SS QQQQ U U AAA DDDD S S Q Q U U A A D D S Q Q U U A A D D SS Q Q U U AAAAA D D S Q Q U U A A D D S Q Q U U A A D D S S Q Q Q U U A A D D SS QQQQ UUU A A DDDD Q Titrace Tomáš Syrový METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* ABSENT ABSENT ant ABSENT H ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 ant(1)H(1).................... 10.5000 VARY VARY 2 ant(1)H(2).................... 17.4000 VARY VARY NUMBER OF METALS = 0 NUMBER OF LIGANDS = 1 NUMBER OF COMPLEXES = 2 NUMBER OF CONSTANT TO BE VARIED = 2 NUMBER OF SETS OF MOLAR ABSORPTIVITIES TO BE FOUND = 3 THE FOLLOWING#MOL. ABS. OF THE COMPONENT(S) WILL BE VARIED. I.E... ant 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 220.0 TO 310.0 AT 2.4 INTERVALS ABSORBANCE MATRIX FOR 11 SOLUTIONS AND 38 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 1 0.3535 0.3171 0.3069 0.3137 0.3308 0.3550 0.3844 0.4141 0.4420 0.4608 0.4668 0.4575 0.4307 0.3893 0.3376 0.2801 0.2255 0.1797 0.1415 0.1136 0.0913 0.0782 0.0673 0.0615 0.0593 0.0596 0.0613 0.0631 0.0664 0.0690 0.0698 0.0705 0.0685 0.0649 0.0587 0.0523 0.0424 0.0326 2 0.3538 0.3187 0.3104 0.3181 0.3366 0.3615 0.3921 0.4225 0.4505 0.4682 0.4718 0.4599 0.4297 0.3846 0.3308 0.2713 0.2177 0.1723 0.1363 0.1103 0.0899 0.0775 0.0672 0.0613 0.0602 0.0602 0.0618 0.0643 0.0670 0.0694 0.0701 0.0703 0.0679 0.0636 0.0574 0.0506 0.0401 0.0308 3 0.3586 0.3239 0.3172 0.3266 0.3458 0.3719 0.4042 0.4353 0.4629 0.4796 0.4811 0.4663 0.4324 0.3843 0.3262 0.2657 0.2112 0.1655 0.1302 0.1056 0.0860 0.0754 0.0656 0.0610 0.0599 0.0605 0.0623 0.0646 0.0677 0.0698 0.0712 0.0707 0.0687 0.0641 0.0572 0.0503 0.0395 0.0301 4 0.3633 0.3301 0.3240 0.3340 0.3548 0.3826 0.4159 0.4468 0.4752 0.4919 0.4920 0.4743 0.4377 0.3863 0.3258 0.2632 0.2073 0.1614 0.1280 0.1037 0.0855 0.0751 0.0662 0.0619 0.0615 0.0622 0.0639 0.0665 0.0692 0.0720 0.0722 0.0724 0.0695 0.0648 0.0582 0.0499 0.0397 0.0292 5 0.3680 0.3350 0.3291 0.3395 0.3606 0.3893 0.4230 0.4552 0.4842 0.5004 0.4999 0.4815 0.4430 0.3901 0.3281 0.2635 0.2071 0.1618 0.1274 0.1031 0.0852 0.0754 0.0667 0.0625 0.0621 0.0629 0.0649 0.0676 0.0699 0.0730 0.0733 0.0729 0.0701 0.0654 0.0584 0.0506 0.0395 0.0291 6 0.3792 0.3454 0.3403 0.3521 0.3743 0.4045 0.4401 0.4737 0.5026 0.5191 0.5175 0.4969 0.4551 0.3987 0.3332 0.2657 0.2079 0.1618 0.1274 0.1035 0.0863 0.0760 0.0680 0.0646 0.0634 0.0650 0.0670 0.0698 0.0724 0.0754 0.0756 0.0753 0.0720 0.0667 0.0593 0.0511 0.0396 0.0285 7 0.3854 0.3517 0.3466 0.3582 0.3809 0.4118 0.4476 0.4823 0.5124 0.5286 0.5268 0.5056 0.4630 0.4046 0.3387 0.2706 0.2113 0.1641 0.1292 0.1052 0.0877 0.0783 0.0690 0.0655 0.0652 0.0661 0.0681 0.0711 0.0738 0.0765 0.0768 0.0761 0.0735 0.0679 0.0599 0.0516 0.0402 0.0291 8 0.3905 0.3560 0.3509 0.3629 0.3861 0.4176 0.4546 0.4892 0.5198 0.5368 0.5349 0.5128 0.4695 0.4110 0.3430 0.2730 0.2136 0.1650 0.1300 0.1061 0.0881 0.0780 0.0696 0.0660 0.0651 0.0667 0.0691 0.0717 0.0746 0.0773 0.0782 0.0769 0.0742 0.0686 0.0608 0.0523 0.0405 0.0291 9 0.3950 0.3603 0.3550 0.3673 0.3909 0.4225 0.4602 0.4958 0.5269 0.5438 0.5418 0.5204 0.4763 0.4164 0.3478 0.2775 0.2161 0.1676 0.1323 0.1074 0.0891 0.0793 0.0708 0.0667 0.0662 0.0675 0.0700 0.0722 0.0756 0.0782 0.0786 0.0780 0.0749 0.0693 0.0613 0.0528 0.0408 0.0291 10 0.4002 0.3654 0.3603 0.3719 0.3964 0.4284 0.4665 0.5025 0.5337 0.5510 0.5492 0.5265 0.4817 0.4216 0.3518 0.2804 0.2181 0.1699 0.1337 0.1083 0.0904 0.0803 0.0714 0.0678 0.0672 0.0681 0.0708 0.0735 0.0765 0.0794 0.0798 0.0791 0.0760 0.0704 0.0627 0.0542 0.0425 0.0309 11 0.4047 0.3682 0.3630 0.3755 0.4000 0.4317 0.4709 0.5074 0.5390 0.5562 0.5544 0.5319 0.4873 0.4261 0.3559 0.2844 0.2216 0.1726 0.1363 0.1110 0.0926 0.0826 0.0738 0.0705 0.0697 0.0713 0.0736 0.0762 0.0791 0.0821 0.0827 0.0819 0.0789 0.0730 0.0650 0.0563 0.0445 0.0328 TRACE= 2.956616 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 38 COLUMNS AND 11 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 2.955550 2.955550 0.001066 37 0.005368 2 0.001058 2.956608 0.000008 36 0.000472 3 0.000005 2.956613 0.000003 35 0.000295 4 0.000001 2.956614 0.000002 34 0.000231 5 0.000001 2.956615 0.000001 33 0.000175 6 0.000000 2.956615 0.000001 32 0.000156 7 0.000000 2.956615 0.000001 31 0.000133 8 0.000000 2.956615 0.000000 30 0.000121 9 0.000000 2.956615 0.000000 29 0.000110 10 0.000000 2.956615 0.000000 28 0.000106 11 0.000000 2.956615 0.000000 27 0.000103 12 0.000000 2.956615 0.000000 26 0.000101 13 0.000000 2.956615 0.000000 25 0.000099 14 0.000000 2.956615 0.000000 24 0.000097 15 0.000000 2.956615 0.000000 23 0.000096 16 0.000000 2.956615 0.000000 22 0.000094 17 0.000000 2.956615 0.000000 21 0.000092 18 0.000000 2.956615 0.000000 20 0.000090 19 0.000000 2.956615 0.000000 19 0.000089 20 0.000000 2.956615 0.000000 18 0.000087 21 0.000000 2.956615 0.000000 17 0.000085 22 0.000000 2.956615 0.000000 16 0.000084 23 0.000000 2.956615 0.000000 15 0.000082 24 0.000000 2.956615 0.000000 14 0.000080 25 0.000000 2.956615 0.000000 13 0.000077 26 0.000000 2.956615 0.000000 12 0.000074 27 0.000000 2.956615 0.000000 11 0.000072 28 0.000000 2.956615 0.000000 10 0.000071 29 0.000000 2.956615 0.000000 9 0.000069 30 0.000000 2.956615 0.000000 8 0.000067 31 0.000000 2.956615 0.000000 7 0.000064 32 0.000000 2.956615 0.000000 6 0.000061 33 0.000000 2.956615 0.000000 5 0.000057 34 0.000000 2.956615 0.000000 4 0.000051 35 0.000000 2.956615 0.000000 3 0.000050 36 0.000000 2.956615 0.000000 2 0.000048 37 0.000000 2.956615 0.000000 1 0.000047 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 2 21 -0.001 7 14 0.001 TRACE= 2.956668 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 38 COLUMNS AND 11 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 2.955604 2.955604 0.001064 37 0.005363 2 0.001056 2.956660 0.000008 36 0.000466 3 0.000005 2.956665 0.000003 35 0.000285 4 0.000001 2.956666 0.000002 34 0.000218 5 0.000001 2.956667 0.000001 33 0.000170 6 0.000000 2.956667 0.000001 32 0.000150 7 0.000000 2.956667 0.000001 31 0.000131 8 0.000000 2.956667 0.000000 30 0.000116 9 0.000000 2.956667 0.000000 29 0.000113 10 0.000000 2.956667 0.000000 28 0.000111 11 0.000000 2.956667 0.000000 27 0.000108 12 0.000000 2.956667 0.000000 26 0.000105 13 0.000000 2.956667 0.000000 25 0.000103 14 0.000000 2.956667 0.000000 24 0.000101 15 0.000000 2.956667 0.000000 23 0.000098 16 0.000000 2.956667 0.000000 22 0.000096 17 0.000000 2.956667 0.000000 21 0.000093 18 0.000000 2.956667 0.000000 20 0.000090 19 0.000000 2.956667 0.000000 19 0.000087 20 0.000000 2.956667 0.000000 18 0.000086 21 0.000000 2.956667 0.000000 17 0.000084 22 0.000000 2.956667 0.000000 16 0.000083 23 0.000000 2.956667 0.000000 15 0.000081 24 0.000000 2.956667 0.000000 14 0.000080 25 0.000000 2.956667 0.000000 13 0.000079 26 0.000000 2.956667 0.000000 12 0.000077 27 0.000000 2.956667 0.000000 11 0.000076 28 0.000000 2.956667 0.000000 10 0.000075 29 0.000000 2.956667 0.000000 9 0.000073 30 0.000000 2.956667 0.000000 8 0.000072 31 0.000000 2.956667 0.000000 7 0.000071 32 0.000000 2.956667 0.000000 6 0.000070 33 0.000000 2.956667 0.000000 5 0.000068 34 0.000000 2.956667 0.000000 4 0.000067 35 0.000000 2.956667 0.000000 3 0.000065 36 0.000000 2.956667 0.000000 2 0.000061 37 0.000000 2.956667 0.000000 1 0.000056 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 4.5020D-05 0.0000D-01 9.859 1.000 0.00 0.00 0.00 0.00 0.00********** 2 0.0000D-01 0.0000D-01 4.5020D-05 0.0000D-01 9.666 1.000 0.00 0.00 0.00 0.00 0.00********** 