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 NAFTYLAZOXINU Cd-solí Jindøich Èapek METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* CD ABSENT NAFT ABSENT ABSENT ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 CD(1)NAFT(1).................. 5.3100 VARY VARY 2 CD(1)NAFT(2).................. 10.0700 VARY VARY 3 CD(1)NAFT(3).................. 15.0700 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. CD MTL2 IS ABSENT LIG2 IS ABSENT *** BRONSTED CONSTANTS WILL BE CALCULATED *** NUMBER OF CYCLES DESIRED = 99 TEMPERATURE IS 25.0DEGREE C SPECIAL REGION COVERED IS 380.0 TO 650.0 AT 10.0 INTERVALS ABSORBANCE MATRIX FOR 15 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 0.6058 0.5935 0.6067 0.6338 0.6601 0.6877 0.7254 0.7924 0.8824 0.9703 1.0606 1.1346 1.1180 1.0031 0.8784 0.8096 0.7329 0.5612 0.3424 0.1785 0.0847 0.0388 0.0182 0.0091 0.0051 0.0030 0.0017 0.0010 2 0.5909 0.5848 0.6056 0.6417 0.6766 0.7076 0.7413 0.7956 0.8690 0.9399 1.0129 1.0744 1.0552 0.9458 0.8301 0.7609 0.6832 0.5194 0.3162 0.1663 0.0810 0.0389 0.0193 0.0102 0.0059 0.0036 0.0021 0.0013 3 0.5811 0.5788 0.6043 0.6460 0.6861 0.7193 0.7505 0.7969 0.8601 0.9202 0.9823 1.0345 1.0130 0.9090 0.7978 0.7287 0.6508 0.4924 0.2997 0.1585 0.0785 0.0387 0.0199 0.0106 0.0061 0.0037 0.0021 0.0012 4 0.5723 0.5743 0.6046 0.6521 0.6975 0.7330 0.7613 0.7995 0.8521 0.9012 0.9520 0.9932 0.9698 0.8713 0.7643 0.6950 0.6171 0.4650 0.2832 0.1515 0.0769 0.0394 0.0211 0.0118 0.0070 0.0043 0.0027 0.0016 5 0.5638 0.5697 0.6047 0.6576 0.7079 0.7454 0.7708 0.8014 0.8437 0.8829 0.9222 0.9541 0.9281 0.8348 0.7314 0.6622 0.5841 0.4383 0.2674 0.1447 0.0751 0.0399 0.0221 0.0127 0.0076 0.0048 0.0029 0.0017 6 0.5478 0.5622 0.6071 0.6709 0.7308 0.7721 0.7913 0.8060 0.8275 0.8474 0.8639 0.8734 0.8426 0.7573 0.6609 0.5916 0.5137 0.3824 0.2353 0.1318 0.0730 0.0420 0.0251 0.0152 0.0095 0.0062 0.0039 0.0025 7 0.5291 0.5578 0.6191 0.7001 0.7752 0.8217 0.8315 0.8220 0.8116 0.7997 0.7811 0.7554 0.7075 0.6285 0.5408 0.4686 0.3925 0.2896 0.1850 0.1130 0.0709 0.0463 0.0306 0.0201 0.0134 0.0092 0.0064 0.0046 8 0.5258 0.5572 0.6209 0.7049 0.7825 0.8300 0.8385 0.8251 0.8098 0.7931 0.7689 0.7369 0.6849 0.6058 0.5185 0.4451 0.3696 0.2721 0.1750 0.1081 0.0688 0.0451 0.0296 0.0190 0.0122 0.0080 0.0052 0.0033 9 0.5246 0.5596 0.6276 0.7156 0.7965 0.8453 0.8520 0.8337 0.8122 0.7889 0.7569 0.7154 0.6572 0.5762 0.4886 0.4128 0.3383 0.2483 0.1621 0.1027 0.0669 0.0446 0.0296 0.0191 0.0123 0.0079 0.0050 0.0031 10 0.5251 0.5628 0.6340 0.7251 0.8083 0.8583 0.8638 0.8425 0.8170 0.7895 0.7521 0.7036 0.6400 0.5565 0.4676 0.3899 0.3153 0.2311 0.1526 0.0983 0.0651 0.0439 0.0292 0.0189 0.0122 0.0080 0.0052 0.0033 11 0.5256 0.5660 0.6402 0.7347 0.8209 0.8724 0.8770 0.8529 0.8235 0.7917 0.7491 0.6939 0.6244 0.5381 0.4473 0.3675 0.2930 0.2141 0.1429 0.0933 0.0625 0.0423 0.0282 0.0184 0.0119 0.0078 0.0051 0.0033 12 0.5288 0.5723 0.6501 0.7478 0.8362 0.8888 0.8927 0.8668 0.8352 0.8005 0.7534 0.6914 0.6147 0.5235 0.4288 0.3457 0.2705 0.1966 