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 NAFTYLAZOXIN Ni-solí Jindøich Èapek METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* NI ABSENT NAFT ABSENT ABSENT ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 NI(1)NAFT(1).................. 6.5000 VARY VARY 2 NI(1)NAFT(2).................. 11.6000 VARY VARY 3 NI(1)NAFT(3).................. 16.9000 VARY VARY NUMBER OF METALS = 1 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... NAFT THE MOL. ABS. OF ALL OTHER COMPONENTS WILL BE FIXED THE FOLLOWING SPECIES AND/OR COMPLEXES HAVE FIXED (ZERO OR READ IN) MOL.ABS. NI MTL2 IS ABSENT LIG2 IS ABSENT *** BRONSTED CONSTANTS WILL BE CALCULATED *** NUMBER OF CYCLES DESIRED = 99 TEMPERATURE IS 25.0DEGREE C SPECIAL REGION COVERED IS 380.0 TO 650.0 AT 10.0 INTERVALS ABSORBANCE MATRIX FOR 14 SOLUTIONS AND 28 WAVELENGTHES SOLN. A B S O R B A N C E M E A S U R E D 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1 0.6141 0.6029 0.6077 0.6254 0.6526 0.6876 0.7347 0.7968 0.8734 0.9618 1.0446 1.0913 1.0716 0.9966 0.9041 0.7980 0.6580 0.4900 0.3290 0.1990 0.1096 0.0564 0.0283 0.0147 0.0079 0.0044 0.0024 0.0012 2 0.6078 0.5999 0.6091 0.6318 0.6639 0.7025 0.7500 0.8083 0.8768 0.9536 1.0240 1.0609 1.0368 0.9619 0.8699 0.7644 0.6287 0.4698 0.3190 0.1973 0.1135 0.0631 0.0355 0.0208 0.0126 0.0078 0.0049 0.0031 3 0.5987 0.5959 0.6115 0.6411 0.6799 0.7233 0.7707 0.8225 0.8782 0.9371 0.9892 1.0111 0.9804 0.9059 0.8145 0.7108 0.5825 0.4382 0.3034 0.1946 0.1196 0.0735 0.0465 0.0300 0.0194 0.0125 0.0081 0.0052 4 0.5916 0.5947 0.6176 0.6550 0.7012 0.7494 0.7961 0.8396 0.8797 0.9175 0.9470 0.9499 0.9091 0.8319 0.7402 0.6386 0.5208 0.3956 0.2812 0.1891 0.1251 0.0844 0.0579 0.0394 0.0262 0.0170 0.0111 0.0072 5 0.5897 0.6008 0.6329 0.6793 0.7331 0.7860 0.8307 0.8641 0.8865 0.9011 0.9055 0.8875 0.8338 0.7510 0.6565 0.5558 0.4507 0.3482 0.2583 0.1873 0.1368 0.1009 0.0734 0.0511 0.0337 0.0221 0.0147 0.0099 6 0.5935 0.6140 0.6560 0.7117 0.7729 0.8296 0.8721 0.8968 0.9051 0.9012 0.8841 0.8431 0.7694 0.6711 0.5651 0.4615 0.3650 0.2809 0.2128 0.1604 0.1230 0.0950 0.0716 0.0513 0.0351 0.0234 0.0157 0.0106 7 0.6000 0.6288 0.6795 0.7431 0.8106 0.8704 0.9125 0.9339 0.9364 0.9233 0.8928 0.8344 0.7423 0.6270 0.5080 0.3985 0.3054 0.2316 0.1764 0.1361 0.1071 0.0841 0.0637 0.0457 0.0311 0.0207 0.0137 0.0091 8 0.6043 0.6417 0.7014 0.7737 0.8489 0.9139 0.9584 0.9805 0.9817 0.9637 0.9226 0.8472 0.7345 0.5998 0.4660 0.3491 0.2561 0.1874 0.1396 0.1070 0.0842 0.0660 0.0498 0.0356 0.0242 0.0160 0.0106 0.0070 9 0.6040 0.6481 0.7154 0.7959 0.8796 0.9514 1.0011 1.0270 1.0296 1.0099 0.9604 0.8694 0.7376 0.5857 0.4400 0.3169 0.2225 0.1556 0.1113 0.0826 0.0635 0.0489 0.0364 0.0258 0.0175 0.0116 0.0076 0.0050 10 0.6022 0.6514 0.7243 0.8116 0.9027 0.9808 1.0358 1.0654 1.0696 1.0483 0.9912 0.8867 0.7394 0.5747 0.4208 0.2938 0.1986 0.1330 0.0909 0.0647 0.0481 0.0360 0.0264 0.0185 0.0126 0.0084 0.0056 0.0037 11 0.5970 0.6512 0.7302 0.8249 0.9244 1.0098 1.0706 1.1036 1.1084 1.0836 1.0163 0.8956 0.7320 0.5562 0.3969 0.2686 0.1746 0.1113 0.0720 0.0487 0.0348 0.0254 0.0184 0.0129 0.0088 0.0060 0.0040 0.0026 12 0.5960 0.6540 0.7375 0.8373 0.9417 1.0305 1.0929 1.1254 1.1282 1.0995 1.0244 0.8933 0.7205 0.5392 0.3781 0.2500 0.1576 0.0962 0.0589 0.0375 0.0254 0.0179 0.0128 0.0091 0.0062 0.0042 0.0028 0.0018 13 0.5954 0.6553 0.7405 0.8422 0.9483 1.0377 1.1001 1.1318 1.1333 1.1027 1.0246 0.8897 0.7138 0.5309 0.3695 0.2417 0.1500 0.0895 0.0530 0.0324 0.0211 0.0145 0.0103 0.0074 0.0052 0.0037 0.0027 0.0019 14 0.5914 0.6517 0.7373 0.8391 0.9448 1.0333 1.0946 1.1253 1.1261 1.0946 1.0157 0.8805 0.7049 0.5229 0.3625 0.2358 0.1450 0.0852 0.0492 0.0290 0.0182 0.0121 0.0084 0.0060 0.0044 0.0033 0.0026 0.0021 TRACE= 10.935957 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 28 COLUMNS AND 14 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 10.661247 10.661247 0.274710 27 0.100868 2 0.268912 10.930160 0.005798 26 0.014933 3 0.005554 10.935713 0.000244 25 0.003126 4 0.000224 10.935937 0.000021 24 0.000926 5 0.000017 10.935954 0.000004 23 0.000394 6 0.000003 10.935957 0.000001 22 0.000171 7 0.000001 10.935958 0.000000 21 0.000074 8 0.000000 10.935958 0.000000 20 0.000066 9 0.000000 10.935958 0.000000 19 0.000061 10 0.000000 10.935958 0.000000 18 0.000058 11 0.000000 10.935958 0.000000 17 