3 0.0000D-01 0.0000D-01 4.5010D-05 0.0000D-01 9.405 1.000 0.00 0.00 0.00 0.00 0.00********** 4 0.0000D-01 0.0000D-01 4.5010D-05 0.0000D-01 9.091 1.000 0.00 0.00 0.00 0.00 0.00********** 5 0.0000D-01 0.0000D-01 4.5010D-05 0.0000D-01 8.922 1.000 0.00 0.00 0.00 0.00 0.00********** 6 0.0000D-01 0.0000D-01 4.5010D-05 0.0000D-01 8.242 1.000 0.00 0.00 0.00 0.00 0.00********** 7 0.0000D-01 0.0000D-01 4.5010D-05 0.0000D-01 7.955 1.000 0.00 0.00 0.00 0.00 0.00********** 8 0.0000D-01 0.0000D-01 4.5000D-05 0.0000D-01 7.576 1.000 0.00 0.00 0.00 0.00 0.00********** 9 0.0000D-01 0.0000D-01 4.5000D-05 0.0000D-01 7.342 1.000 0.00 0.00 0.00 0.00 0.00********** 10 0.0000D-01 0.0000D-01 4.5000D-05 0.0000D-01 7.138 1.000 0.00 0.00 0.00 0.00 0.00********** 11 0.0000D-01 0.0000D-01 4.5000D-05 0.0000D-01 6.960 1.000 0.00 0.00 0.00 0.00 0.00********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.296508D-02 -0.235158D-02 CC = -0.235158D-02 0.208463D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.287485D-02 DE = 0.745953D-03 CK= 0.197995D-02 DE = -0.827403D-03 BC(INVERT) = 0.320143D+04 0.361141D+04 BC(INVERT) = 0.361141D+04 0.455358D+04 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 1 X(I)=-2.053E+00 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)=-1.366E+00 CORRELATION MATRIX 0.100000D+01 0.945861D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 3.7421D-03 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 3.1169D-03 1 10.0000 0.1764 SHIFT= -0.5000 2 16.9000 0.2103 SHIFT= -0.5000 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.474560D-02 -0.233862D-02 CC = -0.233862D-02 0.171644D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.316209D-02 DE = 0.633939D-03 CK= 0.150187D-02 DE = -0.819358D-03 BC(INVERT) = 0.641331D+03 0.873804D+03 BC(INVERT) = 0.873804D+03 0.177315D+04 OVERSHIFT, VARIABLE CONSTANT NO. 1 X(I)=-7.156E-01 CORRELATION MATRIX 0.100000D+01 0.819409D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.9938D-03 1 9.6422 0.0505 SHIFT= -0.3578 2 16.8000 0.0840 SHIFT= -0.1000 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.797658D-02 -0.335399D-02 CC = -0.335399D-02 0.214814D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.208641D-02 DE = 0.731591D-03 CK= 0.931973D-03 DE = -0.101552D-02 BC(INVERT) = 0.364983D+03 0.569864D+03 BC(INVERT) = 0.569864D+03 0.135527D+04 CORRELATION MATRIX 0.100000D+01 0.810255D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.4148D-03 1 9.4118 0.0270 SHIFT= -0.2304 2 16.8741 0.0521 SHIFT= 0.0741 3 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.944170D-02 -0.404922D-02 CC = -0.404922D-02 0.246333D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.324481D-04 DE = 0.759673D-03 CK= 0.113079D-03 DE = -0.111173D-02 BC(INVERT) = 0.358991D+03 0.590109D+03 BC(INVERT) = 0.590109D+03 0.137598D+04 CORRELATION MATRIX 0.100000D+01 0.839625D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.3906D-03 1 9.4669 0.0263 SHIFT= 0.0551 2 17.0105 0.0516 SHIFT= 0.1364 4 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.931042D-02 -0.448090D-02 CC = -0.448090D-02 0.287243D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.230479D-04 DE = 0.769124D-03 CK= 0.627562D-04 DE = -0.111832D-02 BC(INVERT) = 0.430969D+03 0.672298D+03 BC(INVERT) = 0.672298D+03 0.139690D+04 CORRELATION MATRIX 0.100000D+01 0.866475D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.3840D-03 1 9.4991 0.0287 SHIFT= 0.0323 2 17.0827 0.0517 SHIFT= 0.0722 5 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.923638D-02 -0.470904D-02 CC = -0.470904D-02 0.310412D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.234384D-04 DE = 0.773027D-03 CK= 0.380686D-04 DE = -0.111790D-02 BC(INVERT) = 0.477866D+03 0.724937D+03 BC(INVERT) = 0.724937D+03 0.142190D+04 CORRELATION MATRIX 0.100000D+01 0.879452D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.3822D-03 1 9.5155 0.0302 SHIFT= 0.0164 2 17.1198 0.0521 SHIFT= 0.0371 6 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.919998D-02 -0.482616D-02 CC = -0.482616D-02 0.322674D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.158504D-04 DE = 0.774481D-03 CK= 0.217087D-04 DE = -0.111667D-02 BC(INVERT) = 0.504639D+03 0.754776D+03 BC(INVERT) = 0.754776D+03 0.143881D+04 CORRELATION MATRIX 0.100000D+01 0.885780D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.3818D-03 1 9.5239 0.0310 SHIFT= 0.0084 2 17.1391 0.0524 SHIFT= 0.0193 7 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.918175D-02 -0.488681D-02 CC = -0.488681D-02 0.329119D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.927660D-05 DE = 0.775056D-03 CK= 0.118901D-04 DE = -0.111576D-02 BC(INVERT) = 0.519280D+03 0.771036D+03 BC(INVERT) = 0.771036D+03 0.144869D+04 CORRELATION MATRIX 0.100000D+01 0.888968D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.3817D-03 1 9.5283 0.0315 SHIFT= 0.0044 2 17.1492 0.0526 SHIFT= 0.0101 8 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.917240D-02 -0.491847D-02 CC = -0.491847D-02 0.332509D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.513159D-05 DE = 0.775307D-03 CK= 0.638452D-05 DE = -0.111521D-02 BC(INVERT) = 0.527145D+03 0.779752D+03 BC(INVERT) = 0.779752D+03 0.145415D+04 CORRELATION MATRIX 0.100000D+01 0.890608D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.3816D-03 1 9.5305 0.0317 SHIFT= 0.0023 2 17.1545 0.0527 SHIFT= 0.0053 9 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.916755D-02 -0.493506D-02 CC = -0.493506D-02 0.334293D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.276820D-05 DE = 0.775425D-03 CK= 0.339466D-05 DE = -0.111490D-02 BC(INVERT) = 0.531328D+03 0.784383D+03 BC(INVERT) = 0.784383D+03 0.145710D+04 CORRELATION MATRIX 0.100000D+01 0.891461D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.3816D-03 1 9.5317 0.0318 SHIFT= 0.0012 2 17.1572 0.0527 SHIFT= 0.0028 10 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.916502D-02 -0.494378D-02 CC = -0.494378D-02 0.335232D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.147522D-05 DE = 0.775484D-03 CK= 0.179589D-05 DE = -0.111473D-02 BC(INVERT) = 0.533543D+03 0.786833D+03 BC(INVERT) = 0.786833D+03 0.145867D+04 CORRELATION MATRIX 0.100000D+01 0.891907D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.3816D-03 1 9.5324 0.0319 SHIFT= 0.0006 2 17.1587 0.0528 SHIFT= 0.0015 11 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 11 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 11 SOLUTIONS AND 38 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 1 0.3535 0.3171 0.3069 0.3137 0.3308 0.3550 0.3844 0.4141 0.4420 0.4608 0.4668 0.4575 0.4307 0.3893 0.3376 0.2801 0.2255 0.1797 0.1415 0.1136 0.0913 0.0782 0.0673 0.0615 0.0593 0.0596 0.0613 0.0631 0.0664 0.0690 0.0698 0.0705 0.0685 0.0649 0.0587 0.0523 0.0424 0.0326 2 0.3538 0.3187 0.3104 0.3181 0.3366 0.3615 0.3921 0.4225 0.4505 0.4682 0.4718 0.4599 0.4297 0.3846 0.3308 0.2713 0.2177 0.1723 0.1363 0.1103 0.0889 0.0775 0.0672 0.0613 0.0602 0.0602 0.0618 0.0643 0.0670 0.0694 0.0701 0.0703 0.0679 0.0636 0.0574 0.0506 0.0401 0.0308 3 0.3586 0.3239 0.3172 0.3266 0.3458 0.3719 0.4042 0.4353 0.4629 0.4796 0.4811 0.4663 0.4324 0.3843 0.3262 0.2657 0.2112 0.1655 0.1302 0.1056 0.0860 0.0754 0.0656 0.0610 0.0599 0.0605 0.0623 0.0646 0.0677 0.0698 0.0712 0.0707 0.0687 0.0641 0.0572 0.0503 0.0395 0.0301 4 0.3633 0.3301 0.3240 0.3340 0.3548 0.3826 0.4159 0.4468 0.4752 0.4919 0.4920 0.4743 0.4377 0.3863 0.3258 0.2632 0.2073 0.1614 0.1280 0.1037 0.0855 0.0751 0.0662 