0.1321 0.0871 0.0586 0.0395 0.0263 0.0171 0.0111 0.0073 0.0048 0.0032 13 0.5381 0.5873 0.6713 0.7750 0.8678 0.9231 0.9275 0.8983 0.8646 0.8265 0.7728 0.6994 0.6090 0.5065 0.4028 0.3122 0.2352 0.1679 0.1129 0.0748 0.0497 0.0329 0.0215 0.0139 0.0092 0.0063 0.0043 0.0030 14 0.5430 0.5952 0.6826 0.7898 0.8849 0.9433 0.9486 0.9180 0.8829 0.8437 0.7868 0.7077 0.6098 0.5006 0.3912 0.2962 0.2180 0.1534 0.1026 0.0675 0.0443 0.0287 0.0186 0.0120 0.0080 0.0055 0.0038 0.0027 15 0.5457 0.6005 0.6903 0.7998 0.8970 0.9583 0.9644 0.9336 0.8970 0.8570 0.7981 0.7149 0.6118 0.4973 0.3838 0.2853 0.2063 0.1434 0.0953 0.0623 0.0405 0.0260 0.0167 0.0108 0.0074 0.0054 0.0038 0.0029 TRACE= 9.317392 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 28 COLUMNS AND 15 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 9.113454 9.113454 0.203938 27 0.086909 2 0.202462 9.315915 0.001476 26 0.007535 3 0.001435 9.317350 0.000041 25 0.001286 4 0.000039 9.317389 0.000002 24 0.000301 5 0.000001 9.317390 0.000001 23 0.000211 6 0.000001 9.317391 0.000001 22 0.000153 7 0.000000 9.317391 0.000000 21 0.000091 8 0.000000 9.317391 0.000000 20 0.000088 9 0.000000 9.317391 0.000000 19 0.000086 10 0.000000 9.317391 0.000000 18 0.000084 11 0.000000 9.317391 0.000000 17 0.000083 12 0.000000 9.317391 0.000000 16 0.000082 13 0.000000 9.317391 0.000000 15 0.000081 14 0.000000 9.317391 0.000000 14 0.000079 15 0.000000 9.317391 0.000000 13 0.000078 16 0.000000 9.317391 0.000000 12 0.000076 17 0.000000 9.317391 0.000000 11 0.000074 18 0.000000 9.317391 0.000000 10 0.000071 19 0.000000 9.317391 0.000000 9 0.000069 20 0.000000 9.317391 0.000000 8 0.000067 21 0.000000 9.317391 0.000000 7 0.000064 22 0.000000 9.317391 0.000000 6 0.000061 23 0.000000 9.317391 0.000000 5 0.000058 24 0.000000 9.317391 0.000000 4 0.000053 25 0.000000 9.317391 0.000000 3 0.000051 26 0.000000 9.317391 0.000000 2 0.000049 27 0.000000 9.317391 0.000000 1 0.000044 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION 6 12 0.001 7 24 -0.001 25 -0.001 26 -0.001 27 -0.001 28 -0.001 TRACE= 9.317501 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 28 COLUMNS AND 15 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 9.113562 9.113563 0.203939 27 0.086910 2 0.202466 9.316029 0.001472 26 0.007525 3 0.001432 9.317460 0.000041 25 0.001274 4 0.000039 9.317499 0.000002 24 0.000253 5 0.000001 9.317500 0.000001 23 0.000177 6 0.000000 9.317500 0.000000 22 0.000123 7 0.000000 9.317500 0.000000 21 0.000078 8 0.000000 9.317500 0.000000 20 0.000075 9 0.000000 9.317500 0.000000 19 0.000073 10 0.000000 9.317500 0.000000 18 0.000071 11 0.000000 9.317500 0.000000 17 0.000068 12 0.000000 9.317500 0.000000 16 0.000066 13 0.000000 9.317500 0.000000 15 0.000065 14 0.000000 9.317500 0.000000 14 0.000064 15 0.000000 9.317500 0.000000 13 0.000063 16 0.000000 9.317500 0.000000 12 0.000062 17 0.000000 9.317500 0.000000 11 0.000061 18 0.000000 9.317500 0.000000 10 0.000060 19 0.000000 9.317500 0.000000 9 0.000058 20 0.000000 9.317500 0.000000 8 