0.000055 12 0.000000 10.935958 0.000000 16 0.000051 13 0.000000 10.935958 0.000000 15 0.000048 14 0.000000 10.935958 0.000000 14 0.000046 15 0.000000 10.935958 0.000000 13 0.000043 16 0.000000 10.935958 0.000000 12 0.000041 17 0.000000 10.935958 0.000000 11 0.000038 18 0.000000 10.935958 0.000000 10 0.000037 19 0.000000 10.935958 0.000000 9 0.000036 20 0.000000 10.935958 0.000000 8 0.000036 21 0.000000 10.935958 0.000000 7 0.000035 22 0.000000 10.935958 0.000000 6 0.000035 23 0.000000 10.935958 0.000000 5 0.000034 24 0.000000 10.935958 0.000000 4 0.000033 25 0.000000 10.935958 0.000000 3 0.000032 26 0.000000 10.935958 0.000000 2 0.000029 27 0.000000 10.935958 0.000000 1 0.000022 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 11 21 -0.003 22 -0.003 14 17 -0.003 22 0.003 TRACE= 10.935882 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 28 COLUMNS AND 14 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 10.661073 10.661073 0.274809 27 0.100887 2 0.269008 10.930081 0.005801 26 0.014937 3 0.005560 10.935641 0.000241 25 0.003104 4 0.000223 10.935864 0.000018 24 0.000861 5 0.000013 10.935878 0.000004 23 0.000435 6 0.000003 10.935881 0.000001 22 0.000254 7 0.000001 10.935882 0.000000 21 0.000150 8 0.000000 10.935882 0.000000 20 0.000102 9 0.000000 10.935882 0.000000 19 0.000073 10 0.000000 10.935882 0.000000 18 0.000067 11 0.000000 10.935882 0.000000 17 0.000062 12 0.000000 10.935882 0.000000 16 0.000056 13 0.000000 10.935882 0.000000 15 0.000052 14 0.000000 10.935882 0.000000 14 0.000048 15 0.000000 10.935882 0.000000 13 0.000043 16 0.000000 10.935882 0.000000 12 0.000041 17 0.000000 10.935882 0.000000 11 0.000038 18 0.000000 10.935882 0.000000 10 0.000036 19 0.000000 10.935882 0.000000 9 0.000033 20 0.000000 10.935882 0.000000 8 0.000032 21 0.000000 10.935882 0.000000 7 0.000030 22 0.000000 10.935882 0.000000 6 0.000029 23 0.000000 10.935882 0.000000 5 0.000027 24 0.000000 10.935882 0.000000 4 0.000024 25 0.000000 10.935882 0.000000 3 0.000020 26 0.000000 10.935882 0.000000 2 0.000019 27 0.000000 10.935882 0.000000 1 0.000018 KNOWN AND FIXED MOLAR ABSORPTIVITIES HEADING 1#REFERS TO THE SPECIES NI HEADING 2#REFERS TO THE SPECIES MTL2 IS ABSENT HEADING 4#REFERS TO THE SPECIES LIG2 IS ABSENT 1 2 4 380.00 0.0000D-01 0.0000D-01 0.0000D-01 390.00 0.0000D-01 0.0000D-01 0.0000D-01 400.00 0.0000D-01 0.0000D-01 0.0000D-01 410.00 0.0000D-01 0.0000D-01 0.0000D-01 420.00 0.0000D-01 0.0000D-01 0.0000D-01 430.00 0.0000D-01 0.0000D-01 0.0000D-01 440.00 0.0000D-01 0.0000D-01 0.0000D-01 450.00 0.0000D-01 0.0000D-01 0.0000D-01 460.00 0.0000D-01 0.0000D-01 0.0000D-01 470.00 0.0000D-01 0.0000D-01 0.0000D-01 480.00 0.0000D-01 0.0000D-01 0.0000D-01 490.00 0.0000D-01 0.0000D-01 0.0000D-01 500.00 0.0000D-01 0.0000D-01 0.0000D-01 510.00 0.0000D-01 0.0000D-01 0.0000D-01 520.00 0.0000D-01 0.0000D-01 0.0000D-01 530.00 0.0000D-01 0.0000D-01 0.0000D-01 540.00 0.0000D-01 0.0000D-01 0.0000D-01 550.00 0.0000D-01 0.0000D-01 0.0000D-01 560.00 0.0000D-01 0.0000D-01 0.0000D-01 570.00 0.0000D-01 0.0000D-01 0.0000D-01 580.00 0.0000D-01 0.0000D-01 0.0000D-01 590.00 0.0000D-01 0.0000D-01 0.0000D-01 600.00 0.0000D-01 0.0000D-01 0.0000D-01 610.00 0.0000D-01 0.0000D-01 0.0000D-01 620.00 0.0000D-01 0.0000D-01 0.0000D-01 630.00 0.0000D-01 0.0000D-01 0.0000D-01 640.00 0.0000D-01 0.0000D-01 0.0000D-01 650.00 0.0000D-01 0.0000D-01 0.0000D-01 1Titrace NAFTYLAZOXIN Ni-solí Jindøich Èapek COMPOSITION OF SOLUTIONS USED TO OBTAIN SPECTRA SPECTRUM METAL 1 METAL 2 LIGAND 1 LIGAND 2 PH PATHLENGTH L1/M1 L2/M1 L1/M2 L2/M2 H/L1 H/L2 NUMBER ------------- MOLES PER LITER ------------- (CMS.) ------------------CONCENTRATION RATIO------------------ 1 9.7820D-06 0.0000D-01 2.9700D-04 0.0000D-01 4.778 0.198 30.36 0.00 0.00 0.00 0.06********** 2 1.9560D-05 0.0000D-01 2.9700D-04 0.0000D-01 4.777 0.198 15.18 0.00 0.00 0.00 0.06********** 3 3.5210D-05 0.0000D-01 2.9700D-04 0.0000D-01 4.775 0.198 8.44 0.00 0.00 0.00 0.06********** 4 5.0860D-05 0.0000D-01 2.9700D-04 0.0000D-01 4.773 0.198 5.84 0.00 0.00 0.00 0.06********** 5 7.0430D-05 0.0000D-01 2.9700D-04 0.0000D-01 4.771 0.198 4.22 0.00 0.00 0.00 0.06********** 6 8.9990D-05 0.0000D-01 2.9700D-04 0.0000D-01 4.769 0.198 3.30 0.00 0.00 0.00 0.06********** 7 1.0960D-04 0.0000D-01 2.9700D-04 0.0000D-01 4.767 0.198 2.71 0.00 0.00 0.00 0.06********** 8 