0.0619 0.0615 0.0622 0.0639 0.0665 0.0692 0.0720 0.0722 0.0724 0.0695 0.0648 0.0582 0.0499 0.0397 0.0292 5 0.3680 0.3350 0.3291 0.3395 0.3606 0.3893 0.4230 0.4552 0.4842 0.5004 0.4999 0.4815 0.4430 0.3901 0.3281 0.2635 0.2071 0.1618 0.1274 0.1031 0.0852 0.0754 0.0667 0.0625 0.0621 0.0629 0.0649 0.0676 0.0699 0.0730 0.0733 0.0729 0.0701 0.0654 0.0584 0.0506 0.0395 0.0291 6 0.3792 0.3454 0.3403 0.3521 0.3743 0.4045 0.4401 0.4737 0.5026 0.5191 0.5175 0.4969 0.4551 0.3987 0.3332 0.2657 0.2079 0.1618 0.1274 0.1035 0.0863 0.0760 0.0680 0.0646 0.0634 0.0650 0.0670 0.0698 0.0724 0.0754 0.0756 0.0753 0.0720 0.0667 0.0593 0.0511 0.0396 0.0285 7 0.3854 0.3517 0.3466 0.3582 0.3809 0.4118 0.4476 0.4823 0.5124 0.5286 0.5268 0.5056 0.4630 0.4055 0.3387 0.2706 0.2113 0.1641 0.1292 0.1052 0.0877 0.0783 0.0690 0.0655 0.0652 0.0661 0.0681 0.0711 0.0738 0.0765 0.0768 0.0761 0.0735 0.0679 0.0599 0.0516 0.0402 0.0291 8 0.3905 0.3560 0.3509 0.3629 0.3861 0.4176 0.4546 0.4892 0.5198 0.5368 0.5349 0.5128 0.4695 0.4110 0.3430 0.2730 0.2136 0.1650 0.1300 0.1061 0.0881 0.0780 0.0696 0.0660 0.0651 0.0667 0.0691 0.0717 0.0746 0.0773 0.0782 0.0769 0.0742 0.0686 0.0608 0.0523 0.0405 0.0291 9 0.3950 0.3603 0.3550 0.3673 0.3909 0.4225 0.4602 0.4958 0.5269 0.5438 0.5418 0.5204 0.4763 0.4164 0.3478 0.2775 0.2161 0.1676 0.1323 0.1074 0.0891 0.0793 0.0708 0.0667 0.0662 0.0675 0.0700 0.0722 0.0756 0.0782 0.0786 0.0780 0.0749 0.0693 0.0613 0.0528 0.0408 0.0291 10 0.4002 0.3654 0.3603 0.3719 0.3964 0.4284 0.4665 0.5025 0.5337 0.5510 0.5492 0.5265 0.4817 0.4216 0.3518 0.2804 0.2181 0.1699 0.1337 0.1083 0.0904 0.0803 0.0714 0.0678 0.0672 0.0681 0.0708 0.0735 0.0765 0.0794 0.0798 0.0791 0.0760 0.0704 0.0627 0.0542 0.0425 0.0309 11 0.4047 0.3682 0.3630 0.3755 0.4000 0.4317 0.4709 0.5074 0.5390 0.5562 0.5544 0.5319 0.4873 0.4261 0.3559 0.2844 0.2216 0.1726 0.1363 0.1110 0.0926 0.0826 0.0738 0.0705 0.0697 0.0713 0.0736 0.0762 0.0791 0.0821 0.0827 0.0819 0.0789 0.0730 0.0650 0.0563 0.0445 0.0328 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 11 SOLUTIONS AND 38 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 1 -0.0019 -0.0015 -0.0007 -0.0005 -0.0002 -0.0004 0.0001 0.0001 -0.0001 -0.0006 -0.0014 -0.0021 -0.0028 -0.0037 -0.0040 -0.0041 -0.0034 -0.0032 -0.0022 -0.0014 -0.0012 -0.0004 -0.0003 -0.0005 0.0001 -0.0001 -0.0002 0.0000 -0.0002 -0.0003 -0.0002 -0.0004 -0.0005 -0.0007 -0.0007 -0.0007 -0.0009 -0.0004 2 0.0011 0.0007 0.0004 0.0005 0.0002 0.0002 0.0002 0.0000 -0.0001 0.0001 0.0004 0.0007 0.0010 0.0016 0.0013 0.0019 0.0011 0.0009 0.0004 0.0000 0.0001 -0.0003 -0.0004 0.0000 -0.0003 -0.0001 0.0000 -0.0003 0.0000 0.0000 0.0002 0.0003 0.0005 0.0007 0.0006 0.0006 0.0009 0.0006 3 0.0009 0.0011 0.0003 -0.0003 -0.0002 0.0000 -0.0005 -0.0006 -0.0001 0.0004 0.0011 0.0016 0.0024 0.0029 0.0038 0.0033 0.0029 0.0030 0.0026 0.0018 0.0015 0.0010 0.0010 0.0007 0.0007 0.0006 0.0005 0.0006 0.0003 0.0008 0.0000 0.0006 0.0002 0.0004 0.0007 0.0003 0.0007 0.0002 4 0.0017 0.0013 0.0011 0.0012 0.0008 0.0009 0.0007 0.0015 0.0015 0.0015 0.0017 0.0022 0.0021 0.0023 0.0023 0.0017 0.0019 0.0020 0.0009 0.0008 0.0005 0.0005 0.0002 0.0002 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 -0.0002 0.0001 0.0000 -0.0003 0.0003 -0.0003 -0.0001 5 -0.0003 -0.0006 -0.0005 -0.0003 -0.0005 -0.0006 -0.0006 -0.0007 -0.0011 -0.0009 -0.0009 -0.0008 -0.0006 -0.0005 -0.0005 -0.0001 0.0002 -0.0003 0.0000 0.0003 0.0001 -0.0001 -0.0002 -0.0001 -0.0004 -0.0002 -0.0004 -0.0004 -0.0001 -0.0004 -0.0003 -0.0002 -0.0002 -0.0003 -0.0005 -0.0006 -0.0004 -0.0005 6 -0.0013 -0.0007 -0.0004 -0.0005 -0.0003 -0.0003 -0.0004 -0.0005 -0.0001 -0.0005 -0.0009 -0.0014 -0.0016 -0.0018 -0.0020 -0.0017 -0.0017 -0.0020 -0.0014 -0.0011 -0.0009 -0.0002 -0.0005 -0.0007 0.0000 -0.0003 -0.0004 -0.0003 -0.0003 -0.0004 -0.0003 -0.0006 -0.0002 -0.0003 -0.0004 -0.0005 -0.0004 -0.0002 7 -0.0020 -0.0019 -0.0016 -0.0014 -0.0012 -0.0013 -0.0009 -0.0016 -0.0019 -0.0018 -0.0021 -0.0024 -0.0026 -0.0028 -0.0029 -0.0031 -0.0026 -0.0023 -0.0017 -0.0015 -0.0012 -0.0014 -0.0005 -0.0005 -0.0007 -0.0004 -0.0002 -0.0005 -0.0005 -0.0003 -0.0003 -0.0003 -0.0006 -0.0005 -0.0001 -0.0002 -0.0003 -0.0003 8 0.0012 0.0013 0.0013 0.0014 0.0017 0.0015 0.0017 0.0022 0.0022 0.0019 0.0018 0.0019 0.0016 0.0010 0.0008 0.0010 0.0000 0.0008 0.0008 0.0002 0.0006 0.0008 0.0006 0.0007 0.0010 0.0006 0.0006 0.0006 0.0006 0.0007 0.0003 0.0009 0.0006 0.0006 0.0006 0.0006 0.0007 0.0007 9 0.0018 0.0014 0.0016 0.0013 0.0016 0.0016 0.0018 0.0018 0.0018 0.0019 0.0020 0.0013 0.0013 0.0014 0.0010 0.0008 0.0008 0.0009 0.0005 0.0006 0.0008 0.0007 0.0005 0.0010 0.0008 0.0008 0.0007 0.0012 0.0007 0.0009 0.0011 0.0008 0.0010 0.0009 0.0010 0.0010 0.0012 0.0013 10 0.0003 -0.0003 -0.0005 0.0000 -0.0003 -0.0005 -0.0003 -0.0002 -0.0001 -0.0001 -0.0001 0.0004 0.0007 0.0006 0.0008 0.0010 0.0013 0.0007 0.0008 0.0010 0.0006 0.0006 0.0007 0.0007 0.0005 0.0010 0.0007 0.0006 0.0007 0.0006 0.0007 0.0006 0.0007 0.0006 0.0004 0.0004 0.0002 0.0001 11 -0.0015 -0.0008 -0.0010 -0.0013 -0.0015 -0.0012 -0.0018 -0.0020 -0.0019 -0.0018 -0.0017 -0.0015 -0.0014 -0.0009 -0.0006 -0.0007 -0.0006 -0.0006 -0.0007 -0.0008 -0.0009 -0.0011 -0.0011 -0.0015 -0.0015 -0.0017 -0.0015 -0.0016 -0.0014 -0.0015 -0.0016 -0.0016 -0.0015 -0.0014 -0.0014 -0.0013 -0.0014 -0.0015 ***************************************************************************************************************************** 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 -1.09533D-03 1.10721D-03 1.67656D-03 2.81086D-06 -1.86869D+00 3.86079D+00 1.01191D-04 6.32695D-03 2 4.05106D-04 4.92469D-04 6.85184D-04 4.69478D-07 1.71066D+00 3.55914D+00 1.69012D-05 2.57258D-03 3 9.75878D-04 1.06673D-03 1.50910D-03 2.27738D-06 1.76434D+00 3.51591D+00 8.19855D-05 5.58387D-03 4 8.20907D-04 8.78208D-04 1.19430D-03 1.42634D-06 1.49968D+00 2.41737D+00 5.13483D-05 4.34117D-03 5 -3.79737D-04 4.10301D-04 4.93653D-04 2.43694D-07 -1.37574D+00 2.21520D+00 8.77297D-06 1.76907D-03 6 -7.15838D-04 7.17786D-04 9.37770D-04 8.79412D-07 -1.57706D+00 2.76154D+00 3.16588D-05 3.25637D-03 7 -1.27228D-03 1.27228D-03 1.59854D-03 2.55533D-06 -1.39970D+00 2.12874D+00 9.19920D-05 5.45422D-03 8 1.00659D-03 1.00659D-03 1.17517D-03 1.38103D-06 1.31028D+00 1.91194D+00 4.97170D-05 3.95528D-03 9 1.16316D-03 1.16316D-03 1.26796D-03 1.60773D-06 1.13817D+00 1.39394D+00 5.78784D-05 4.21232D-03 10 4.04350D-04 5.43345D-04 6.29288D-04 3.96003D-07 1.16119D+00 1.73000D+00 1.42561D-05 2.06382D-03 11 -1.31237D-03 1.31237D-03 1.40232D-03 1.96651D-06 -1.06777D+00 1.18358D+00 7.07945D-05 4.55003D-03 ***************************************************************************************************************************** 418 3.94246D-08 9.06405D-04 1.38164D-03 1.90893D-06 -2.27333D-01 2.70556D+00 5.76496D-04 4.00490D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 0.0000E-01 0.0000E-01 3.0540E-05 0.0000E-01 SOLN. 2 0.0000E-01 0.0000E-01 2.5847E-05 0.0000E-01 SOLN. 3 0.0000E-01 0.0000E-01 1.9047E-05 0.0000E-01 SOLN. 4 0.0000E-01 0.0000E-01 1.1668E-05 0.0000E-01 SOLN. 5 0.0000E-01 0.0000E-01 8.5190E-06 0.0000E-01 SOLN. 6 0.0000E-01 0.0000E-01 1.7831E-06 0.0000E-01 SOLN. 7 0.0000E-01 0.0000E-01 7.9639E-07 0.0000E-01 SOLN. 8 0.0000E-01 0.0000E-01 2.3317E-07 0.0000E-01 SOLN. 9 0.0000E-01 0.0000E-01 9.9044E-08 0.0000E-01 SOLN. 10 0.0000E-01 0.0000E-01 4.4455E-08 0.0000E-01 SOLN. 11 0.0000E-01 0.0000E-01 2.1356E-08 0.0000E-01 NSPECIES 1 2 SOLN. 1 1.4395E-05 8.4251E-08 