0.000057 21 0.000000 9.317500 0.000000 7 0.000056 22 0.000000 9.317500 0.000000 6 0.000054 23 0.000000 9.317500 0.000000 5 0.000052 24 0.000000 9.317500 0.000000 4 0.000050 25 0.000000 9.317500 0.000000 3 0.000048 26 0.000000 9.317500 0.000000 2 0.000045 27 0.000000 9.317500 0.000000 1 0.000042 KNOWN AND FIXED MOLAR ABSORPTIVITIES HEADING 1#REFERS TO THE SPECIES CD HEADING 2#REFERS TO THE SPECIES MTL2 IS ABSENT HEADING 4#REFERS TO THE SPECIES LIG2 IS ABSENT 1 2 4 380.00 0.0000D-01 0.0000D-01 0.0000D-01 390.00 0.0000D-01 0.0000D-01 0.0000D-01 400.00 0.0000D-01 0.0000D-01 0.0000D-01 410.00 0.0000D-01 0.0000D-01 0.0000D-01 420.00 0.0000D-01 0.0000D-01 0.0000D-01 430.00 0.0000D-01 0.0000D-01 0.0000D-01 440.00 0.0000D-01 0.0000D-01 0.0000D-01 450.00 0.0000D-01 0.0000D-01 0.0000D-01 460.00 0.0000D-01 0.0000D-01 0.0000D-01 470.00 0.0000D-01 0.0000D-01 0.0000D-01 480.00 0.0000D-01 0.0000D-01 0.0000D-01 490.00 0.0000D-01 0.0000D-01 0.0000D-01 500.00 0.0000D-01 0.0000D-01 0.0000D-01 510.00 0.0000D-01 0.0000D-01 0.0000D-01 520.00 0.0000D-01 0.0000D-01 0.0000D-01 530.00 0.0000D-01 0.0000D-01 0.0000D-01 540.00 0.0000D-01 0.0000D-01 0.0000D-01 550.00 0.0000D-01 0.0000D-01 0.0000D-01 560.00 0.0000D-01 0.0000D-01 0.0000D-01 570.00 0.0000D-01 0.0000D-01 0.0000D-01 580.00 0.0000D-01 0.0000D-01 0.0000D-01 590.00 0.0000D-01 0.0000D-01 0.0000D-01 600.00 0.0000D-01 0.0000D-01 0.0000D-01 610.00 0.0000D-01 0.0000D-01 0.0000D-01 620.00 0.0000D-01 0.0000D-01 0.0000D-01 630.00 0.0000D-01 0.0000D-01 0.0000D-01 640.00 0.0000D-01 0.0000D-01 0.0000D-01 650.00 0.0000D-01 0.0000D-01 0.0000D-01 1Titrace NAFTYLAZOXINU Cd-solí Jindøich Èapek COMPOSITION OF SOLUTIONS USED TO OBTAIN SPECTRA SPECTRUM METAL 1 METAL 2 LIGAND 1 LIGAND 2 PH PATHLENGTH L1/M1 L2/M1 L1/M2 L2/M2 H/L1 H/L2 NUMBER ------------- MOLES PER LITER ------------- (CMS.) ------------------CONCENTRATION RATIO------------------ 1 1.6180D-05 0.0000D-01 3.0100D-04 0.0000D-01 4.777 0.198 18.60 0.00 0.00 0.00 0.06********** 2 3.2350D-05 0.0000D-01 3.0100D-04 0.0000D-01 4.775 0.198 9.30 0.00 0.00 0.00 0.06********** 3 4.2460D-05 0.0000D-01 3.0100D-04 0.0000D-01 4.774 0.198 7.09 0.00 0.00 0.00 0.06********** 4 5.2570D-05 0.0000D-01 3.0100D-04 0.0000D-01 4.773 0.198 5.73 0.00 0.00 0.00 0.06********** 5 6.2680D-05 0.0000D-01 3.0100D-04 0.0000D-01 4.772 0.198 4.80 0.00 0.00 0.00 0.06********** 6 8.2900D-05 0.0000D-01 3.0100D-04 0.0000D-01 4.770 0.198 3.63 0.00 0.00 0.00 0.06********** 7 1.2330D-04 0.0000D-01 3.0100D-04 0.0000D-01 4.766 0.198 2.44 0.00 0.00 0.00 0.06********** 8 1.3350D-04 0.0000D-01 3.0100D-04 0.0000D-01 4.765 0.198 2.25 0.00 0.00 0.00 0.06********** 9 1.4960D-04 0.0000D-01 3.0100D-04 0.0000D-01 4.763 0.198 2.01 0.00 0.00 0.00 0.06********** 10 1.6580D-04 0.0000D-01 3.0100D-04 0.0000D-01 4.762 0.198 1.82 0.00 0.00 0.00 0.06********** 11 1.8600D-04 0.0000D-01 3.0100D-04 0.0000D-01 4.760 0.198 1.62 0.00 0.00 0.00 0.06********** 12 2.1640D-04 0.0000D-01 3.0100D-04 0.0000D-01 4.757 0.198 1.39 0.00 0.00 0.00 0.06********** 