1.3690D-04 0.0000D-01 2.9700D-04 0.0000D-01 4.765 0.198 2.17 0.00 0.00 0.00 0.06********** 9 1.6630D-04 0.0000D-01 2.9700D-04 0.0000D-01 4.762 0.198 1.79 0.00 0.00 0.00 0.06********** 10 1.9560D-04 0.0000D-01 2.9700D-04 0.0000D-01 4.759 0.198 1.52 0.00 0.00 0.00 0.06********** 11 2.4450D-04 0.0000D-01 2.9700D-04 0.0000D-01 4.754 0.198 1.21 0.00 0.00 0.00 0.06********** 12 3.4240D-04 0.0000D-01 2.9700D-04 0.0000D-01 4.745 0.198 0.87 0.00 0.00 0.00 0.06********** 13 6.3580D-04 0.0000D-01 2.9700D-04 0.0000D-01 4.718 0.198 0.47 0.00 0.00 0.00 0.06********** 14 1.6140D-03 0.0000D-01 2.9700D-04 0.0000D-01 4.638 0.198 0.18 0.00 0.00 0.00 0.08********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.218414D+04 0.100272D+04 -0.197162D+02 CC = 0.100272D+04 0.658803D+03 -0.112280D+03 CC = -0.197162D+02 -0.112280D+03 0.291397D+03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.454153D+02 DE = 0.128011D-02 CK= -0.212752D+02 DE = 0.797467D-02 CK= 0.475969D+02 DE = 0.127820D-01 BC(INVERT) = 0.174212D-02 -0.281643D-02 -0.967341D-03 BC(INVERT) = -0.281643D-02 0.617784D-02 0.218985D-02 BC(INVERT) = -0.967341D-03 0.218985D-02 0.421007D-02 CORRELATION MATRIX 0.100000D+01 -0.858504D+00 0.100000D+01 -0.357187D+00 0.429390D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 2.1246D-01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 2.8504D-01 1 6.4348 0.0119 SHIFT= -0.0652 2 11.7007 0.0224 SHIFT= 0.1007 3 17.0977 0.0185 SHIFT= 0.1977 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.358014D+04 0.492067D+03 0.794981D+03 CC = 0.492067D+03 0.376810D+03 -0.200766D+03 CC = 0.794981D+03 -0.200766D+03 0.647344D+03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.439791D+02 DE = -0.289863D-01 CK= -0.260009D+02 DE = 0.322399D-02 CK= 0.464298D+02 DE = -0.436013D-02 BC(INVERT) = 0.115021D-02 -0.270094D-02 -0.225020D-02 BC(INVERT) = -0.270094D-02 0.952160D-02 0.626994D-02 BC(INVERT) = -0.225020D-02 0.626994D-02 0.625271D-02 CORRELATION MATRIX 0.100000D+01 -0.816154D+00 0.100000D+01 -0.839070D+00 0.812596D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 2.4940D-01 1 6.3499 0.0085 SHIFT= -0.0848 2 11.8630 0.0243 SHIFT= 0.1623 3 17.3240 0.0197 SHIFT= 0.2262 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.271206D+04 0.158935D+04 0.895978D+03 CC = 0.158935D+04 0.230343D+04 0.514731D+03 CC = 0.895978D+03 0.514731D+03 0.300128D+03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.192630D+03 DE = 0.347973D-01 CK= 0.104938D+03 DE = 0.186923D-01 CK= 0.667909D+02 DE = 0.124767D-01 BC(INVERT) = 0.283104D-01 -0.105057D-02 -0.827139D-01 BC(INVERT) = -0.105057D-02 0.742889D-03 0.186221D-02 BC(INVERT) = -0.827139D-01 0.186221D-02 0.247065D+00 OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)= 7.640E-01 CORRELATION MATRIX 0.100000D+01 -0.229082D+00 0.100000D+01 -0.989007D+00 0.137455D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 2.4340D-01 1 6.1686 0.0410 SHIFT= -0.1813 2 11.8630 0.0066 SHIFT= 0.0000 3 17.7060 0.1210 SHIFT= 0.3820 3 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.165159D+04 0.869849D+03 0.547565D+03 CC = 0.869849D+03 0.857126D+03 0.531371D+03 CC = 0.547565D+03 0.531371D+03 0.330641D+03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.628462D+02 DE = -0.602763D-02 CK= -0.449600D+02 DE = -0.111073D-01 CK= -0.291307D+02 DE = -0.652704D-02 BC(INVERT) = 0.140390D-02 0.449782D-02 -0.955337D-02 BC(INVERT) = 0.449782D-02 0.330402D+00 -0.538436D+00 BC(INVERT) = -0.955337D-02 -0.538436D+00 0.884161D+00 OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 5.474E-01 OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)=-9.477E-01 CORRELATION MATRIX 0.100000D+01 0.208839D+00 0.100000D+01 -0.271158D+00 -0.996200D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 5.0883D-02 1 6.1564 0.0019 SHIFT= -0.0122 2 12.1367 0.0292 SHIFT= 0.2737 3 17.2321 0.0478 SHIFT= -0.4739 4 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.416042D+04 0.956198D+02 -0.174092D+04 CC = 0.956198D+02 0.372817D+01 -0.419411D+02 CC = -0.174092D+04 -0.419411D+02 0.781526D+03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.994220D+02 DE = 0.187784D-01 CK= -0.366820D+01 DE = -0.144694D-02 CK= 0.611310D+02 DE = -0.959273D-02 BC(INVERT) = 0.358261D-02 -0.531636D-02 0.769527D-02 BC(INVERT) = -0.531636D-02 0.684767D+00 0.249058D-01 BC(INVERT) = 