.000 6.820 93.087 0.003 311.590 0.000 0.000 0.091 0.000 6.872 93.035 0.002 313.720 0.000 0.000 0.094 0.000 6.939 92.965 0.002 315.850 0.000 0.000 0.099 0.000 7.122 92.777 0.002 317.980 0.000 0.000 0.107 0.000 7.402 92.489 0.002 320.110 0.000 0.000 0.114 0.000 7.654 92.230 0.002 322.240 0.000 0.000 0.117 0.000 7.803 92.077 0.002 324.370 0.000 0.000 0.118 0.000 7.809 92.070 0.002 326.500 0.000 0.000 0.117 0.000 7.779 92.102 0.002 328.630 0.000 0.000 0.116 0.000 7.758 92.124 0.002 330.760 0.000 0.000 0.118 0.000 7.835 92.045 0.002 332.890 0.000 0.000 0.123 0.000 8.000 91.875 0.002 335.020 0.000 0.000 0.129 0.000 8.190 91.679 0.002 337.150 0.000 0.000 0.133 0.000 8.302 91.563 0.002 339.280 0.000 0.000 0.134 0.000 8.365 91.499 0.002 341.410 0.000 0.000 0.130 0.000 8.215 91.654 0.002 343.540 0.000 0.000 0.123 0.000 7.955 91.920 0.002 345.670 0.000 0.000 0.114 0.000 7.636 92.249 0.002 347.800 0.000 0.000 0.104 0.000 7.289 92.605 0.002 349.930 0.000 0.000 0.094 0.000 6.947 92.957 0.002 352.060 0.000 0.000 0.084 0.000 6.572 93.342 0.002 354.190 0.000 0.000 0.075 0.000 6.194 93.729 0.002 356.320 0.000 0.000 0.066 0.000 5.869 94.063 0.002 358.450 0.000 0.000 0.058 0.000 5.593 94.348 0.002 360.580 0.000 0.000 0.052 0.000 5.353 94.594 0.002 362.710 0.000 0.000 0.048 0.000 5.198 94.753 0.002 364.840 0.000 0.000 0.046 0.000 5.104 94.849 0.002 366.970 0.000 0.000 0.045 0.000 5.078 94.875 0.002 369.100 0.000 0.000 0.047 0.000 5.140 94.812 0.002 371.230 0.000 0.000 0.049 0.000 5.235 94.715 0.002 373.360 0.000 0.000 0.051 0.000 5.374 94.573 0.002 375.490 0.000 0.000 0.054 0.000 5.494 94.450 0.002 377.620 0.000 0.000 0.056 0.000 5.631 94.312 0.002 379.750 0.000 0.000 0.058 0.000 5.746 94.194 0.002 381.880 0.000 0.000 0.061 0.000 5.867 94.070 0.002 1 COMPARISON SPECTRA NUMBER 15 RESIDUAL 300.94 * 2S *-1.0679D-03 303.07 * S *-4.9328D-04 305.20 * 2S *-1.5423D-03 307.33 * S *-3.4940D-04 309.46 * *E *-1.2305D-03 311.59 * + 2+ + + + + + + + *-7.9493D-04 313.72 * 2S *-5.5977D-04 315.85 * 2S *-7.9534D-04 317.98 * *E *-1.0440D-03 320.11 * 2S *-1.0385D-03 322.24 * 2S *-7.1479D-04 324.37 * 2S *-1.6294D-03 326.50 * 2S *-3.9984D-04 328.63 * 2S *-1.0797D-03 330.76 * 2S *-4.6581D-04 332.89 * + + 2S + + + + + + + *-2.0261D-04 335.02 * 2S *-1.0498D-03 337.15 * 2S * 1.8456D-04 339.28 * *E *-4.7583D-04 341.41 * 2S *-6.7735D-04 343.54 * 2S *-1.9184D-04 345.67 * 2S * 9.5632D-05 347.80 * 2S *-7.3619D-04 349.93 * 2S *-1.1465D-03 352.06 * 2S *-5.3097D-06 354.19 * + + + +2S + + + + + *-1.1665D-03 356.32 *1 2S *-8.7399D-04 358.45 *1 2S *-7.0742D-04 360.58 *1 2S *-2.1330D-03 362.71 *1 2 S *-1.3627D-03 364.84 *1 2S *-5.2665D-04 366.97 *1 2S *-4.2503D-04 369.10 *1 2S *-3.6152D-04 371.23 *1 2S *-6.3452D-04 373.36 *1 2S *-1.2583D-03 375.49 *1 + + + + + 2S + + + + *-1.0466D-03 377.62 *1 2 S *-9.6528D-04 379.75 *1 2S *-4.9801D-04 381.88 *1 2 S * 7.1906D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 15 = 