13 3.1750D-04 0.0000D-01 3.0100D-04 0.0000D-01 4.747 0.198 0.95 0.00 0.00 0.00 0.06********** 14 4.3880D-04 0.0000D-01 3.0100D-04 0.0000D-01 4.736 0.198 0.69 0.00 0.00 0.00 0.06********** 15 6.4100D-04 0.0000D-01 3.0100D-04 0.0000D-01 4.717 0.198 0.47 0.00 0.00 0.00 0.06********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.512213D+04 0.294062D+04 0.170021D+04 CC = 0.294062D+04 0.172306D+04 0.965767D+03 CC = 0.170021D+04 0.965767D+03 0.568187D+03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.151159D+02 DE = -0.307989D-01 CK= 0.136345D+02 DE = -0.159758D-01 CK= 0.292295D+01 DE = -0.107993D-01 BC(INVERT) = 0.336002D+00 -0.209067D+00 -0.650074D+00 BC(INVERT) = -0.209067D+00 0.142353D+00 0.383636D+00 BC(INVERT) = -0.650074D+00 0.383636D+00 0.129492D+01 OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)=-8.108E-01 CORRELATION MATRIX 0.100000D+01 -0.955941D+00 0.100000D+01 -0.985531D+00 0.893543D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 1.1187D-01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 3.6576D-03 1 5.6383 0.0021 SHIFT= 0.3283 2 9.9720 0.0014 SHIFT= -0.0980 3 14.6646 0.0042 SHIFT= -0.4054 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.184493D-01 -0.528167D-02 -0.459857D-02 CC = -0.528167D-02 0.480531D-02 -0.492330D-03 CC = -0.459857D-02 -0.492330D-03 0.248325D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.577415D-02 DE = 0.953437D-04 CK= 0.407091D-02 DE = 0.360302D-04 CK= 0.407923D-03 DE = -0.390461D-04 BC(INVERT) = 0.560059D+03 0.736806D+03 0.118322D+04 BC(INVERT) = 0.736806D+03 0.118175D+04 0.159874D+04 BC(INVERT) = 0.118322D+04 0.159874D+04 0.291079D+04 EXTREME OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 1.209E+00 OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)= 8.636E-01 CORRELATION MATRIX 0.100000D+01 0.905677D+00 0.100000D+01 0.926706D+00 0.862004D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 3.0041D-03 1 5.8866 0.0711 SHIFT= 0.2483 2 10.4720 0.1033 SHIFT= 0.5000 3 15.0964 0.1621 SHIFT= 0.4318 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.161913D-01 -0.659231D-02 -0.244995D-02 CC = -0.659231D-02 0.612525D-02 -0.106260D-02 CC = -0.244995D-02 -0.106260D-02 0.186098D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.529361D-02 DE = 0.100274D-03 CK= 0.368032D-02 DE = 0.364323D-04 CK= 0.650516D-04 DE = -0.420913D-04 BC(INVERT) = 0.717308D+03 0.103871D+04 0.153742D+04 BC(INVERT) = 0.103871D+04 0.168534D+04 0.232976D+04 BC(INVERT) = 0.153742D+04 0.232976D+04 0.389160D+04 OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 8.556E-01 OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)= 6.889E-01 CORRELATION MATRIX 0.100000D+01 0.944711D+00 0.100000D+01 0.920184D+00 0.909710D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 2.0142D-03 1 6.0123 0.0539 SHIFT= 0.1257 2 10.8998 0.0827 SHIFT= 0.4278 3 15.4409 0.1257 SHIFT= 0.3445 3 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.150621D-01 -0.785284D-02 -0.870924D-03 CC = -0.785284D-02 0.724289D-02 -0.150940D-02 