0.769527D-02 0.249058D-01 0.197580D-01 CORRELATION MATRIX 0.100000D+01 -0.107336D+00 0.100000D+01 0.914645D+00 0.214120D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 2.2524D-01 1 6.2902 0.0135 SHIFT= 0.1337 2 11.6759 0.1864 SHIFT= -0.4608 3 17.5835 0.0317 SHIFT= 0.3514 5 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.633979D+04 -0.335061D+04 0.225324D+04 CC = -0.335061D+04 0.177163D+04 -0.119112D+04 CC = 0.225324D+04 -0.119112D+04 0.801066D+03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.227793D+03 DE = -0.368686D-01 CK= 0.120165D+03 DE = 0.213495D-01 CK= -0.812001D+02 DE = -0.136552D-01 BC(INVERT) = 0.570637D+00 0.247945D+00 -0.123642D+01 BC(INVERT) = 0.247945D+00 0.194283D+01 0.219139D+01 BC(INVERT) = -0.123642D+01 0.219139D+01 0.673747D+01 OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)=-9.627E-01 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)=-2.108E+00 CORRELATION MATRIX 0.100000D+01 0.235482D+00 0.100000D+01 -0.630576D+00 0.605697D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.9666D-01 1 6.4946 0.1486 SHIFT= 0.2044 2 11.1946 0.2741 SHIFT= -0.4813 3 17.0835 0.5105 SHIFT= -0.5000 6 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.560349D+04 0.325080D+04 0.214926D+04 CC = 0.325080D+04 0.188604D+04 0.124705D+04 CC = 0.214926D+04 0.124705D+04 0.824778D+03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.199625D+03 DE = -0.415300D-01 CK= -0.115817D+03 DE = -0.243900D-01 CK= -0.771645D+02 DE = -0.159033D-01 BC(INVERT) = 0.412598D+01 -0.911870D+01 0.303558D+01 BC(INVERT) = -0.911870D+01 0.220425D+02 -0.956583D+01 BC(INVERT) = 0.303558D+01 -0.956583D+01 0.655427D+01 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 1 X(I)=-1.783E+00 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 5.554E+00 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)=-3.845E+00 CORRELATION MATRIX 0.100000D+01 -0.956178D+00 0.100000D+01 0.583735D+00 -0.795847D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.9669D-01 1 5.9946 0.3995 SHIFT= -0.5000 2 11.6946 0.9235 SHIFT= 0.5000 3 16.5835 0.5036 SHIFT= -0.5000 7 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.621205D+04 0.919471D+02 0.226293D+04 CC = 0.919471D+02 0.349253D+01 0.332507D+02 CC = 0.226293D+04 0.332507D+02 0.824657D+03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.185066D+03 DE = -0.371518D-01 CK= -0.132624D+01 DE = 0.225238D-02 CK= -0.683717D+02 DE = -0.134171D-01 BC(INVERT) = 0.461563D+00 -0.151085D+00 -0.126048D+01 BC(INVERT) = -0.151085D+00 0.514176D+00 0.393859D+00 BC(INVERT) = -0.126048D+01 0.393859D+00 0.344418D+01 OVERSHIFT, VARIABLE CONSTANT NO. 1 X(I)= 9.616E-01 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)=-2.736E+00 CORRELATION MATRIX 0.100000D+01 -0.310135D+00 0.100000D+01 -0.999714D+00 0.295966D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.2899D-01 1 6.4754 0.0876 SHIFT= 0.4808 2 12.0446 0.0925 SHIFT= 0.3500 3 16.0835 0.2394 SHIFT= -0.5000 8 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.412153D+00 -0.140368D-02 -0.624972D-03 CC = -0.140368D-02 0.140954D-01 -0.324173D-02 CC = -0.624972D-03 -0.324173D-02 0.197744D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.800134D-02 DE = 0.170399D-02 CK= -0.947842D-02 DE = -0.706834D-03 CK= 0.323907D-02 DE = 0.231705D-03 BC(INVERT) = 0.243141D+01 0.672357D+00 0.187068D+01 BC(INVERT) = 0.672357D+00 0.114067D+03 0.187209D+03 BC(INVERT) = 0.187068D+01 0.187209D+03 0.813196D+03 OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)= 8.446E-01 CORRELATION MATRIX 0.100000D+01 0.403729D-01 0.100000D+01 0.420700D-01 0.614679D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 4.4195D-03 1 6.4556 0.0069 SHIFT= -0.0198 2 11.5645 0.0472 SHIFT= -0.4802 3 16.5058 0.1260 SHIFT= 0.4223 9 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.169333D-01 -0.124607D-01 0.148804D-02 CC = -0.124607D-01 0.122128D-01 -0.369288D-02 CC = 0.148804D-02 -0.369288D-02 0.264553D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.264332D-04 DE = 0.181754D-03 CK= -0.980691D-03 DE = -0.605052D-03 CK= 0.935071D-03 DE = 0.307712D-03 BC(INVERT) = 0.121918D+04 0.179364D+04 0.181798D+04 BC(INVERT) = 0.179364D+04 0.278046D+04 0.287235D+04 BC(INVERT) = 0.181798D+04 0.287235D+04 0.336493D+04 CORRELATION MATRIX 0.100000D+01 0.974188D+00 0.100000D+01 0.897564D+00 