SOLN. 2 1.9000E-05 1.7342E-07 SOLN. 3 2.5538E-05 4.2514E-07 SOLN. 4 3.2236E-05 1.1059E-06 SOLN. 5 3.4733E-05 1.7583E-06 SOLN. 6 3.4796E-05 8.4310E-06 SOLN. 7 3.0094E-05 1.4120E-05 SOLN. 8 2.1087E-05 2.3680E-05 SOLN. 9 1.5353E-05 2.9548E-05 SOLN. 10 1.1022E-05 3.3933E-05 SOLN. 11 7.9774E-06 3.7001E-05 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES ant(1)H(1) HEADING 2#REFERS TO THE SPECIES ant(1)H(2) HEADING 3#REFERS TO THE SPECIES ant WAVELENGTH 1 2 3 220.00 8.2641D+03 9.1104D+03 7.5912D+03 222.40 7.5522D+03 8.2971D+03 6.7493D+03 224.80 7.4561D+03 8.1721D+03 6.4874D+03 227.20 7.7201D+03 8.4440D+03 6.5937D+03 229.60 8.2129D+03 8.9946D+03 6.9315D+03 232.00 8.8846D+03 9.7145D+03 7.3982D+03 234.40 9.6623D+03 1.0589D+04 8.0042D+03 236.80 1.0391D+04 1.1415D+04 8.6309D+03 239.20 1.1029D+04 1.2131D+04 9.2385D+03 241.60 1.1373D+04 1.2525D+04 9.6742D+03 244.00 1.1312D+04 1.2493D+04 9.8727D+03 246.40 1.0835D+04 1.1995D+04 9.7732D+03 248.80 9.8929D+03 1.0993D+04 9.3170D+03 251.20 8.6378D+03 9.6243D+03 8.5290D+03 253.60 7.1823D+03 8.0485D+03 7.5152D+03 256.00 5.7047D+03 6.4316D+03 6.3311D+03 258.40 4.4469D+03 5.0126D+03 5.1652D+03 260.80 3.4337D+03 3.9057D+03 4.1518D+03 263.20 2.7068D+03 3.0781D+03 3.2774D+03 265.60 2.2047D+03 2.5011D+03 2.6281D+03 268.00 1.8426D+03 2.0804D+03 2.0772D+03 270.40 1.6403D+03 1.8485D+03 1.7691D+03 272.80 1.4630D+03 1.6467D+03 1.4980D+03 275.20 1.3898D+03 1.5648D+03 1.3404D+03 277.60 1.3845D+03 1.5436D+03 1.2873D+03 280.00 1.4109D+03 1.5755D+03 1.2761D+03 282.40 1.4528D+03 1.6357D+03 1.3127D+03 284.80 1.5211D+03 1.6875D+03 1.3464D+03 287.20 1.5731D+03 1.7620D+03 1.4224D+03 289.60 1.6365D+03 1.8244D+03 1.4714D+03 292.00 1.6407D+03 1.8383D+03 1.5005D+03 294.40 1.6283D+03 1.8182D+03 1.5200D+03 296.80 1.5604D+03 1.7530D+03 1.4858D+03 299.20 1.4426D+03 1.6228D+03 1.4166D+03 301.60 1.2775D+03 1.4413D+03 1.2947D+03 304.00 1.0903D+03 1.2509D+03 1.1711D+03 306.40 8.3908D+02 9.8303D+02 9.6181D+02 308.80 6.0008D+02 7.1708D+02 7.6843D+02 1Titrace Tomáš Syrový STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 3 220.00 3.0216D+01 3.0334D+01 4.5935D+01 222.40 2.4807D+01 2.4904D+01 3.7712D+01 224.80 2.1107D+01 2.1190D+01 3.2088D+01 227.20 2.0217D+01 2.0296D+01 3.0734D+01 229.60 2.1144D+01 2.1227D+01 3.2144D+01 232.00 2.0637D+01 2.0718D+01 3.1373D+01 234.40 2.2407D+01 2.2494D+01 3.4063D+01 236.80 2.7704D+01 2.7812D+01 4.2115D+01 239.20 2.8457D+01 2.8568D+01 4.3260D+01 241.60 2.7197D+01 2.7303D+01 4.1345D+01 244.00 3.0643D+01 3.0762D+01 4.6584D+01 246.40 3.4798D+01 3.4933D+01 5.2900D+01 248.80 3.8855D+01 3.9006D+01 5.9067D+01 251.20 4.4120D+01 4.4292D+01 6.7071D+01 253.60 4.7903D+01 4.8090D+01 7.2823D+01 256.00 4.6183D+01 4.6363D+01 7.0208D+01 258.40 3.9539D+01 3.9693D+01 6.0108D+01 260.80 3.8721D+01 3.8872D+01 5.8864D+01 263.20 2.8851D+01 2.8964D+01 4.3860D+01 265.60 2.1946D+01 2.2032D+01 3.3363D+01 268.00 1.8733D+01 1.8806D+01 2.8478D+01 270.40 1.6235D+01 1.6298D+01 2.4680D+01 272.80 1.3706D+01 1.3760D+01 2.0836D+01 275.20 1.5422D+01 1.5482D+01 2.3445D+01 277.60 1.4897D+01 1.4956D+01 2.2647D+01 280.00 1.5557D+01 1.5618D+01 2.3650D+01 282.40 1.3361D+01 1.3414D+01 2.0312D+01 284.80 1.5461D+01 1.5521D+01 2.3504D+01 287.20 1.2600D+01 1.2649D+01 1.9154D+01 289.60 1.5026D+01 1.5085D+01 2.2843D+01 292.00 1.4080D+01 1.4135D+01 2.1405D+01 294.40 1.5180D+01 1.5239D+01 2.3077D+01 296.80 1.4754D+01 1.4811D+01 2.2429D+01 299.20 1.4979D+01 1.5038D+01 2.2772D+01 301.60 1.5102D+01 1.5161D+01 2.2959D+01 304.00 1.4620D+01 1.4677D+01 2.2225D+01 306.40 1.6701D+01 1.6766D+01 2.5388D+01 308.80 1.5153D+01 1.5212D+01 2.3036D+01 1Titrace Tomáš Syrový THE PRINTER#PLOTS BELOW USE VARIOUS CHARACTERS TO SPECIFY THE FOLLOWING#- CHARACTER E IS USED TO REPRESENT THE OBSERVED ABSORBANCES CHARACTER T IS USED TO REPRESENT THE CALCULATED ABSORBANCES CHARACTER S IS USED TO INDICATE THAT A(OBS.) EQUALS A(CALC.) CHARACTER L IS USED TO REPRESENT THE SPECIES ant CHARACTER 1 IS USED TO REPRESENT THE SPECIES ant(1)H(1) CHARACTER 2 IS USED TO REPRESENT THE SPECIES ant(1)H(2) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 220.00 * 1 L S *-1.9008D-03 222.40 * 1 L S *-1.5344D-03 224.80 * 1 L S *-7.3544D-04 227.20 * 1 L TE *-5.1208D-04 229.60 * 1 L S *-1.6098D-04 232.00 * 1+ L + S + + + + + + + *-3.5154D-04 234.40 * 1 L S * 7.0066D-05 236.80 * 1 L S * 7.9300D-05 239.20 * 1 L S *-7.5374D-05 241.60 * 1 L S *-5.9088D-04 244.00 * 1 L S *-1.3892D-03 246.40 * 1 L S *-2.0649D-03 248.80 * 1 L S *-2.7806D-03 251.20 * 1 L S *-3.7095D-03 253.60 * 1 L S *-4.0397D-03 256.00 * 1 + L + + + + + + + + *-4.1089D-03 258.40 * 1 L S *-3.3503D-03 260.80 * 1 L TE *-3.1692D-03 263.20 * 1 L S *-2.1769D-03 265.60 * 1 L S *-1.3883D-03 268.00 *1 L S *-1.1789D-03 270.40 *1 L S *-4.4127D-04 272.80 *1 LS *-3.1921D-04 275.20 *1 LS *-4.7414D-04 277.60 *1L S * 5.5023D-05 280.00 *1L S + + + + + + + + + *-1.3470D-04 282.40 *1L S *-2.0531D-04 284.80 *1 LS * 2.1371D-05 287.20 *1 LS *-1.6698D-04 289.60 *1 L S *-3.3866D-04 292.00 *1 L S *-1.6720D-04 294.40 *1 L S *-4.3694D-04 296.80 *1 LTE *-4.8993D-04 299.20 *1 LS *-7.2871D-04 301.60 *1L S *-6.9082D-04 304.00 *1LS + + + + + + + + + *-6.9731D-04 306.40 * LS *-9.0825D-04 308.80 *LS *-4.3101D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 1.6766D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 220.000 0.000 0.000 65.944 0.000 33.838 0.218 222.400 0.000 0.000 65.325 0.000 34.454 0.222 224.800 0.000 0.000 64.716 0.000 35.059 0.225 227.200 0.000 0.000 64.292 0.000 35.481 0.227 229.600 0.000 0.000 64.018 0.000 35.753 0.229 232.000 0.000 0.000 63.707 0.000 36.062 0.231 234.400 0.000 0.000 63.587 0.000 36.181 0.232 236.800 0.000 0.000 63.648 0.000 36.120 0.232 239.200 0.000 0.000 63.844 0.000 35.924 0.231 241.600 0.000 0.000 64.197 0.000 35.574 0.229 244.000 0.000 0.000 64.784 0.000 34.989 0.226 246.400 0.000 0.000 65.534 0.000 34.244 0.222 248.800 0.000 0.000 66.500 0.000 33.283 0.216 251.200 0.000 0.000 67.545 0.000 32.244 0.210 253.600 0.000 0.000 68.803 0.000 30.994 0.203 256.000 0.000 0.000 70.051 0.000 29.752 0.196 258.400 0.000 0.000 70.999 0.000 28.811 0.190 260.800 0.000 0.000 71.817 0.000 27.997 0.186 263.200 0.000 0.000 71.845 0.000 27.969 0.186 265.600 0.000 0.000 71.528 0.000 28.284 0.188 268.000 0.000 0.000 70.378 0.000 29.428 0.194 270.400 0.000 0.000 69.449 0.000 30.351 0.200 272.800 0.000 0.000 68.335 0.000 31.457 0.207 275.200 0.000 0.000 67.027 0.000 32.757 0.216 277.600 0.000 0.000 66.215 0.000 33.566 0.219 280.000 0.000 0.000 65.593 0.000 34.183 0.223 282.400 0.000 0.000 65.570 0.000 34.205 0.225 284.800 0.000 0.000 65.105 0.000 34.669 0.225 287.200 0.000 0.000 65.587 0.000 34.189 0.224 289.600 0.000 0.000 65.459 0.000 34.317 0.224 292.000 0.000 0.000 65.843 0.000 33.935 0.223 294.400 0.000 0.000 66.302 0.000 33.479 0.219 296.800 0.000 0.000 66.744 0.000 33.039 0.217 299.200 0.000 0.000 67.422 0.000 32.364 0.213 301.600 0.000 0.000 68.112 0.000 31.679 0.209 304.000 0.000 0.000 69.358 0.000 30.438 0.204 306.400 0.000 0.000 70.720 0.000 29.081 0.199 308.800 0.000 0.000 72.957 0.000 26.855 0.188 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 220.00 * 1 L ET * 1.0508D-03 222.40 * 1 L S * 7.2326D-04 224.80 * 1 L S * 3.7039D-04 227.20 * 1 L S * 4.7624D-04 229.60 * 1 L S * 1.8196D-04 232.00 * + 1 L + S + + + + + + + * 2.4230D-04 234.40 * 1 L S * 1.7842D-04 236.80 * 1 L S *-8.2218D-07 239.20 * 1 L S *-9.4155D-05 241.60 * 1 L S * 1.1169D-04 244.00 * 1 L S * 4.4410D-04 246.40 * 