CC = -0.870924D-03 -0.150940D-02 0.144394D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.358030D-02 DE = 0.853040D-04 CK= 0.243473D-02 DE = 0.382685D-04 CK= -0.559173D-04 DE = -0.395994D-04 BC(INVERT) = 0.101937D+04 0.157685D+04 0.226317D+04 BC(INVERT) = 0.157685D+04 0.261573D+04 0.368539D+04 BC(INVERT) = 0.226317D+04 0.368539D+04 0.591004D+04 OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 5.169E-01 OVERSHIFT, VARIABLE CONSTANT NO. 3 X(I)= 5.396E-01 CORRELATION MATRIX 0.100000D+01 0.965669D+00 0.100000D+01 0.922053D+00 0.937328D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.4332D-03 1 6.0753 0.0458 SHIFT= 0.0630 2 11.1583 0.0733 SHIFT= 0.2585 3 15.7107 0.1102 SHIFT= 0.2698 4 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.142814D-01 -0.792035D-02 -0.339869D-03 CC = -0.792035D-02 0.733237D-02 -0.168905D-02 CC = -0.339869D-03 -0.168905D-02 0.132967D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.224299D-02 DE = 0.737263D-04 CK= 0.145394D-02 DE = 0.402030D-04 CK= -0.362352D-04 DE = -0.383115D-04 BC(INVERT) = 0.134132D+04 0.215986D+04 0.308647D+04 BC(INVERT) = 0.215986D+04 0.367071D+04 0.521490D+04 BC(INVERT) = 0.308647D+04 0.521490D+04 0.816537D+04 CORRELATION MATRIX 0.100000D+01 0.973384D+00 0.100000D+01 0.932628D+00 0.952540D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 9.0010D-04 1 6.0952 0.0330 SHIFT= 0.0199 2 11.4618 0.0545 SHIFT= 0.3035 3 16.0741 0.0813 SHIFT= 0.3634 5 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.123984D-01 -0.699446D-02 -0.499321D-04 CC = -0.699446D-02 0.682818D-02 -0.186716D-02 CC = -0.499321D-04 -0.186716D-02 0.131602D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.989473D-04 DE = 0.517722D-04 CK= 0.169780D-04 DE = 0.462813D-04 CK= 0.259240D-04 DE = -0.369837D-04 BC(INVERT) = 0.221453D+04 0.374397D+04 0.539597D+04 BC(INVERT) = 0.374397D+04 0.656902D+04 0.946216D+04 BC(INVERT) = 0.539597D+04 0.946216D+04 0.143895D+05 CORRELATION MATRIX 0.100000D+01 0.981618D+00 0.100000D+01 0.955886D+00 0.973234D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 8.9766D-04 1 6.0795 0.0422 SHIFT= -0.0157 2 11.4482 0.0728 SHIFT= -0.0136 3 16.0738 0.1077 SHIFT= -0.0002 6 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.123696D-01 -0.688352D-02 -0.119507D-03 CC = -0.688352D-02 0.677744D-02 -0.187328D-02 CC = -0.119507D-03 -0.187328D-02 0.134676D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.280556D-05 DE = 0.499934D-04 CK= 0.194705D-05 DE = 0.473465D-04 CK= -0.113779D-05 DE = -0.371031D-04 BC(INVERT) = 0.224269D+04 0.378984D+04 0.547052D+04 BC(INVERT) = 0.378984D+04 0.664403D+04 0.957786D+04 BC(INVERT) = 0.547052D+04 0.957786D+04 0.145504D+05 CORRELATION MATRIX 0.100000D+01 0.981795D+00 0.100000D+01 0.957651D+00 0.974128D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 8.9764D-04 1 6.0744 0.0425 SHIFT= -0.0051 2 11.4396 0.0732 SHIFT= -0.0086 3 16.0606 0.1083 SHIFT= -0.0133 7 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.123704D-01 -0.688575D-02 -0.122744D-03 CC = -0.688575D-02 0.678109D-02 -0.187111D-02 CC = -0.122744D-03 -0.187111D-02 0.134632D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.517019D-06 DE = 0.498383D-04 CK= -0.343200D-06 DE = 0.474068D-04 CK= 0.502020D-06 DE = -0.370280D-04 BC(INVERT) = 0.222697D+04 0.375881D+04 0.542702D+04 BC(INVERT) = 0.375881D+04 0.658356D+04 0.949250D+04 BC(INVERT) = 0.542702D+04 0.949250D+04 0.144302D+05 CORRELATION MATRIX 0.100000D+01 0.981666D+00 0.100000D+01 0.957345D+00 0.973900D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 8.9764D-04 1 6.0747 0.0424 SHIFT= 0.0003 2 11.4401 0.0728 SHIFT= 0.0006 3 16.0618 0.1078 SHIFT= 0.0012 8 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 8 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 15 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 0.6058 0.5935 0.6067 0.6338 0.6601 0.6877 0.7254 0.7924 0.8824 0.9703 1.0606 1.1346 1.1180 1.0031 0.8784 0.8096 0.7329 0.5612 0.3424 0.1785 0.0847 0.0388 0.0182 0.0091 0.0051 0.0030 0.0017 0.0010 2 0.5909 0.5848 0.6056 0.6417 0.6766 0.7076 0.7413 0.7956 0.8690 0.9399 1.0129 1.0744 1.0552 0.9458 0.8301 0.7609 0.6832 0.5194 0.3162 0.1663 0.0810 0.0389 0.0193 0.0102 0.0059 0.0036 0.0021 0.0013 3 0.5811 0.5788 0.6043 0.6460 0.6861 0.7193 0.7505 0.7969 0.8601 0.9202 0.9823 1.0345 1.0130 0.9090 0.7978 0.7287 0.6508 0.4924 0.2997 0.1585 0.0785 0.0387 0.0199 0.0106 0.0061 0.0037 0.0021 0.0012 4 0.5723 0.5743 0.6046 0.6521 0.6975 0.7330 0.7613 0.7995 0.8521 0.9012 0.9520 0.9932 0.9698 0.8713 0.7643 0.6950 0.6171 0.4650 0.2832 0.1515 0.0769 0.0394 0.0211 0.0118 0.0070 0.0043 0.0027 0.0016 5 0.5638 0.5697 0.6047 0.6576 0.7079 0.7454 0.7708 0.8014 0.8437 0.8829 0.9222 0.9541 0.9281 0.8348 0.7314 0.6622 0.5841 0.4383 0.2674 0.1447 0.0751 0.0399 0.0221 0.0127 0.0076 0.0048 0.0029 0.0017 6 0.5478 0.5622 0.6071 0.6709 0.7308 0.7721 0.7913 0.8060 0.8275 0.8474 0.8639 0.8744 0.8426 0.7573 0.6609 0.5916 0.5137 0.3824 0.2353 0.1318 0.0730 0.0420 0.0251 0.0152 0.0095 0.0062 0.0039 0.0025 7 0.5291 0.5578 0.6191 0.7001 0.7752 0.8217 0.8315 0.8220 0.8116 0.7997 0.7811 0.7554 0.7075 0.6285 0.5408 0.4686 0.3925 0.2896 0.1850 0.1130 0.0709 0.0463 0.0306 0.0191 0.0122 0.0080 0.0052 0.0034 8 0.5258 0.5572 0.6209 0.7049 0.7825 0.8300 0.8385 0.8251 0.8098 0.7931 0.7689 0.7369 0.6849 0.6058 0.5185 0.4451 0.3696 0.2721 0.1750 0.1081 0.0688 0.0451 0.0296 0.0190 0.0122 0.0080 0.0052 0.0033 9 0.5246 0.5596 0.6276 0.7156 0.7965 0.8453 0.8520 0.8337 0.8122 0.7889 0.7569 0.7154 0.6572 0.5762 0.4886 0.4128 0.3383 0.2483 0.1621 0.1027 0.0669 0.0446 0.0296 0.0191 0.0123 0.0079 0.0050 0.0031 10 0.5251 0.5628 0.6340 0.7251 0.8083 0.8583 0.8638 0.8425 0.8170 0.7895 0.7521 0.7036 0.6400 0.5565 0.4676 0.3899 0.3153 0.2311 0.1526 0.0983 0.0651 0.0439 0.0292 0.0189 0.0122 0.0080 0.0052 0.0033 11 0.5256 0.5660 0.6402 0.7347 0.8209 0.8724 0.8770 0.8529 0.8235 0.7917 0.7491 0.6939 0.6244 0.5381 0.4473 0.3675 0.2930 0.2141 0.1429 0.0933 0.0625 0.0423 0.0282 0.0184 0.0119 0.0078 0.0051 0.0033 12 0.5288 0.5723 0.6501 0.7478 