0.939055D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 4.2955D-03 1 6.3643 0.1500 SHIFT= -0.0913 2 11.4761 0.2265 SHIFT= -0.0883 3 16.7873 0.2492 SHIFT= 0.2815 10 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.189871D-01 -0.103325D-01 -0.555537D-03 CC = -0.103325D-01 0.100083D-01 -0.291671D-02 CC = -0.555537D-03 -0.291671D-02 0.268015D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.251663D-03 DE = 0.420667D-04 CK= 0.920302D-05 DE = -0.582876D-03 CK= -0.165185D-03 DE = 0.335589D-03 BC(INVERT) = 0.730602D+03 0.116922D+04 0.142386D+04 BC(INVERT) = 0.116922D+04 0.201750D+04 0.243793D+04 BC(INVERT) = 0.142386D+04 0.243793D+04 0.332136D+04 CORRELATION MATRIX 0.100000D+01 0.963054D+00 0.100000D+01 0.914049D+00 0.941794D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 4.2905D-03 1 6.3237 0.1160 SHIFT= -0.0406 2 11.3863 0.1927 SHIFT= -0.0899 3 16.6194 0.2473 SHIFT= -0.1679 11 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.187352D-01 -0.105192D-01 -0.438635D-03 CC = -0.105192D-01 0.102576D-01 -0.299432D-02 CC = -0.438635D-03 -0.299432D-02 0.275681D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.440414D-04 DE = 0.461885D-04 CK= -0.208640D-06 DE = -0.583185D-03 CK= 0.437866D-04 DE = 0.334143D-03 BC(INVERT) = 0.711005D+03 0.111600D+04 0.132528D+04 BC(INVERT) = 0.111600D+04 0.189443D+04 0.223521D+04 BC(INVERT) = 0.132528D+04 0.223521D+04 0.300138D+04 CORRELATION MATRIX 0.100000D+01 0.961587D+00 0.100000D+01 0.907212D+00 0.937385D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 4.2899D-03 1 6.3502 0.1144 SHIFT= 0.0265 2 11.4346 0.1867 SHIFT= 0.0483 3 16.6920 0.2350 SHIFT= 0.0726 12 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.186578D-01 -0.104947D-01 -0.384045D-03 CC = -0.104947D-01 0.102018D-01 -0.298127D-02 CC = -0.384045D-03 -0.298127D-02 0.270462D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.285397D-04 DE = 0.490857D-04 CK= -0.347731D-05 DE = -0.582398D-03 CK= -0.155130D-04 DE = 0.333051D-03 BC(INVERT) = 0.731947D+03 0.115557D+04 0.137770D+04 BC(INVERT) = 0.115557D+04 0.196897D+04 0.233445D+04 BC(INVERT) = 0.137770D+04 0.233445D+04 0.313860D+04 CORRELATION MATRIX 0.100000D+01 0.962580D+00 0.100000D+01 0.908965D+00 0.939069D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 4.2899D-03 1 6.3457 0.1161 SHIFT= -0.0045 2 11.4245 0.1904 SHIFT= -0.0101 3 16.6745 0.2403 SHIFT= -0.0175 13 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.186343D-01 -0.105023D-01 -0.381018D-03 CC = -0.105023D-01 0.102160D-01 -0.298538D-02 CC = -0.381018D-03 -0.298538D-02 0.271309D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.488790D-05 DE = 0.489731D-04 CK= 0.458241D-06 DE = -0.582106D-03 CK= 0.404637D-05 DE = 0.332868D-03 BC(INVERT) = 0.729421D+03 0.114940D+04 0.136719D+04 BC(INVERT) = 0.114940D+04 0.195546D+04 0.231313D+04 BC(INVERT) = 0.136719D+04 0.231313D+04 0.310586D+04 CORRELATION MATRIX 0.100000D+01 0.962402D+00 0.100000D+01 0.908339D+00 0.938608D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 4.2898D-03 1 6.3482 0.1159 SHIFT= 0.0025 2 11.4291 0.1897 SHIFT= 0.0046 3 16.6815 0.2391 SHIFT= 0.0069 14 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.186281D-01 -0.105009D-01 -0.375625D-03 CC = -0.105009D-01 0.102117D-01 -0.298445D-02 CC = -0.375625D-03 -0.298445D-02 0.270823D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.277545D-05 DE = 0.492767D-04 CK= -0.384784D-06 DE = -0.582077D-03 CK= -0.151034D-05 DE = 0.332783D-03 BC(INVERT) = 0.731432D+03 0.115321D+04 0.137228D+04 BC(INVERT) = 0.115321D+04 0.196266D+04 0.232278D+04 BC(INVERT) = 0.137228D+04 0.232278D+04 0.311927D+04 CORRELATION MATRIX 0.100000D+01 0.962497D+00 0.100000D+01 0.908508D+00 0.938772D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 4.2898D-03 1 6.3477 0.1160 SHIFT= -0.0005 2 11.4281 0.1900 SHIFT= -0.0011 3 16.6797 0.2396 SHIFT= -0.0018 15 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.186262D-01 -0.105015D-01 -0.375611D-03 CC = -0.105015D-01 0.102129D-01 -0.298481D-02 CC = -0.375611D-03 -0.298481D-02 0.270915D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.528973D-06 DE = 0.492511D-04 CK= 0.578304D-07 DE = -0.582047D-03 CK= 0.407724D-06 DE = 0.332769D-03 BC(INVERT) = 0.731136D+03 0.115253D+04 0.137117D+04 BC(INVERT) = 0.115253D+04 0.196120D+04 0.232055D+04 BC(INVERT) = 0.137117D+04 0.232055D+04 0.311589D+04 