1 L S * 6.8390D-04 248.80 * 1 L S * 9.5951D-04 251.20 * 1 L S * 1.6101D-03 253.60 * 1 L S * 1.2839D-03 256.00 * 1 +L E+ + + + + + + + * 1.8808D-03 258.40 * 1 L ET * 1.1152D-03 260.80 * 1 L S * 9.3639D-04 263.20 * 1 L ET * 3.5880D-04 265.60 * 1L S *-2.6048D-05 268.00 * 1L S * 1.2094D-04 270.40 * 1L S *-3.2048D-04 272.80 * * S *-3.6425D-04 275.20 *1L S * 3.5142D-05 277.60 *1L S *-3.4096D-04 280.00 *1L S + + + + + + + + + *-1.2441D-04 282.40 * * S *-3.2629D-05 284.80 * * S *-3.4793D-04 287.20 * * S *-8.2077D-06 289.60 * * S * 3.9382D-06 292.00 * * S * 1.7839D-04 294.40 * * S * 2.5635D-04 296.80 * * ET * 4.8014D-04 299.20 * * S * 6.8659D-04 301.60 *1L S * 6.2104D-04 304.00 *1LS + + + + + + + + + * 6.3483D-04 306.40 **ET * 8.5053D-04 308.80 *LS * 5.7824D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 6.8518D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 220.000 0.000 0.000 55.300 0.000 44.255 0.445 222.400 0.000 0.000 54.621 0.000 44.929 0.451 224.800 0.000 0.000 53.957 0.000 45.587 0.456 227.200 0.000 0.000 53.497 0.000 46.044 0.460 229.600 0.000 0.000 53.200 0.000 46.337 0.463 232.000 0.000 0.000 52.865 0.000 46.669 0.466 234.400 0.000 0.000 52.735 0.000 46.797 0.468 236.800 0.000 0.000 52.801 0.000 46.731 0.469 239.200 0.000 0.000 53.012 0.000 46.521 0.467 241.600 0.000 0.000 53.393 0.000 46.143 0.464 244.000 0.000 0.000 54.031 0.000 45.510 0.459 246.400 0.000 0.000 54.849 0.000 44.699 0.452 248.800 0.000 0.000 55.914 0.000 43.643 0.443 251.200 0.000 0.000 57.076 0.000 42.492 0.432 253.600 0.000 0.000 58.489 0.000 41.091 0.420 256.000 0.000 0.000 59.909 0.000 39.683 0.408 258.400 0.000 0.000 60.999 0.000 38.604 0.397 260.800 0.000 0.000 61.947 0.000 37.662 0.391 263.200 0.000 0.000 61.980 0.000 37.629 0.391 265.600 0.000 0.000 61.612 0.000 37.995 0.393 268.000 0.000 0.000 60.284 0.000 39.311 0.405 270.400 0.000 0.000 59.221 0.000 40.363 0.415 272.800 0.000 0.000 57.961 0.000 41.611 0.427 275.200 0.000 0.000 56.497 0.000 43.061 0.443 277.600 0.000 0.000 55.598 0.000 43.954 0.447 280.000 0.000 0.000 54.914 0.000 44.631 0.455 282.400 0.000 0.000 54.888 0.000 44.653 0.459 284.800 0.000 0.000 54.381 0.000 45.162 0.457 287.200 0.000 0.000 54.907 0.000 44.636 0.456 289.600 0.000 0.000 54.767 0.000 44.777 0.456 292.000 0.000 0.000 55.187 0.000 44.359 0.454 294.400 0.000 0.000 55.694 0.000 43.859 0.447 296.800 0.000 0.000 56.183 0.000 43.373 0.445 299.200 0.000 0.000 56.938 0.000 42.625 0.438 301.600 0.000 0.000 57.710 0.000 41.859 0.431 304.000 0.000 0.000 59.117 0.000 40.460 0.424 306.400 0.000 0.000 60.673 0.000 38.910 0.416 308.800 0.000 0.000 63.278 0.000 36.326 0.396 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 220.00 * L 1 S * 8.9114D-04 222.40 * L 1 S * 1.0780D-03 224.80 * L 1 S * 2.8784D-04 227.20 * L 1 S *-3.1031D-04 229.60 * L 1 S *-1.8217D-04 232.00 * + 1 + S + + + + + + + * 2.0057D-06 234.40 * L 1 S *-4.7191D-04 236.80 * L 1 S *-6.4883D-04 239.20 * L 1 S *-1.1295D-04 241.60 * L 1 S * 4.1335D-04 244.00 * L 1 S * 1.1465D-03 246.40 * L 1 S * 1.5906D-03 248.80 * L 1 S * 2.4091D-03 251.20 * L 1 S * 2.8639D-03 253.60 * L 1 ET * 3.8184D-03 256.00 * L + S+ + + + + + + + * 3.3136D-03 258.40 * L1 S * 2.8656D-03 260.80 * L1 S * 2.9664D-03 263.20 * L1 S * 2.6363D-03 265.60 * L1 S * 1.7768D-03 268.00 * L1 S * 1.5100D-03 270.40 * L1 S * 9.6144D-04 272.80 * * S * 1.0242D-03 275.20 *L1 S * 6.7791D-04 277.60 *L1 S * 6.6156D-04 280.00 *L1 S + + + + + + + + + * 5.5633D-04 282.40 *L1 S * 5.4617D-04 284.80 *L1 S * 5.9442D-04 287.20 *L1 S * 3.2667D-04 289.60 * L1 S * 7.8231D-04 292.00 * L1 S * 4.7873D-05 294.40 * L1 S * 5.9326D-04 296.80 * * S * 1.7188D-04 299.20 *L1 S * 4.0558D-04 301.60 *L1 S * 6.6753D-04 304.00 *L1S + + + + + + + + + * 3.4405D-04 306.40 **S * 6.9690D-04 308.80 **S * 1.8203D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 1.5091D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 220.000 0.000 0.000 40.219 0.000 58.704 1.077 222.400 0.000 0.000 39.562 0.000 59.353 1.086 224.800 0.000 0.000 38.924 0.000 59.981 1.094 227.200 0.000 0.000 38.486 0.000 60.414 1.100 229.600 0.000 0.000 38.203 0.000 60.690 1.107 232.000 0.000 0.000 37.887 0.000 61.003 1.110 234.400 0.000 0.000 37.764 0.000 61.121 1.115 236.800 0.000 0.000 37.825 0.000 61.058 1.117 239.200 0.000 0.000 38.025 0.000 60.861 1.114 241.600 0.000 0.000 38.386 0.000 60.505 1.109 244.000 0.000 0.000 38.994 0.000 59.905 1.101 246.400 0.000 0.000 39.781 0.000 59.129 1.090 248.800 0.000 0.000 40.817 0.000 58.108 1.075 251.200 0.000 0.000 41.963 0.000 56.980 1.057 253.600 0.000 0.000 43.379 0.000 55.584 1.037 256.000 0.000 0.000 44.827 0.000 54.156 1.016 258.400 0.000 0.000 45.957 0.000 53.048 0.995 260.800 0.000 0.000 46.951 0.000 52.063 0.986 263.200 0.000 0.000 46.986 0.000 52.029 0.985 265.600 0.000 0.000 46.598 0.000 52.412 0.990 268.000 0.000 0.000 45.214 0.000 53.776 1.011 270.400 0.000 0.000 44.122 0.000 54.849 1.029 272.800 0.000 0.000 42.846 0.000 56.103 1.051 275.200 0.000 0.000 41.387 0.000 57.534 1.078 277.600 0.000 0.000 40.508 0.000 58.408 1.084 280.000 0.000 0.000 39.842 0.000 59.060 1.098 282.400 0.000 0.000 39.815 0.000 59.078 1.107 284.800 0.000 0.000 39.329 0.000 59.571 1.100 287.200 0.000 0.000 39.835 0.000 59.064 1.101 289.600 0.000 0.000 39.700 0.000 59.201 1.099 292.000 0.000 0.000 40.106 0.000 58.797 1.097 294.400 0.000 0.000 40.601 0.000 58.315 1.084 296.800 0.000 0.000 41.078 0.000 57.840 1.082 299.200 0.000 0.000 41.824 0.000 57.107 1.069 301.600 0.000 0.000 42.593 0.000 56.349 1.058 304.000 0.000 0.000 44.012 0.000 54.939 1.049 306.400 0.000 0.000 45.610 0.000 53.349 1.041 308.800 0.000 0.000 48.359 0.000 50.634 1.007 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 220.00 * L 1 S * 1.7223D-03 222.40 * L 1 S * 1.2633D-03 224.80 * L 1 S * 1.1057D-03 227.20 * L 1 S * 1.1560D-03 229.60 * L 1 S * 7.9217D-04 232.00 * L + +1 S + + + + + + + * 9.0446D-04 234.40 * L 1 S * 6.9825D-04 236.80 * L 1 S * 1.4800D-03 239.20 * L 1 S * 1.4973D-03 241.60 *2 L 1 S * 1.4522D-03 244.00 *2 L 1 S * 1.6525D-03 246.40 * L 1 S * 2.2147D-03 248.80 * L 1 S * 2.0723D-03 251.20 * L 1 S * 2.2872D-03 253.60 * L 1 ET * 2.3483D-03 256.00 * L + 1 S+ + + + + + + + * 1.7041D-03 258.40 * L 1 S * 1.9055D-03 260.80 * L 1 S * 2.0048D-03 263.20 * L 1 S * 9.1419D-04 265.60 * L 1 S * 8.4746D-04 268.00 *L 1 S * 4.5800D-04 270.40 *L 1 S * 4.7240D-04 272.80 *L 1S * 2.3473D-04 275.20 *L 1S * 2.4627D-04 277.60 *L 1S *-1.8750D-04 280.00 *L 1S + + + + + + + + + *-4.7049D-05 282.40 *L 1S * 2.9200D-05 284.80 *L 1S * 7.0663D-05 287.20 *L 1 S * 4.3680D-05 289.60 *L 1 S *-4.6613D-05 292.00 *L 1 S * 2.1484D-04 294.40 *L 1 S *-1.6827D-04 296.80 *L 1 S * 1.2008D-04 299.20 *L 1S * 3.3407D-05 301.60 *L 1S *-2.7193D-04 304.00 *L1S + + + + + + + + + * 3.3722D-04 306.40 *1S *-3.0176D-04 308.80 *1S *-6.5607D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 1.1943D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 220.000 0.000 0.000 24.263 0.000 72.977 2.760 222.400 0.000 0.000 23.764 0.000 73.467 2.769 224.800 0.000 0.000 23.284 0.000 73.936 2.780 227.200 0.000 0.000 22.956 0.000 74.258 2.786 229.600 0.000 0.000 22.745 0.000 74.457 2.797 232.000 0.000 0.000 22.511 0.000 74.688 2.801 234.400 0.000 0.000 22.419 0.000 74.770 2.811 236.800 0.000 0.000 22.463 0.000 74.721 2.816 239.200 0.000 0.000 22.611 0.000 74.575 2.814 241.600 0.000 0.000 22.879 0.000 74.313 2.808 244.000 0.000 0.000 23.334 0.000 73.868 2.799 246.400 0.000 0.000 23.928 