0.8362 0.8888 0.8927 0.8668 0.8352 0.8005 0.7534 0.6914 0.6147 0.5235 0.4288 0.3457 0.2705 0.1966 0.1321 0.0871 0.0586 0.0395 0.0263 0.0171 0.0111 0.0073 0.0048 0.0032 13 0.5381 0.5873 0.6713 0.7750 0.8678 0.9231 0.9275 0.8983 0.8646 0.8265 0.7728 0.6994 0.6090 0.5065 0.4028 0.3122 0.2352 0.1679 0.1129 0.0748 0.0497 0.0329 0.0215 0.0139 0.0092 0.0063 0.0043 0.0030 14 0.5430 0.5952 0.6826 0.7898 0.8849 0.9433 0.9486 0.9180 0.8829 0.8437 0.7868 0.7077 0.6098 0.5006 0.3912 0.2962 0.2180 0.1534 0.1026 0.0675 0.0443 0.0287 0.0186 0.0120 0.0080 0.0055 0.0038 0.0027 15 0.5457 0.6005 0.6903 0.7998 0.8970 0.9583 0.9644 0.9336 0.8970 0.8570 0.7981 0.7149 0.6118 0.4973 0.3838 0.2853 0.2063 0.1434 0.0953 0.0623 0.0405 0.0260 0.0167 0.0108 0.0074 0.0054 0.0038 0.0029 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 15 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 -0.0004 -0.0008 -0.0010 -0.0011 -0.0010 -0.0011 -0.0007 -0.0005 0.0000 -0.0004 0.0003 0.0023 0.0028 0.0016 0.0028 0.0026 0.0024 0.0012 0.0000 -0.0007 -0.0008 -0.0008 -0.0008 -0.0005 -0.0004 -0.0003 -0.0002 -0.0002 2 -0.0002 -0.0002 -0.0002 -0.0002 -0.0003 -0.0002 -0.0003 -0.0003 -0.0002 -0.0004 -0.0006 -0.0016 -0.0019 -0.0006 -0.0013 -0.0011 -0.0008 -0.0005 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 3 0.0005 0.0008 0.0010 0.0011 0.0010 0.0011 0.0007 0.0005 0.0002 0.0003 -0.0002 -0.0017 -0.0018 -0.0010 -0.0018 -0.0018 -0.0016 -0.0007 0.0000 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0003 0.0003 0.0002 4 0.0004 0.0005 0.0007 0.0006 0.0004 0.0004 0.0001 0.0001 -0.0002 0.0006 0.0000 -0.0002 -0.0006 -0.0006 -0.0012 -0.0010 -0.0011 -0.0005 0.0002 0.0005 0.0005 0.0005 0.0004 0.0003 0.0002 0.0002 0.0001 0.0001 5 0.0002 0.0005 0.0008 0.0009 0.0008 0.0009 0.0008 0.0004 0.0000 0.0003 0.0001 -0.0006 -0.0007 -0.0013 -0.0014 -0.0014 -0.0013 -0.0008 -0.0002 0.0003 0.0006 0.0006 0.0006 0.0003 0.0003 0.0002 0.0002 0.0002 6 -0.0001 -0.0002 -0.0004 -0.0004 -0.0003 -0.0001 0.0004 0.0005 0.0007 0.0004 0.0011 0.0022 0.0024 0.0020 0.0027 0.0025 0.0023 0.0015 0.0005 0.0000 -0.0001 -0.0001 0.0000 -0.0002 -0.0002 -0.0001 -0.0001 -0.0001 7 -0.0013 -0.0016 -0.0020 -0.0021 -0.0021 -0.0020 -0.0018 -0.0017 -0.0014 -0.0016 -0.0013 -0.0004 0.0000 0.0003 0.0007 0.0007 0.0008 0.0000 -0.0007 -0.0012 -0.0014 -0.0015 -0.0014 -0.0006 -0.0005 -0.0003 -0.0003 -0.0003 8 0.0002 0.0000 0.0002 0.0002 0.0003 0.0002 0.0001 0.0002 0.0002 -0.0003 -0.0006 -0.0006 -0.0005 -0.0006 -0.0003 -0.0004 -0.0003 -0.0003 -0.0001 0.0000 -0.0001 0.0000 0.0000 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 9 0.0004 0.0002 0.0001 0.0001 0.0001 -0.0001 -0.0003 0.0000 0.0002 0.0002 0.0002 0.0003 0.0003 0.0003 0.0002 0.0006 0.0003 0.0005 0.0004 0.0002 0.0002 0.0002 0.0001 0.0000 0.0000 0.0001 0.0002 0.0002 10 0.0001 0.0001 0.0001 0.0002 0.0004 0.0001 0.0000 0.0000 0.0001 -0.0001 -0.0001 -0.0002 -0.0005 -0.0004 -0.0005 -0.0004 -0.0004 -0.0001 0.0000 0.0001 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0009 0.0011 0.0012 