CORRELATION MATRIX 0.100000D+01 0.962478D+00 0.100000D+01 0.908447D+00 0.938725D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 4.2898D-03 1 6.3480 0.1160 SHIFT= 0.0002 2 11.4285 0.1900 SHIFT= 0.0004 3 16.6803 0.2395 SHIFT= 0.0007 16 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 16 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 14 SOLUTIONS AND 28 WAVELENGTHES SOLN. A B S O R B A N C E S M O O T H E D 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1 0.6141 0.6029 0.6077 0.6254 0.6526 0.6876 0.7347 0.7968 0.8734 0.9618 1.0446 1.0913 1.0716 0.9966 0.9041 0.7980 0.6580 0.4900 0.3290 0.1990 0.1096 0.0564 0.0283 0.0147 0.0079 0.0044 0.0024 0.0012 2 0.6078 0.5999 0.6091 0.6318 0.6639 0.7025 0.7500 0.8083 0.8768 0.9536 1.0240 1.0609 1.0368 0.9619 0.8699 0.7644 0.6287 0.4698 0.3190 0.1973 0.1135 0.0631 0.0355 0.0208 0.0126 0.0078 0.0049 0.0031 3 0.5987 0.5959 0.6115 0.6411 0.6799 0.7233 0.7707 0.8225 0.8782 0.9371 0.9892 1.0111 0.9804 0.9059 0.8145 0.7108 0.5825 0.4382 0.3034 0.1946 0.1196 0.0735 0.0465 0.0300 0.0194 0.0125 0.0081 0.0052 4 0.5916 0.5947 0.6176 0.6550 0.7012 0.7494 0.7961 0.8396 0.8797 0.9175 0.9470 0.9499 0.9091 0.8319 0.7402 0.6386 0.5208 0.3956 0.2812 0.1891 0.1251 0.0844 0.0579 0.0394 0.0262 0.0170 0.0111 0.0072 5 0.5897 0.6008 0.6329 0.6793 0.7331 0.7860 0.8307 0.8641 0.8865 0.9011 0.9055 0.8875 0.8338 0.7510 0.6565 0.5558 0.4507 0.3482 0.2583 0.1873 0.1368 0.1009 0.0734 0.0511 0.0337 0.0221 0.0147 0.0099 6 0.5935 0.6140 0.6560 0.7117 0.7729 0.8296 0.8721 0.8968 0.9051 0.9012 0.8841 0.8431 0.7694 0.6711 0.5651 0.4615 0.3650 0.2809 0.2128 0.1604 0.1230 0.0950 0.0716 0.0513 0.0351 0.0234 0.0157 0.0106 7 0.6000 0.6288 0.6795 0.7431 0.8106 0.8704 0.9125 0.9339 0.9364 0.9233 0.8928 0.8344 0.7423 0.6270 0.5080 0.3985 0.3054 0.2316 0.1764 0.1361 0.1071 0.0841 0.0637 0.0457 0.0311 0.0207 0.0137 0.0091 8 0.6043 0.6417 0.7014 0.7737 0.8489 0.9139 0.9584 0.9805 0.9817 0.9637 0.9226 0.8472 0.7345 0.5998 0.4660 0.3491 0.2561 0.1874 0.1396 0.1070 0.0842 0.0660 0.0498 0.0356 0.0242 0.0160 0.0106 0.0070 9 0.6040 0.6481 0.7154 0.7959 0.8796 0.9514 1.0011 1.0270 1.0296 1.0099 0.9604 0.8694 0.7376 0.5857 0.4400 0.3169 0.2225 0.1556 0.1113 0.0826 0.0635 0.0489 0.0364 0.0258 0.0175 0.0116 0.0076 0.0050 10 0.6022 0.6514 0.7243 0.8116 0.9027 0.9808 1.0358 1.0654 1.0696 1.0483 0.9912 0.8867 0.7394 0.5747 0.4208 0.2938 0.1986 0.1330 0.0909 0.0647 0.0481 0.0360 0.0264 0.0185 0.0126 0.0084 0.0056 0.0037 11 0.5970 0.6512 0.7302 0.8249 0.9244 1.0098 1.0706 1.1036 1.1084 1.0836 1.0163 0.8956 0.7320 0.5562 0.3969 0.2686 0.1746 0.1113 0.0720 0.0487 0.0320 0.0226 0.0184 0.0129 0.0088 0.0060 0.0040 0.0026 12 0.5960 0.6540 0.7375 0.8373 0.9417 1.0305 1.0929 1.1254 1.1282 1.0995 1.0244 0.8933 0.7205 0.5392 0.3781 0.2500 0.1576 0.0962 0.0589 0.0375 0.0254 0.0179 0.0128 0.0091 0.0062 0.0042 0.0028 0.0018 13 0.5954 0.6553 0.7405 0.8422 0.9483 1.0377 1.1001 1.1318 1.1333 1.1027 1.0246 0.8897 0.7138 0.5309 0.3695 0.2417 0.1500 0.0895 0.0530 0.0324 0.0211 0.0145 0.0103 0.0074 0.0052 0.0037 0.0027 0.0019 14 0.5914 0.6517 0.7373 0.8391 0.9448 1.0333 1.0946 1.1253 1.1261 1.0946 1.0157 0.8805 0.7049 0.5229 0.3625 0.2358 0.1422 0.0852 0.0492 0.0290 0.0182 0.0149 0.0084 0.0060 0.0044 0.0033 0.0026 0.0021 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 14 SOLUTIONS AND 28 WAVELENGTHES SOLN. R E S I D U A L S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1 -0.0055 -0.0061 -0.0063 -0.0057 -0.0043 -0.0026 -0.0006 0.0012 0.0023 0.0025 0.0026 0.0031 0.0049 0.0080 0.0102 0.0106 0.0092 0.0071 0.0050 0.0029 0.0015 0.0011 0.0014 0.0012 0.0011 0.0008 0.0006 0.0005 2 -0.0017 -0.0019 -0.0021 -0.0022 -0.0019 -0.0015 -0.0010 -0.0006 -0.0005 -0.0007 -0.0007 -0.0008 -0.0002 0.0008 0.0017 0.0022 0.0023 0.0021 0.0018 0.0013 0.0010 0.0008 0.0007 0.0005 0.0003 0.0001 0.0000 -0.0001 3 0.0034 0.0041 0.0045 0.0046 0.0042 0.0034 0.0023 0.0009 -0.0007 -0.0020 -0.0037 -0.0054 -0.0075 -0.0100 -0.0113 -0.0113 -0.0094 -0.0067 -0.0040 -0.0015 0.0000 0.0004 0.0001 -0.0002 -0.0004 -0.0003 -0.0003 -0.0002 4 0.0067 0.0075 0.0076 0.0070 0.0054 0.0034 0.0014 0.0000 -0.0002 0.0007 0.0018 0.0024 0.0009 -0.0024 -0.0052 -0.0063 -0.0057 -0.0047 -0.0034 -0.0018 -0.0008 -0.0009 -0.0013 -0.0013 -0.0012 -0.0007 -0.0004 -0.0002 5 0.0044 0.0048 0.0048 0.0041 0.0027 0.0008 -0.0011 -0.0022 -0.0020 -0.0008 0.0009 0.0014 0.0001 -0.0029 -0.0060 -0.0072 -0.0082 -0.0087 -0.0087 -0.0087 -0.0081 -0.0068 -0.0056 -0.0037 -0.0019 -0.0011 -0.0008 -0.0006 6 -0.0015 -0.0021 -0.0027 -0.0033 -0.0039 -0.0046 -0.0051 -0.0054 -0.0055 -0.0057 -0.0050 -0.0029 0.0003 0.0035 0.0056 0.0062 0.0058 0.0056 0.0049 0.0043 0.0039 0.0034 0.0023 0.0015 0.0007 0.0004 0.0002 0.0001 7 -0.0051 -0.0054 -0.0054 -0.0048 -0.0035 -0.0017 0.0000 0.0011 0.0011 0.0002 -0.0007 -0.0008 0.0005 0.0032 0.0054 0.0061 0.0059 0.0054 0.0047 0.0039 0.0034 0.0031 0.0028 0.0021 0.0014 0.0009 0.0007 0.0006 8 -0.0044 -0.0045 -0.0039 -0.0025 0.0001 0.0030 0.0062 0.0087 0.0098 0.0100 0.0085 0.0059 0.0038 0.0032 0.0036 0.0037 0.0034 0.0025 0.0018 0.0009 0.0001 -0.0002 0.0005 0.0004 0.0003 0.0002 0.0002 0.0001 9 -0.0014 -0.0014 -0.0013 -0.0006 0.0006 0.0021 0.0036 0.0046 0.0050 0.0048 0.0034 0.0014 -0.0002 -0.0006 -0.0003 0.0003 0.0008 0.0007 0.0006 0.0005 -0.0002 -0.0005 0.0004 0.0003 0.0002 0.0002 0.0002 0.0001 10 0.0013 0.0011 0.0009 0.0004 -0.0003 -0.0011 -0.0020 -0.0029 -0.0035 -0.0040 -0.0041 -0.0040 -0.0035 -0.0030 -0.0023 -0.0015 -0.0005 -0.0001 0.0003 0.0008 0.0002 0.0000 0.0007 0.0006 0.0004 0.0002 0.0001 0.0000 11 0.0057 0.0058 0.0054 0.0040 0.0014 -0.0017 -0.0049 -0.0073 -0.0084 -0.0078 -0.0056 -0.0025 -0.0004 -0.0005 -0.0018 -0.0027 -0.0030 -0.0028 -0.0023 -0.0018 0.0005 0.0007 -0.0014 -0.0011 -0.0008 -0.0006 -0.0004 -0.0003 12 0.0025 0.0031 0.0032 0.0027 0.0016 0.0000 -0.0014 -0.0020 -0.0017 -0.0008 0.0008 0.0021 0.0018 -0.0003 -0.0029 -0.0045 -0.0058 -0.0052 -0.0048 -0.0041 -0.0041 -0.0031 -0.0027 -0.0021 -0.0014 -0.0008 -0.0004 -0.0002 13 -0.0029 -0.0028 -0.0026 -0.0023 -0.0019 -0.0015 -0.0011 -0.0008 -0.0006 -0.0009 -0.0015 -0.0021 -0.0024 -0.0021 -0.0017 -0.0012 -0.0021 -0.0008 -0.0008 -0.0008 -0.0009 0.0004 -0.0004 -0.0003 -0.0002 -0.0001 0.0000 0.0001 14 -0.0015 -0.0020 -0.0021 -0.0014 0.0000 0.0019 0.0038 0.0049 0.0050 0.0045 0.0033 0.0020 0.0019 0.0032 0.0049 0.0057 0.0072 0.0055 0.0049 0.0041 0.0035 0.0017 0.0027 0.0020 0.0013 0.0008 0.0005 0.0002 ***************************************************************************************************************************** STATISTICAL ANALYSIS OF RESIDUALS - - - EACH SPECTRUM HAS 25 DEGREES OF FREEDOM SOLN. ARITH. MEAN MEAN DEVIAT. STAND. DEV. VARIANCE SKEWNESS CURTOSIS ERROR SQ.SUM RFACTOR 1 1.67107D-03 3.88881D-03 5.20385D-03 2.70801D-05 9.47291D-01 2.40736D+00 6.77002D-04 7.51821D-03 2 -1.38224D-05 1.12940D-03 1.42400D-03 2.02778D-06 4.79491D-02 1.78433D+00 5.06945D-05 2.08884D-03 3 -1.67004D-03 3.65899D-03 5.34511D-03 2.85702D-05 -1.38762D+00 2.87544D+00 7.14256D-04 8.04354D-03 4 2.96683D-04 2.90011D-03 4.04218D-03 1.63393D-05 5.96775D-01 2.38091D+00 4.08481D-04 6.27725D-03 5 -2.18313D-03 3.89785D-03 5.12938D-03 2.63105D-05 -1.14018D+00 2.03888D+00 6.57763D-04 8.17914D-03 6 3.04564D-05 3.45177D-03 4.18870D-03 1.75452D-05 5.70285D-02 1.44911D+00 4.38630D-04 6.78348D-03 7 8.91866D-04 2.85255D-03 3.69068D-03 1.36211D-05 3.52221D-01 1.82615D+00 3.40528D-04 5.92645D-03 8 2.18732D-03 3.29649D-03 4.73617D-03 2.24313D-05 1.38147D+00 2.76042D+00 5.60782D-04 7.43271D-03 9 8.35449D-04 1.29227D-03 2.09143D-03 4.37409D-06 1.85374D+00 4.05614D+00 1.09352D-04 3.19579D-03 10 -9.25354D-04 1.41936D-03 2.08868D-03 4.36257D-06 -1.54592D+00 2.71621D+00 1.09064D-04 3.12312D-03 11 -1.23549D-03 2.91346D-03 4.02019D-03 1.61620D-05 -7.84098D-01 2.55795D+00 4.04049D-04 5.90245D-03 12 -1.08584D-03 2.36014D-03 2.99370D-03 8.96222D-06 -9.84163D-01 1.98145D+00 2.24055D-04 4.35339D-03 13 -1.24130D-03 1.27084D-03 1.63519D-03 2.67384D-06 -1.33327D+00 1.92115D+00 6.68459D-05 2.37287D-03 14 2.44213D-03 2.94376D-03 3.66644D-03 1.34428D-05 1.26300D+00 1.86211D+00 3.36070D-04 5.35743D-03 ***************************************************************************************************************************** 392 1.53738D-12 2.66256D-03 4.28985D-03 1.84028D-05 -4.81655D-02 2.57105D+00 5.09757D-03 5.56145D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 1.0401E-11 0.0000E-01 2.6787E-04 0.0000E-01 SOLN. 2 2.9276E-11 0.0000E-01 2.3880E-04 0.0000E-01 SOLN. 3 1.0009E-10 0.0000E-01 1.9245E-04 0.0000E-01 SOLN. 4 3.2457E-10 0.0000E-01 1.4650E-04 0.0000E-01 SOLN. 5 1.8554E-09 0.0000E-01 9.0544E-05 0.0000E-01 SOLN. 6 2.2365E-08 0.0000E-01 