0.000 73.288 2.783 248.800 0.000 0.000 24.719 0.000 72.516 2.764 251.200 0.000 0.000 25.608 0.000 71.653 2.739 253.600 0.000 0.000 26.724 0.000 70.563 2.713 256.000 0.000 0.000 27.888 0.000 69.427 2.685 258.400 0.000 0.000 28.814 0.000 68.536 2.650 260.800 0.000 0.000 29.637 0.000 67.720 2.642 263.200 0.000 0.000 29.667 0.000 67.693 2.641 265.600 0.000 0.000 29.343 0.000 68.010 2.647 268.000 0.000 0.000 28.203 0.000 69.120 2.677 270.400 0.000 0.000 27.318 0.000 69.977 2.705 272.800 0.000 0.000 26.299 0.000 70.961 2.740 275.200 0.000 0.000 25.156 0.000 72.061 2.783 277.600 0.000 0.000 24.481 0.000 72.737 2.782 280.000 0.000 0.000 23.971 0.000 73.224 2.805 282.400 0.000 0.000 23.948 0.000 73.224 2.828 284.800 0.000 0.000 23.585 0.000 73.614 2.802 287.200 0.000 0.000 23.965 0.000 73.221 2.814 289.600 0.000 0.000 23.865 0.000 73.331 2.804 292.000 0.000 0.000 24.172 0.000 73.021 2.807 294.400 0.000 0.000 24.552 0.000 72.665 2.783 296.800 0.000 0.000 24.917 0.000 72.296 2.786 299.200 0.000 0.000 25.496 0.000 71.736 2.768 301.600 0.000 0.000 26.099 0.000 71.148 2.754 304.000 0.000 0.000 27.222 0.000 70.022 2.756 306.400 0.000 0.000 28.513 0.000 68.725 2.762 308.800 0.000 0.000 30.807 0.000 66.468 2.725 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 220.00 *2 L 1 S *-3.2081D-04 222.40 *2 L 1 S *-5.6866D-04 224.80 *2 L 1 S *-4.5974D-04 227.20 *2 L 1 S *-3.1493D-04 229.60 *2 L 1 S *-5.2700D-04 232.00 *2 L + + 1 S + + + + + + + *-5.8953D-04 234.40 *2 L 1 TE *-5.9008D-04 236.80 *2 L 1 S *-6.7797D-04 239.20 *2 L 1 S *-1.1241D-03 241.60 *2 L 1 S *-9.3101D-04 244.00 *2 L 1 S *-8.7372D-04 246.40 *2 L 1 S *-8.1461D-04 248.80 *2 L 1 S *-6.4978D-04 251.20 *2 L 1 S *-5.2458D-04 253.60 *2 L 1 S *-5.0782D-04 256.00 * L + 1 S+ + + + + + + + *-1.2103D-04 258.40 * L 1 S * 1.9151D-04 260.80 * L 1 S *-2.7049D-04 263.20 * L 1 S *-1.3399D-05 265.60 *L 1 S * 2.6269D-04 268.00 *L 1 S * 1.2651D-04 270.40 *L 1S *-9.5459D-05 272.80 * 1S *-2.2572D-04 275.20 * 1S *-9.2126D-05 277.60 * 1S *-3.6388D-04 280.00 * 1S + + + + + + + + + *-2.4423D-04 282.40 * 1S *-3.5641D-04 284.80 * 1S *-3.7971D-04 287.20 * 1S *-8.2779D-05 289.60 * 1S *-3.9719D-04 292.00 * 1S *-2.7678D-04 294.40 * 1S *-2.0034D-04 296.80 * 1 S *-1.6751D-04 299.20 * 1S *-3.4502D-04 301.60 * 1S *-4.6825D-04 304.00 * 1S + + + + + + + + + *-5.5641D-04 306.40 * S *-3.9130D-04 308.80 *1S *-4.8839D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 4.9365D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 220.000 0.000 0.000 17.586 0.000 78.057 4.356 222.400 0.000 0.000 17.195 0.000 78.443 4.363 224.800 0.000 0.000 16.818 0.000 78.809 4.373 227.200 0.000 0.000 16.562 0.000 79.060 4.378 229.600 0.000 0.000 16.397 0.000 79.211 4.392 232.000 0.000 0.000 16.215 0.000 79.391 4.394 234.400 0.000 0.000 16.143 0.000 79.450 4.408 236.800 0.000 0.000 16.177 0.000 79.407 4.416 239.200 0.000 0.000 16.292 0.000 79.293 4.415 241.600 0.000 0.000 16.501 0.000 79.090 4.409 244.000 0.000 0.000 16.855 0.000 78.742 4.402 246.400 0.000 0.000 17.322 0.000 78.291 4.388 248.800 0.000 0.000 17.945 0.000 77.685 4.370 251.200 0.000 0.000 18.650 0.000 77.007 4.344 253.600 0.000 0.000 19.541 0.000 76.140 4.319 256.000 0.000 0.000 20.478 0.000 75.229 4.294 258.400 0.000 0.000 21.230 0.000 74.518 4.252 260.800 0.000 0.000 21.900 0.000 73.847 4.252 263.200 0.000 0.000 21.925 0.000 73.825 4.250 265.600 0.000 0.000 21.660 0.000 74.085 4.255 268.000 0.000 0.000 20.732 0.000 74.982 4.286 270.400 0.000 0.000 20.017 0.000 75.666 4.317 272.800 0.000 0.000 19.199 0.000 76.445 4.356 275.200 0.000 0.000 18.288 0.000 77.306 4.406 277.600 0.000 0.000 17.755 0.000 77.851 4.394 280.000 0.000 0.000 17.353 0.000 78.224 4.422 282.400 0.000 0.000 17.333 0.000 78.209 4.458 284.800 0.000 0.000 17.051 0.000 78.538 4.411 287.200 0.000 0.000 17.348 0.000 78.217 4.435 289.600 0.000 0.000 17.270 0.000 78.311 4.420 292.000 0.000 0.000 17.510 0.000 78.062 4.428 294.400 0.000 0.000 17.811 0.000 77.792 4.397 296.800 0.000 0.000 18.099 0.000 77.494 4.407 299.200 0.000 0.000 18.558 0.000 77.054 4.388 301.600 0.000 0.000 19.038 0.000 76.588 4.374 304.000 0.000 0.000 19.935 0.000 75.670 4.395 306.400 0.000 0.000 20.974 0.000 74.602 4.424 308.800 0.000 0.000 22.849 0.000 72.750 4.401 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 220.00 * 2 1 S *-1.2984D-03 222.40 * 2 1 S *-6.6719D-04 224.80 * 2 1 S *-4.0226D-04 227.20 * 2 1 S *-4.9762D-04 229.60 * 2 1 S *-3.4488D-04 232.00 * 2 + + 1 S+ + + + + + + *-2.8095D-04 234.40 *L 2 1 S *-3.8873D-04 236.80 *L 2 1 S *-5.2074D-04 239.20 *L 2 1 S *-6.8124D-05 241.60 *L 2 1 S *-4.8273D-04 244.00 *L 2 1 S *-9.2831D-04 246.40 *L 2 1 S *-1.3725D-03 248.80 *L 2 1 S *-1.5763D-03 251.20 *L 2 1 S *-1.7996D-03 253.60 * 2 1 S *-2.0050D-03 256.00 * 2 + 1 S+ + + + + + + + *-1.6697D-03 258.40 * 2 1 S *-1.6913D-03 260.80 * 2 1 S *-1.9503D-03 263.20 *2 1 S *-1.3721D-03 265.60 *2 1 S *-1.0581D-03 268.00 *2 1 S *-8.9120D-04 270.40 *2 1S *-2.2070D-04 272.80 *2 1S *-5.3593D-04 275.20 * 1S *-6.9892D-04 277.60 * 1S * 3.7011D-05 280.00 * 1S + + + + + + + + + *-3.1087D-04 282.40 *2 1S *-3.5106D-04 284.80 *2 1 S *-2.6137D-04 287.20 *2 1S *-3.0141D-04 289.60 *2 1S *-4.1440D-04 292.00 *2 1S *-2.9955D-04 294.40 *2 1S *-5.5374D-04 296.80 *2 1 S *-2.3104D-04 299.20 *2 1S *-2.8914D-04 301.60 * 1S *-3.8734D-04 304.00 * 1S + + + + + + + + + *-5.1923D-04 306.40 * S *-3.8547D-04 308.80 *1S *-2.1266D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 9.3777D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 220.000 0.000 0.000 3.582 0.000 76.093 20.325 222.400 0.000 0.000 3.491 0.000 76.220 20.290 224.800 0.000 0.000 3.403 0.000 76.327 20.270 227.200 0.000 0.000 3.344 0.000 76.407 20.249 229.600 0.000 0.000 3.305 0.000 76.417 20.278 232.000 0.000 0.000 3.263 0.000 76.476 20.261 234.400 0.000 0.000 3.246 0.000 76.454 20.301 236.800 0.000 0.000 3.252 0.000 76.410 20.338 239.200 0.000 0.000 3.278 0.000 76.369 20.353 241.600 0.000 0.000 3.326 0.000 76.311 20.363 244.000 0.000 0.000 3.408 0.000 76.201 20.391 246.400 0.000 0.000 3.517 0.000 76.077 20.407 248.800 0.000 0.000 3.663 0.000 75.902 20.435 251.200 0.000 0.000 3.832 0.000 75.725 20.443 253.600 0.000 0.000 4.046 0.000 75.464 20.490 256.000 0.000 0.000 4.276 0.000 75.185 20.539 258.400 0.000 0.000 4.467 0.000 75.039 20.495 260.800 0.000 0.000 4.632 0.000 74.763 20.605 263.200 0.000 0.000 4.639 0.000 74.761 20.600 265.600 0.000 0.000 4.572 0.000 74.852 20.575 268.000 0.000 0.000 4.339 0.000 75.113 20.548 270.400 0.000 0.000 4.161 0.000 75.282 20.557 272.800 0.000 0.000 3.960 0.000 75.461 20.580 275.200 0.000 0.000 3.738 0.000 75.630 20.632 277.600 0.000 0.000 3.616 0.000 75.884 20.500 280.000 0.000 0.000 3.520 0.000 75.935 20.546 282.400 0.000 0.000 3.510 0.000 75.808 20.682 284.800 0.000 0.000 3.452 0.000 76.093 20.455 287.200 0.000 0.000 3.516 0.000 75.887 20.596 289.600 0.000 0.000 3.501 0.000 75.977 20.523 292.000 0.000 0.000 3.555 0.000 75.852 20.593 294.400 0.000 0.000 3.628 0.000 75.850 20.522 296.800 0.000 0.000 3.694 0.000 75.700 20.606 299.200 0.000 0.000 3.804 0.000 75.592 20.604 301.600 0.000 0.000 3.919 0.000 75.455 20.626 304.000 0.000 0.000 4.129 0.000 75.018 20.853 306.400 0.000 0.000 4.375 0.000 74.482 21.143 308.800 0.000 0.000 4.842 0.000 73.792 21.366 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 220.00 * 2 1 S *-1.9819D-03 222.40 * 2 1 S *-1.8582D-03 224.80 * 2 1 S *-1.6136D-03 227.20 * 2 1 S *-1.3811D-03 229.60 * 2 1 S *-1.2105D-03 