9.4306D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 300.940 0.000 0.000 0.014 0.000 2.744 97.235 0.008 303.070 0.000 0.000 0.013 0.000 2.675 97.304 0.008 305.200 0.000 0.000 0.013 0.000 2.640 97.339 0.008 307.330 0.000 0.000 0.013 0.000 2.589 97.391 0.008 309.460 0.000 0.000 0.012 0.000 2.585 97.395 0.007 311.590 0.000 0.000 0.012 0.000 2.605 97.375 0.007 313.720 0.000 0.000 0.013 0.000 2.632 97.348 0.007 315.850 0.000 0.000 0.014 0.000 2.705 97.275 0.007 317.980 0.000 0.000 0.015 0.000 2.817 97.162 0.007 320.110 0.000 0.000 0.016 0.000 2.918 97.060 0.007 322.240 0.000 0.000 0.016 0.000 2.978 96.999 0.007 324.370 0.000 0.000 0.016 0.000 2.980 96.997 0.007 326.500 0.000 0.000 0.016 0.000 2.968 97.009 0.006 328.630 0.000 0.000 0.016 0.000 2.960 97.019 0.006 330.760 0.000 0.000 0.016 0.000 2.991 96.987 0.005 332.890 0.000 0.000 0.017 0.000 3.057 96.920 0.005 335.020 0.000 0.000 0.018 0.000 3.134 96.843 0.005 337.150 0.000 0.000 0.019 0.000 3.179 96.797 0.005 339.280 0.000 0.000 0.019 0.000 3.205 96.771 0.005 341.410 0.000 0.000 0.018 0.000 3.144 96.833 0.005 343.540 0.000 0.000 0.017 0.000 3.039 96.938 0.005 345.670 0.000 0.000 0.016 0.000 2.910 97.068 0.005 347.800 0.000 0.000 0.014 0.000 2.772 97.209 0.005 349.930 0.000 0.000 0.013 0.000 2.635 97.347 0.005 352.060 0.000 0.000 0.012 0.000 2.487 97.496 0.005 354.190 0.000 0.000 0.010 0.000 2.338 97.647 0.005 356.320 0.000 0.000 0.009 0.000 2.210 97.776 0.006 358.450 0.000 0.000 0.008 0.000 2.102 97.885 0.006 360.580 0.000 0.000 0.007 0.000 2.008 97.979 0.005 362.710 0.000 0.000 0.006 0.000 1.948 98.040 0.005 364.840 0.000 0.000 0.006 0.000 1.912 98.077 0.005 366.970 0.000 0.000 0.006 0.000 1.902 98.087 0.005 369.100 0.000 0.000 0.006 0.000 1.926 98.063 0.005 371.230 0.000 0.000 0.007 0.000 1.962 98.026 0.005 373.360 0.000 0.000 0.007 0.000 2.017 97.971 0.005 375.490 0.000 0.000 0.007 0.000 2.063 97.924 0.005 377.620 0.000 0.000 0.008 0.000 2.117 97.871 0.005 379.750 0.000 0.000 0.008 0.000 2.162 97.825 0.005 381.880 0.000 0.000 0.008 0.000 2.209 97.778 0.005 1 COMPARISON SPECTRA NUMBER 16 RESIDUAL 300.94 * 3 2 S * 9.6731D-04 303.07 * 3 2 S * 7.9532D-04 305.20 * 3 2 S *-5.1440D-04 307.33 * 3 2 S *-5.6031D-04 309.46 * 3 2 S *-2.2520D-04 311.59 * 3 + 2 + + + + + + + + * 2.7440D-05 313.72 * 3 2 S *-3.2229D-04 315.85 * 3 2 S *-7.5696D-04 317.98 * 3 2 S * 5.0587D-04 320.11 * 3 2 S * 1.2036D-03 322.24 * 3 2 S * 1.3325D-03 324.37 * 3 2 S * 7.2897D-04 326.50 * 3 2 S * 1.2457D-03 328.63 * 3 2 S * 1.3964D-03 330.76 * 3 2 S * 1.7898D-03 332.89 * 3 + + 2 S + + + + + + + * 7.8801D-04 335.02 * 3 2 S * 3.0916D-04 337.15 * 3 2 S * 7.5106D-04 339.28 * 3 2 ET * 1.1618D-03 341.41 * 3 2 S * 1.4203D-03 343.54 * 3 2 S * 2.2139D-05 345.67 * 3 2 S * 3.6673D-04 347.80 * 3 2 S * 1.6864D-03 349.93 * 3 2 S * 4.8883D-05 352.06 * 3 2 S *-4.0519D-04 354.19 * 3 + + + 2 +S + + + + + * 6.2834D-04 356.32 * 3 2 S * 1.3951D-03 358.45 * 3 2 S * 3.3725D-04 360.58 * 3 2 S * 1.2728D-03 362.71 * 3 2 S *-3.6999D-04 364.84 * 3 2 S *-1.4951D-04 366.97 * 3 2 S *-3.1498D-04 369.10 * 3 2 S *-9.6929D-04 371.23 * 3 2 S *-8.0849D-04 373.36 * 3 2 S * 7.9902D-04 375.49 * 3 + + + + 2 + S + + + + * 8.5470D-04 377.62 * 3 2 S *-2.5241D-04 379.75 * 3 2 S *-1.3095D-03 381.88 * 3 2 S *-1.4644D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 16 = 9.5166D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 300.940 0.000 0.000 0.000 0.000 0.001 78.817 21.182 303.070 0.000 0.000 0.000 0.000 0.001 78.393 21.606 305.200 0.000 0.000 0.000 0.000 0.001 78.129 21.871 307.330 0.000 0.000 0.000 0.000 0.001 78.819 21.180 309.460 0.000 0.000 0.000 0.000 0.001 79.395 20.605 311.590 0.000 0.000 0.000 0.000 0.001 80.144 19.856 313.720 0.000 0.000 0.000 0.000 0.001 80.875 19.125 315.850 0.000 0.000 0.000 0.000 0.001 81.106 18.894 317.980 0.000 0.000 0.000 0.000 0.001 80.770 19.229 320.110 0.000 0.000 0.000 0.000 0.001 80.721 19.279 322.240 0.000 0.000 0.000 0.000 0.001 80.751 19.248 324.370 0.000 0.000 0.000 0.000 0.001 81.114 18.885 326.500 0.000 0.000 0.000 0.000 0.001 81.987 18.013 328.630 0.000 0.000 0.000 0.000 0.001 83.013 16.986 330.760 0.000 0.000 0.000 0.000 0.001 83.811 16.188 332.890 0.000 0.000 0.000 0.000 0.001 84.026 15.973 335.020 0.000 0.000 0.000 0.000 0.001 84.166 15.833 337.150 0.000 0.000 0.000 0.000 0.001 84.030 15.969 339.280 0.000 0.000 0.000 0.000 0.001 83.767 16.233 341.410 0.000 0.000 0.000 0.000 0.001 83.932 16.067 343.540 0.000 0.000 0.000 0.000 0.001 83.886 16.113 345.670 0.000 0.000 0.000 0.000 0.001 83.960 16.039 347.800 0.000 0.000 0.000 0.000 0.001 84.070 15.929 349.930 0.000 0.000 0.000 0.000 0.001 84.100 15.899 352.060 0.000 0.000 0.000 0.000 0.001 83.925 16.075 354.190 0.000 0.000 0.000 0.000 0.001 83.789 16.210 356.320 0.000 0.000 0.000 0.000 0.001 83.716 16.283 358.450 0.000 0.000 0.000 0.000 0.001 83.685 16.315 360.580 0.000 0.000 0.000 0.000 0.001 84.086 15.913 362.710 0.000 0.000 0.000 0.000 0.000 84.640 15.359 364.840 0.000 0.000 0.000 0.000 0.000 85.248 14.751 366.970 0.000 0.000 0.000 0.000 0.000 85.475 14.525 369.100 0.000 0.000 0.000 0.000 0.000 85.324 14.675 371.230 0.000 0.000 0.000 0.000 0.000 85.079 14.921 373.360 0.000 0.000 0.000 0.000 0.001 84.573 15.427 375.490 0.000 0.000 0.000 0.000 0.001 84.445 15.555 377.620 0.000 0.000 0.000 0.000 0.001 84.553 15.446 379.750 0.000 0.000 0.000 0.000 0.001 84.988 15.012 381.880 0.000 0.000 0.000 0.000 0.001 85.822 14.178 1 COMPARISON SPECTRA NUMBER 17 RESIDUAL 300.94 * 3 2 S *-6.8271D-04 303.07 * 3 2 S *-5.6137D-04 305.20 * 3 2 S * 3.6347D-04 307.33 * 3 2 S * 3.9566D-04 309.46 * 3 2 S * 1.5922D-04 311.59 * 3 + 2 + + + + + + + + *-1.9216D-05 313.72 * 3 2 S * 2.2767D-04 315.85 * 3 2 S * 5.3460D-04 317.98 * 3 2 S *-3.5696D-04 320.11 * 3 2 S *-8.4955D-04 322.24 * 3 2 S *-9.4061D-04 324.37 * 3 2 S *-5.1435D-04 326.50 * 3 2 S *-8.7940D-04 328.63 * 