4.1663E-05 0.0000E-01 SOLN. 7 3.1278E-07 0.0000E-01 1.6975E-05 0.0000E-01 SOLN. 8 2.0763E-06 0.0000E-01 8.3344E-06 0.0000E-01 SOLN. 9 6.0906E-06 0.0000E-01 5.2811E-06 0.0000E-01 SOLN. 10 1.2510E-05 0.0000E-01 3.7470E-06 0.0000E-01 SOLN. 11 2.9426E-05 0.0000E-01 2.3429E-06 0.0000E-01 SOLN. 12 8.7851E-05 0.0000E-01 1.1194E-06 0.0000E-01 SOLN. 13 3.5190E-04 0.0000E-01 3.4670E-07 0.0000E-01 SOLN. 14 1.3207E-03 0.0000E-01 9.8495E-08 0.0000E-01 NSPECIES 1 2 3 SOLN. 1 6.2080E-09 2.0018E-07 9.5756E-06 SOLN. 2 1.5578E-08 4.4782E-07 1.9097E-05 SOLN. 3 4.2920E-08 9.9435E-07 3.4173E-05 SOLN. 4 1.0595E-07 1.8686E-06 4.8885E-05 SOLN. 5 3.7434E-07 4.0803E-06 6.5974E-05 SOLN. 6 2.0763E-06 1.0414E-05 7.7478E-05 SOLN. 7 1.1831E-05 2.4175E-05 7.3281E-05 SOLN. 8 3.8559E-05 3.8687E-05 5.7578E-05 SOLN. 9 7.1672E-05 4.5566E-05 4.2972E-05 SOLN. 10 1.0445E-04 4.7114E-05 3.1525E-05 SOLN. 11 1.5362E-04 4.3327E-05 1.8128E-05 SOLN. 12 2.1912E-04 2.9527E-05 5.9022E-06 SOLN. 13 2.7185E-04 1.1346E-05 7.0247E-07 SOLN. 14 2.8985E-04 3.4367E-06 6.0448E-08 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES NI(1)NAFT(1) HEADING 2#REFERS TO THE SPECIES NI(1)NAFT(2) HEADING 3#REFERS TO THE SPECIES NI(1)NAFT(3) HEADING 4#REFERS TO THE SPECIES NAFT WAVELENGTH 1 2 3 4 380.00 1.0011D+04 2.1723D+04 2.9813D+04 1.0394D+04 390.00 1.1027D+04 2.4006D+04 3.0916D+04 1.0129D+04 400.00 1.2480D+04 2.7072D+04 3.3166D+04 1.0133D+04 410.00 1.4223D+04 3.0518D+04 3.6119D+04 1.0370D+04 420.00 1.6048D+04 3.3983D+04 3.9325D+04 1.0791D+04 430.00 1.7588D+04 3.6869D+04 4.2233D+04 1.1378D+04 440.00 1.8664D+04 3.8890D+04 4.4210D+04 1.2232D+04 450.00 1.9203D+04 4.0157D+04 4.4984D+04 1.3408D+04 460.00 1.9213D+04 4.0615D+04 4.4661D+04 1.4884D+04 470.00 1.8662D+04 4.0110D+04 4.3558D+04 1.6594D+04 480.00 1.7291D+04 3.7968D+04 4.1943D+04 1.8216D+04 490.00 1.4967D+04 3.3457D+04 3.9550D+04 1.9195D+04 500.00 1.1985D+04 2.6676D+04 3.6060D+04 1.8988D+04 510.00 8.9294D+03 1.8917D+04 3.1626D+04 1.7796D+04 520.00 6.2495D+03 1.1850D+04 2.6693D+04 1.6276D+04 530.00 4.1217D+03 6.5088D+03 2.1721D+04 1.4465D+04 540.00 2.5592D+03 3.0681D+03 1.7256D+04 1.1960D+04 550.00 1.5637D+03 8.7799D+02 1.3738D+04 8.8809D+03 560.00 9.3949D+02 -1.3740D+02 1.1009D+04 5.9038D+03 570.00 5.8036D+02 -5.0974D+02 8.9137D+03 3.4883D+03 580.00 3.8464D+02 -7.5553D+02 7.3791D+03 1.8321D+03 590.00 2.9773D+02 -9.2466D+02 6.0657D+03 8.6759D+02 600.00 1.9999D+02 -7.0984D+02 4.6944D+03 3.9229D+02 610.00 1.4635D+02 -5.8072D+02 3.4202D+03 1.7867D+02 620.00 1.0424D+02 -4.1738D+02 2.3437D+03 8.5733D+01 630.00 7.5131D+01 -2.9387D+02 1.5656D+03 4.2432D+01 640.00 5.6268D+01 -2.2603D+02 1.0545D+03 1.9334D+01 650.00 4.2159D+01 -1.8134D+02 7.1689D+02 5.8427D+00 1Titrace NAFTYLAZOXIN Ni-solí Jindøich Èapek STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 3 4 380.00 1.1635D+01 7.7668D+01 4.3552D+01 1.2132D+01 390.00 1.2719D+01 8.4908D+01 4.7611D+01 1.3262D+01 400.00 1.2736D+01 8.5015D+01 4.7671D+01 1.3279D+01 410.00 1.1242D+01 7.5045D+01 4.2081D+01 1.1722D+01 420.00 8.5482D+00 5.7063D+01 3.1997D+01 8.9130D+00 430.00 7.2243D+00 4.8225D+01 2.7042D+01 7.5326D+00 440.00 9.2811D+00 6.1955D+01 3.4741D+01 9.6772D+00 450.00 1.2073D+01 8.0593D+01 4.5192D+01 1.2588D+01 460.00 1.3351D+01 8.9122D+01 4.9974D+01 1.3921D+01 470.00 1.3143D+01 8.7737D+01 4.9198D+01 1.3704D+01 480.00 1.1287D+01 7.5348D+01 4.2251D+01 1.1769D+01 490.00 9.0902D+00 6.0681D+01 3.4026D+01 9.4782D+00 500.00 8.8676D+00 5.9195D+01 3.3193D+01 9.2461D+00 510.00 1.2346D+01 8.2415D+01 4.6213D+01 1.2873D+01 520.00 1.6416D+01 1.0959D+02 6.1449D+01 1.7117D+01 530.00 1.7839D+01 1.1908D+02 6.6774D+01 1.8600D+01 540.00 1.7194D+01 1.1478D+02 6.4360D+01 1.7928D+01 550.00 1.4626D+01 9.7635D+01 5.4748D+01 1.5250D+01 560.00 1.2307D+01 8.2153D+01 4.6066D+01 1.2832D+01 570.00 1.0323D+01 6.8908D+01 3.8639D+01 1.0763D+01 580.00 9.0917D+00 6.0690D+01 3.4032D+01 9.4797D+00 590.00 7.3836D+00 4.9288D+01 2.7638D+01 7.6987D+00 600.00 6.5418D+00 4.3669D+01 2.4487D+01 6.8210D+00 610.00 4.7128D+00 3.1460D+01 1.7641D+01 4.9139D+00 620.00 2.9464D+00 1.9669D+01 1.1029D+01 3.0722D+00 630.00 1.8785D+00 1.2540D+01 7.0316D+00 1.9587D+00 640.00 1.2533D+00 8.3663D+00 4.6913D+00 1.3068D+00 650.00 8.5027D-01 5.6759D+00 3.1827D+00 8.8656D-01 1Titrace NAFTYLAZOXIN Ni-solí Jindøich Èapek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