232.00 * + 1+ + + + + + + + *-1.3334D-03 234.40 * 2 1 S *-9.0756D-04 236.80 * 2 1 S *-1.5722D-03 239.20 * 2 1 S *-1.9146D-03 241.60 * 2 1 S *-1.8150D-03 244.00 * 2 1 S *-2.0624D-03 246.40 * 2 1 TE *-2.4232D-03 248.80 * 2 1 S *-2.6348D-03 251.20 * 2 1 S *-2.8486D-03 253.60 * 2 1 S *-2.9494D-03 256.00 * 2 + 1 S+ + + + + + + + *-3.0924D-03 258.40 * 2 1 S *-2.5977D-03 260.80 * 2 1 TE *-2.2871D-03 263.20 * 2 1 S *-1.7126D-03 265.60 * 2 1 S *-1.4545D-03 268.00 * 2 1 S *-1.1713D-03 270.40 *2 1 S *-1.4051D-03 272.80 *2 1 S *-5.1348D-04 275.20 *2 1S *-5.4368D-04 277.60 *2 1S *-6.8098D-04 280.00 *2 1S + + + + + + + + + *-3.9834D-04 282.40 *2 1S *-2.2294D-04 284.80 *2 1 S *-4.5403D-04 287.20 *2 1 S *-4.9884D-04 289.60 *2 1 S *-3.0957D-04 292.00 *2 1 S *-2.6372D-04 294.40 *2 1 S *-2.5663D-04 296.80 *2 1 S *-6.4368D-04 299.20 *2 1S *-4.8228D-04 301.60 *21 S *-5.5672D-05 304.00 *21S + + + + + + + + + *-2.1059D-04 306.40 **S *-3.1269D-04 308.80 *1S *-2.7219D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 1.5985D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 220.000 0.000 0.000 1.577 0.000 64.870 33.553 222.400 0.000 0.000 1.537 0.000 64.972 33.491 224.800 0.000 0.000 1.498 0.000 65.050 33.452 227.200 0.000 0.000 1.472 0.000 65.113 33.415 229.600 0.000 0.000 1.454 0.000 65.096 33.450 232.000 0.000 0.000 1.436 0.000 65.144 33.420 234.400 0.000 0.000 1.427 0.000 65.100 33.473 236.800 0.000 0.000 1.430 0.000 65.045 33.525 239.200 0.000 0.000 1.441 0.000 65.009 33.550 241.600 0.000 0.000 1.462 0.000 64.967 33.570 244.000 0.000 0.000 1.498 0.000 64.881 33.620 246.400 0.000 0.000 1.547 0.000 64.796 33.657 248.800 0.000 0.000 1.612 0.000 64.672 33.717 251.200 0.000 0.000 1.687 0.000 64.562 33.751 253.600 0.000 0.000 1.782 0.000 64.372 33.846 256.000 0.000 0.000 1.885 0.000 64.170 33.945 258.400 0.000 0.000 1.971 0.000 64.118 33.911 260.800 0.000 0.000 2.044 0.000 63.870 34.086 263.200 0.000 0.000 2.047 0.000 63.873 34.080 265.600 0.000 0.000 2.017 0.000 63.946 34.037 268.000 0.000 0.000 1.913 0.000 64.121 33.966 270.400 0.000 0.000 1.833 0.000 64.213 33.954 272.800 0.000 0.000 1.742 0.000 64.300 33.957 275.200 0.000 0.000 1.643 0.000 64.358 33.999 277.600 0.000 0.000 1.590 0.000 64.611 33.799 280.000 0.000 0.000 1.546 0.000 64.605 33.849 282.400 0.000 0.000 1.541 0.000 64.425 34.035 284.800 0.000 0.000 1.517 0.000 64.768 33.715 287.200 0.000 0.000 1.544 0.000 64.538 33.918 289.600 0.000 0.000 1.538 0.000 64.647 33.815 292.000 0.000 0.000 1.562 0.000 64.519 33.919 294.400 0.000 0.000 1.595 0.000 64.574 33.831 296.800 0.000 0.000 1.623 0.000 64.420 33.957 299.200 0.000 0.000 1.672 0.000 64.359 33.969 301.600 0.000 0.000 1.723 0.000 64.261 34.016 304.000 0.000 0.000 1.814 0.000 63.828 34.358 306.400 0.000 0.000 1.920 0.000 63.290 34.790 308.800 0.000 0.000 2.125 0.000 62.713 35.162 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 220.00 * 1 2 S * 1.2310D-03 222.40 * 1 2 S * 1.2798D-03 224.80 * 1 2 S * 1.3156D-03 227.20 * 1 2 S * 1.3625D-03 229.60 * 1 2 S * 1.7033D-03 232.00 * + 1 2 + + + + + + + + * 1.5220D-03 234.40 * 1 2 S * 1.7488D-03 236.80 * 1 2 ET * 2.2146D-03 239.20 * 1 2 S * 2.1865D-03 241.60 * 1 2 S * 1.8692D-03 244.00 * 1 2 S * 1.7669D-03 246.40 * 1 2 S * 1.9326D-03 248.80 * 1 2 S * 1.5810D-03 251.20 * 1 2 S * 1.0231D-03 253.60 * 1 2 S * 7.7461D-04 256.00 * 1 +2 + + + + + + + + * 1.0431D-03 258.40 * 1 2 S * 2.4593D-05 260.80 * 12 S * 8.2467D-04 263.20 * 12 S * 7.7704D-04 265.60 * 12 S * 2.4871D-04 268.00 * 12 S * 5.5162D-04 270.40 * 12 S * 8.0185D-04 272.80 * * S * 6.3123D-04 275.20 * * S * 6.6218D-04 277.60 * * S * 9.5099D-04 280.00 * * S + + + + + + + + + * 6.1927D-04 282.40 * * S * 5.8365D-04 284.80 * * S * 6.4050D-04 287.20 * 12 S * 6.2168D-04 289.60 * 12 S * 7.1336D-04 292.00 * 12 S * 3.0451D-04 294.40 * 12 S * 8.6737D-04 296.80 * 12 S * 5.7416D-04 299.20 * * S * 6.2269D-04 301.60 *12 S * 5.9844D-04 304.00 *12S + + + + + + + + + * 6.2986D-04 306.40 **ET * 7.3887D-04 308.80 *2S * 7.0845D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 1.1752D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 220.000 0.000 0.000 0.452 0.000 44.482 55.066 222.400 0.000 0.000 0.440 0.000 44.572 54.988 224.800 0.000 0.000 0.429 0.000 44.635 54.935 227.200 0.000 0.000 0.422 0.000 44.689 54.889 229.600 0.000 0.000 0.417 0.000 44.660 54.923 232.000 0.000 0.000 0.412 0.000 44.702 54.886 234.400 0.000 0.000 0.409 0.000 44.648 54.943 236.800 0.000 0.000 0.410 0.000 44.588 55.002 239.200 0.000 0.000 0.413 0.000 44.555 55.032 241.600 0.000 0.000 0.419 0.000 44.522 55.059 244.000 0.000 0.000 0.429 0.000 44.448 55.123 246.400 0.000 0.000 0.443 0.000 44.383 55.175 248.800 0.000 0.000 0.461 0.000 44.284 55.255 251.200 0.000 0.000 0.483 0.000 44.207 55.310 253.600 0.000 0.000 0.510 0.000 44.054 55.436 256.000 0.000 0.000 0.539 0.000 43.893 55.569 258.400 0.000 0.000 0.564 0.000 43.886 55.550 260.800 0.000 0.000 0.584 0.000 43.656 55.760 263.200 0.000 0.000 0.585 0.000 43.661 55.755 265.600 0.000 0.000 0.576 0.000 43.724 55.700 268.000 0.000 0.000 0.547 0.000 43.855 55.599 270.400 0.000 0.000 0.524 0.000 43.909 55.567 272.800 0.000 0.000 0.498 0.000 43.951 55.551 275.200 0.000 0.000 0.469 0.000 43.956 55.575 277.600 0.000 0.000 0.454 0.000 44.203 55.342 280.000 0.000 0.000 0.442 0.000 44.170 55.388 282.400 0.000 0.000 0.439 0.000 43.969 55.592 284.800 0.000 0.000 0.434 0.000 44.334 55.232 287.200 0.000 0.000 0.441 0.000 44.095 55.464 289.600 0.000 0.000 0.440 0.000 44.212 55.348 292.000 0.000 0.000 0.446 0.000 44.085 55.469 294.400 0.000 0.000 0.456 0.000 44.166 55.378 296.800 0.000 0.000 0.463 0.000 44.012 55.524 299.200 0.000 0.000 0.477 0.000 43.974 55.548 301.600 0.000 0.000 0.492 0.000 43.897 55.612 304.000 0.000 0.000 0.516 0.000 43.475 56.008 306.400 0.000 0.000 0.544 0.000 42.951 56.505 308.800 0.000 0.000 0.601 0.000 42.444 56.955 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 220.00 * 1 2 ET * 1.7962D-03 222.40 * 1 2 S * 1.4494D-03 224.80 * 1 2 S * 1.5982D-03 227.20 * 1 2 ET * 1.3421D-03 229.60 * 1 2 S * 1.6070D-03 232.00 * + +2 +T + + + + + + * 1.6386D-03 234.40 * 1 2 S * 1.8021D-03 236.80 * 1 2 S * 1.8337D-03 239.20 * 1 2 S * 1.7922D-03 241.60 * 1 2 ET * 1.8978D-03 244.00 * 1 2 S * 2.0082D-03 246.40 * 1 2 S * 1.3080D-03 248.80 * 1 2 ET * 1.3126D-03 251.20 * 1 2 S * 1.4028D-03 253.60 * 1 2 S * 1.0380D-03 256.00 * 1 + 2 + + + + + + + + * 7.7734D-04 258.40 * 1 2 S * 8.2954D-04 260.80 * 1 2 S * 8.9705D-04 263.20 * 1 2 S * 5.4796D-04 265.60 * 1 2 S * 6.2761D-04 268.00 * 1 2 S * 8.2127D-04 270.40 *1 2S * 6.9481D-04 272.80 *1 2 S * 5.0462D-04 275.20 *1 2S * 9.8685D-04 277.60 *1 2S * 8.3085D-04 280.00 *1 2ET + + + + + + + + + * 8.4452D-04 282.40 *1 2 S * 7.2531D-04 284.80 *1 2 S * 1.1759D-03 287.20 *1 2 S * 7.4286D-04 289.60 *1 2 S * 9.3329D-04 292.00 *1 2 S * 1.0984D-03 294.40 *1 2 S * 8.4633D-04 296.80 *1 2 S * 9.5365D-04 299.20 *1 2 S * 9.2679D-04 301.60 *1 2S * 1.0333D-03 304.00 *12S + + + + + + + + + * 1.0023D-03 306.40 * *T * 1.2232D-03 308.80 *2S * 1.3495D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 1.2680D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 220.000 0.000 0.000 0.189 0.000 31.973 67.838 222.400 0.000 0.000 0.185 0.000 32.049 67.767 224.800 0.000 0.000 0.180 0.000 32.102 67.718 227.200 0.000 0.000 0.177 0.000 32.148 67.675 229.600 0.000 0.000 0.175 0.000 32.120 67.705 232.000 0.000 0.000 0.173 0.000 32.157 67.671 234.400 0.000 0.000 0.172 0.000 32.108 67.721 