3 2 S *-9.8561D-04 330.76 * 3 2 S *-1.2635D-03 332.89 * 3 + +2 S + + + + + + + *-5.5629D-04 335.02 * 3 2 S *-2.1806D-04 337.15 * 3 2 S *-5.3026D-04 339.28 * 3 2 S *-8.2014D-04 341.41 * 3 2 S *-1.0026D-03 343.54 * 3 2 S *-1.5560D-05 345.67 * 3 2 S *-2.5896D-04 347.80 * 3 2 S *-1.1905D-03 349.93 * 3 2 S *-3.4286D-05 352.06 * 3 2 S * 2.8608D-04 354.19 * 3+ + +2 + + + + + + *-4.4336D-04 356.32 * 3 2 S *-9.8475D-04 358.45 * 3 2 S *-2.3793D-04 360.58 * 3 2 S *-8.9819D-04 362.71 * 3 2 S * 2.6144D-04 364.84 * 3 2 S * 1.0567D-04 366.97 * 3 2 S * 2.2245D-04 369.10 * 3 2 S * 6.8436D-04 371.23 * 3 2 S * 5.7091D-04 373.36 * 3 2 S *-5.6389D-04 375.49 * + 3 + + + 2 + S + + + + *-6.0321D-04 377.62 * 3 2 S * 1.7835D-04 379.75 * 3 2 S * 9.2463D-04 381.88 * 3 2 S * 1.0337D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 17 = 6.7178D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 3 300.940 0.000 0.000 0.000 0.000 0.000 70.418 29.582 303.070 0.000 0.000 0.000 0.000 0.000 69.890 30.110 305.200 0.000 0.000 0.000 0.000 0.000 69.562 30.438 307.330 0.000 0.000 0.000 0.000 0.000 70.420 29.580 309.460 0.000 0.000 0.000 0.000 0.000 71.140 28.860 311.590 0.000 0.000 0.000 0.000 0.000 72.084 27.916 313.720 0.000 0.000 0.000 0.000 0.000 73.011 26.988 315.850 0.000 0.000 0.000 0.000 0.000 73.306 26.693 317.980 0.000 0.000 0.000 0.000 0.000 72.878 27.121 320.110 0.000 0.000 0.000 0.000 0.000 72.815 27.184 322.240 0.000 0.000 0.000 0.000 0.000 72.855 27.145 324.370 0.000 0.000 0.000 0.000 0.000 73.317 26.683 326.500 0.000 0.000 0.000 0.000 0.000 74.436 25.563 328.630 0.000 0.000 0.000 0.000 0.000 75.766 24.234 330.760 0.000 0.000 0.000 0.000 0.000 76.809 23.191 332.890 0.000 0.000 0.000 0.000 0.000 77.092 22.908 335.020 0.000 0.000 0.000 0.000 0.000 77.276 22.723 337.150 0.000 0.000 0.000 0.000 0.000 77.097 22.903 339.280 0.000 0.000 0.000 0.000 0.000 76.751 23.249 341.410 0.000 0.000 0.000 0.000 0.000 76.968 23.032 343.540 0.000 0.000 0.000 0.000 0.000 76.907 23.092 345.670 0.000 0.000 0.000 0.000 0.000 77.005 22.995 347.800 0.000 0.000 0.000 0.000 0.000 77.149 22.850 349.930 0.000 0.000 0.000 0.000 0.000 77.189 22.810 352.060 0.000 0.000 0.000 0.000 0.000 76.958 23.042 354.190 0.000 0.000 0.000 0.000 0.000 76.780 23.219 356.320 0.000 0.000 0.000 0.000 0.000 76.685 23.315 358.450 0.000 0.000 0.000 0.000 0.000 76.643 23.356 360.580 0.000 0.000 0.000 0.000 0.000 77.171 22.829 362.710 0.000 0.000 0.000 0.000 0.000 77.903 22.097 364.840 0.000 0.000 0.000 0.000 0.000 78.710 21.290 366.970 0.000 0.000 0.000 0.000 0.000 79.012 20.988 369.100 0.000 0.000 0.000 0.000 0.000 78.811 21.189 371.230 0.000 0.000 0.000 0.000 0.000 78.484 21.516 373.360 0.000 0.000 0.000 0.000 0.000 77.813 22.187 375.490 0.000 0.000 0.000 0.000 0.000 77.644 22.356 377.620 0.000 0.000 0.000 0.000 0.000 77.787 22.213 379.750 0.000 0.000 0.000 0.000 0.000 78.363 21.637 381.880 0.000 0.000 0.000 0.000 0.000 79.476 20.524