236.800 0.000 0.000 0.172 0.000 32.055 67.773 239.200 0.000 0.000 0.173 0.000 32.027 67.800 241.600 0.000 0.000 0.176 0.000 31.999 67.826 244.000 0.000 0.000 0.180 0.000 31.936 67.884 246.400 0.000 0.000 0.186 0.000 31.882 67.932 248.800 0.000 0.000 0.193 0.000 31.800 68.007 251.200 0.000 0.000 0.202 0.000 31.738 68.060 253.600 0.000 0.000 0.213 0.000 31.610 68.176 256.000 0.000 0.000 0.225 0.000 31.476 68.299 258.400 0.000 0.000 0.236 0.000 31.476 68.288 260.800 0.000 0.000 0.244 0.000 31.280 68.476 263.200 0.000 0.000 0.244 0.000 31.284 68.472 265.600 0.000 0.000 0.241 0.000 31.337 68.422 268.000 0.000 0.000 0.229 0.000 31.444 68.327 270.400 0.000 0.000 0.219 0.000 31.486 68.295 272.800 0.000 0.000 0.208 0.000 31.517 68.275 275.200 0.000 0.000 0.196 0.000 31.514 68.290 277.600 0.000 0.000 0.190 0.000 31.727 68.082 280.000 0.000 0.000 0.185 0.000 31.695 68.120 282.400 0.000 0.000 0.184 0.000 31.517 68.299 284.800 0.000 0.000 0.182 0.000 31.837 67.981 287.200 0.000 0.000 0.185 0.000 31.629 68.187 289.600 0.000 0.000 0.184 0.000 31.731 68.084 292.000 0.000 0.000 0.187 0.000 31.621 68.192 294.400 0.000 0.000 0.191 0.000 31.695 68.115 296.800 0.000 0.000 0.194 0.000 31.562 68.244 299.200 0.000 0.000 0.200 0.000 31.532 68.268 301.600 0.000 0.000 0.206 0.000 31.467 68.327 304.000 0.000 0.000 0.216 0.000 31.104 68.680 306.400 0.000 0.000 0.227 0.000 30.654 69.119 308.800 0.000 0.000 0.250 0.000 30.228 69.522 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 220.00 * 1 2 S * 3.3895D-04 222.40 * 1 2 S *-3.1734D-04 224.80 * 1 2 S *-4.9360D-04 227.20 * 1 2 S *-1.2103D-06 229.60 * 1 2 S *-3.4626D-04 232.00 * 1 + + 2 +S + + + + + + *-5.3645D-04 234.40 * 1 2 S *-3.2928D-04 236.80 * 1 2 S *-2.2747D-04 239.20 * 1 2 S *-1.4978D-04 241.60 * 1 2 S *-1.4252D-04 244.00 * 1 2 S *-9.6990D-05 246.40 * 1 2 S * 4.1543D-04 248.80 * 1 2 S * 7.2630D-04 251.20 * 1 2 S * 5.9610D-04 253.60 * 1 2 S * 8.2831D-04 256.00 * 1 + 2 + + + + + + + + * 1.0196D-03 258.40 * 1 2 ET * 1.2821D-03 260.80 * 1 2 S * 6.5120D-04 263.20 * 1 2 S * 7.7016D-04 265.60 *1 2ET * 1.0053D-03 268.00 *1 2S * 5.6981D-04 270.40 *1 2S * 6.3397D-04 272.80 *1 2S * 7.0718D-04 275.20 *1 2ET * 6.7289D-04 277.60 *1 2S * 5.0686D-04 280.00 *1 2ET + + + + + + + + + * 9.6575D-04 282.40 *1 2S * 7.4130D-04 284.80 *1 2S * 5.5335D-04 287.20 *1 2S * 6.7865D-04 289.60 *1 2S * 6.1523D-04 292.00 *1 2S * 7.3282D-04 294.40 *1 2S * 6.2888D-04 296.80 *1 2S * 7.4636D-04 299.20 *1 2S * 6.0040D-04 301.60 *1 2S * 3.7542D-04 304.00 * S + + + + + + + + + * 3.5288D-04 306.40 * 2S * 1.8068D-04 308.80 *2S * 1.1034D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 6.2929D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 220.000 0.000 0.000 0.084 0.000 22.740 77.176 222.400 0.000 0.000 0.082 0.000 22.801 77.117 224.800 0.000 0.000 0.080 0.000 22.843 77.077 227.200 0.000 0.000 0.079 0.000 22.880 77.042 229.600 0.000 0.000 0.078 0.000 22.857 77.065 232.000 0.000 0.000 0.077 0.000 22.886 77.037 234.400 0.000 0.000 0.076 0.000 22.846 77.077 236.800 0.000 0.000 0.076 0.000 22.804 77.120 239.200 0.000 0.000 0.077 0.000 22.781 77.142 241.600 0.000 0.000 0.078 0.000 22.759 77.163 244.000 0.000 0.000 0.080 0.000 22.709 77.211 246.400 0.000 0.000 0.082 0.000 22.666 77.251 248.800 0.000 0.000 0.086 0.000 22.601 77.313 251.200 0.000 0.000 0.090 0.000 22.552 77.358 253.600 0.000 0.000 0.095 0.000 22.451 77.454 256.000 0.000 0.000 0.100 0.000 22.345 77.555 258.400 0.000 0.000 0.105 0.000 22.347 77.549 260.800 0.000 0.000 0.108 0.000 22.190 77.702 263.200 0.000 0.000 0.108 0.000 22.193 77.698 265.600 0.000 0.000 0.107 0.000 22.235 77.658 268.000 0.000 0.000 0.101 0.000 22.320 77.579 270.400 0.000 0.000 0.097 0.000 22.352 77.551 272.800 0.000 0.000 0.092 0.000 22.375 77.533 275.200 0.000 0.000 0.087 0.000 22.371 77.542 277.600 0.000 0.000 0.085 0.000 22.542 77.373 280.000 0.000 0.000 0.082 0.000 22.515 77.403 282.400 0.000 0.000 0.082 0.000 22.371 77.547 284.800 0.000 0.000 0.081 0.000 22.629 77.290 287.200 0.000 0.000 0.082 0.000 22.462 77.457 289.600 0.000 0.000 0.082 0.000 22.544 77.374 292.000 0.000 0.000 0.083 0.000 22.456 77.461 294.400 0.000 0.000 0.085 0.000 22.516 77.400 296.800 0.000 0.000 0.086 0.000 22.409 77.505 299.200 0.000 0.000 0.089 0.000 22.386 77.526 301.600 0.000 0.000 0.091 0.000 22.335 77.574 304.000 0.000 0.000 0.095 0.000 22.045 77.860 306.400 0.000 0.000 0.100 0.000 21.686 78.214 308.800 0.000 0.000 0.110 0.000 21.349 78.540 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 220.00 * 1 2 S *-1.5280D-03 222.40 * 1 2 TE *-8.4734D-04 224.80 * 1 2 S *-9.7275D-04 227.20 * 1 2 S *-1.3193D-03 229.60 * 1 2 S *-1.5123D-03 232.00 * 1 + + 2 +S + + + + + + *-1.2172D-03 234.40 * 1 2 S *-1.8098D-03 236.80 * 1 2 S *-1.9591D-03 239.20 * 1 2 S *-1.9364D-03 241.60 * 1 2 S *-1.7816D-03 244.00 * 1 2 S *-1.6669D-03 246.40 * 1 2 TE *-1.4691D-03 248.80 * 1 2 S *-1.4184D-03 251.20 * 1 2 S *-9.0008D-04 253.60 * 1 2 S *-5.8867D-04 256.00 * 1 + 2 + + + + + + + + *-7.4561D-04 258.40 * 1 2 S *-5.7383D-04 260.80 * 1 2 S *-6.0251D-04 263.20 *1 2S *-7.2869D-04 265.60 *1 2 S *-8.4107D-04 268.00 *1 2S *-9.1631D-04 270.40 * *E *-1.0811D-03 272.80 * 2S *-1.1431D-03 275.20 * 2S *-1.4721D-03 277.60 * 2S *-1.4687D-03 280.00 * 2S + + + + + + + + + *-1.7261D-03 282.40 * 2S *-1.4571D-03 284.80 * 2S *-1.6129D-03 287.20 * 2S *-1.3551D-03 289.60 * 2TE *-1.5415D-03 292.00 * 2TE *-1.5695D-03 294.40 * 2TE *-1.5760D-03 296.80 * 2S *-1.5139D-03 299.20 * 2S *-1.4301D-03 301.60 * 2S *-1.4215D-03 304.00 * 2S + + + + + + + + + *-1.3174D-03 306.40 * 2S *-1.3905D-03 308.80 *2S *-1.4586D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 1.4023D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 220.000 0.000 0.000 0.040 0.000 16.351 83.608 222.400 0.000 0.000 0.039 0.000 16.398 83.562 224.800 0.000 0.000 0.038 0.000 16.431 83.530 227.200 0.000 0.000 0.038 0.000 16.460 83.503 229.600 0.000 0.000 0.037 0.000 16.442 83.521 232.000 0.000 0.000 0.037 0.000 16.464 83.499 234.400 0.000 0.000 0.036 0.000 16.433 83.530 236.800 0.000 0.000 0.036 0.000 16.400 83.563 239.200 0.000 0.000 0.037 0.000 16.383 83.580 241.600 0.000 0.000 0.037 0.000 16.366 83.597 244.000 0.000 0.000 0.038 0.000 16.327 83.635 246.400 0.000 0.000 0.039 0.000 16.294 83.667 248.800 0.000 0.000 0.041 0.000 16.243 83.716 251.200 0.000 0.000 0.043 0.000 16.206 83.751 253.600 0.000 0.000 0.045 0.000 16.128 83.827 256.000 0.000 0.000 0.048 0.000 16.046 83.907 258.400 0.000 0.000 0.050 0.000 16.048 83.902 260.800 0.000 0.000 0.052 0.000 15.926 84.022 263.200 0.000 0.000 0.052 0.000 15.929 84.019 265.600 0.000 0.000 0.051 0.000 15.962 83.987 268.000 0.000 0.000 0.048 0.000 16.027 83.925 270.400 0.000 0.000 0.046 0.000 16.051 83.902 272.800 0.000 0.000 0.044 0.000 16.068 83.887 275.200 0.000 0.000 0.041 0.000 16.065 83.894 277.600 0.000 0.000 0.040 0.000 16.198 83.762 280.000 0.000 0.000 0.039 0.000 16.176 83.784 282.400 0.000 0.000 0.039 0.000 16.065 83.896 284.800 0.000 0.000 0.039 0.000 16.265 83.697 287.200 0.000 0.000 0.039 0.000 16.135 83.826 289.600 0.000 0.000 0.039 0.000 16.199 83.762 292.000 0.000 0.000 0.039 0.000 16.130 83.830 294.400 0.000 0.000 0.040 0.000 16.177 83.783 296.800 0.000 0.000 0.041 0.000 16.094 83.865 299.200 0.000 0.000 0.042 0.000 16.077 83.881 301.600 0.000 0.000 0.044 0.000 16.037 83.919 304.000 0.000 0.000 0.045 0.000 15.813 84.142 306.400 0.000 0.000 0.048 0.000 15.535 84.417 308.800 0.000 0.000 0.052 0.000 15.277 84.671