0.0010 0.0006 0.0001 0.0001 0.0002 0.0007 0.0013 0.0016 0.0014 0.0011 0.0009 0.0004 0.0001 0.0000 0.0001 0.0001 0.0002 0.0002 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 12 0.0003 0.0006 0.0006 0.0006 0.0007 0.0008 0.0010 0.0005 0.0003 0.0005 0.0004 0.0001 0.0000 0.0000 -0.0001 -0.0003 -0.0001 -0.0001 0.0001 0.0003 0.0004 0.0005 0.0004 0.0003 0.0002 0.0002 0.0001 0.0001 13 -0.0012 -0.0010 -0.0009 -0.0007 -0.0006 0.0006 0.0007 0.0005 -0.0007 -0.0009 -0.0013 -0.0016 -0.0014 -0.0012 -0.0009 -0.0009 -0.0007 -0.0005 -0.0001 0.0001 0.0004 0.0005 0.0005 0.0004 0.0003 0.0001 0.0001 0.0000 14 -0.0007 -0.0006 -0.0007 -0.0007 -0.0006 -0.0003 -0.0003 0.0000 -0.0004 -0.0006 -0.0006 -0.0006 -0.0004 -0.0003 -0.0001 0.0000 0.0001 0.0001 0.0001 0.0001 0.0002 0.0002 0.0001 0.0001 0.0001 0.0002 0.0001 0.0002 15 0.0011 0.0007 0.0007 0.0006 0.0004 -0.0005 -0.0006 -0.0005 0.0006 0.0006 0.0009 0.0013 0.0011 0.0009 0.0007 0.0007 0.0005 0.0003 -0.0001 -0.0003 -0.0006 -0.0007 -0.0006 -0.0004 -0.0004 -0.0003 -0.0002 -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 1.51082D-04 9.94838D-04 1.36803D-03 1.87149D-06 1.32794D+00 2.80668D+00 4.67873D-05 1.94422D-03 2 -4.22059D-04 4.22059D-04 6.74747D-04 4.55284D-07 -2.02286D+00 4.66065D+00 1.13821D-05 9.91489D-04 3 2.83855D-05 7.84689D-04 9.92957D-04 9.85963D-07 -8.16325D-01 2.11981D+00 2.46491D-05 1.49204D-03 4 5.04440D-05 4.25248D-04 5.51827D-04 3.04513D-07 -7.35703D-01 2.47259D+00 7.61282D-06 8.47587D-04 5 5.19627D-05 6.00048D-04 7.57553D-04 5.73887D-07 -6.37593D-01 2.05020D+00 1.43472D-05 1.18885D-03 6 6.02214D-04 7.76220D-04 1.25491D-03 1.57481D-06 1.76712D+00 3.33530D+00 3.93702D-05 2.05577D-03 7 -8.92289D-04 1.06901D-03 1.32650D-03 1.75961D-06 -1.20354D+00 1.64045D+00 4.39902D-05 2.30385D-03 8 -1.17125D-04 2.28367D-04 3.04097D-04 9.24748D-08 -1.28062D+00 2.52971D+00 2.31187D-06 5.33005D-04 9 1.88136D-04 2.13956D-04 2.70182D-04 7.29986D-08 1.29791D+00 2.19327D+00 1.82496D-06 4.76879D-04 10 -4.44369D-05 1.53844D-04 2.30267D-04 5.30229D-08 -1.27238D+00 3.33731D+00 1.32557D-06 4.07031D-04 11 4.83370D-04 4.83379D-04 7.41799D-04 5.50266D-07 1.59798D+00 2.71532D+00 1.37566D-05 1.31069D-03 12 2.89541D-04 3.37622D-04 4.47798D-04 2.00523D-07 1.44305D+00 2.48968D+00 5.01308D-06 7.86275D-04 13 -3.81019D-04 6.69970D-04 8.39786D-04 7.05241D-07 -1.17381D+00 1.89289D+00 1.76310D-05 1.44290D-03 14 -1.89335D-04 3.07695D-04 4.08017D-04 1.66478D-07 -1.36720D+00 2.16099D+00 4.16195D-06 6.90929D-04 15 2.01127D-04 5.80683D-04 6.80947D-04 4.63689D-07 8.56507D-01 1.61895D+00 1.15922D-05 1.14028D-03 ***************************************************************************************************************************** 420 -1.33853D-12 5.36509D-04 8.97640D-04 8.05758D-07 2.83288D-01 3.71514D+00 2.45756D-04 1.28567D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 7.8260E-11 0.0000E-01 2.5390E-04 0.0000E-01 SOLN. 2 2.8135E-10 0.0000E-01 2.0742E-04 0.0000E-01 SOLN. 3 5.6627E-10 0.0000E-01 1.7885E-04 0.0000E-01 SOLN. 4 1.1420E-09 0.0000E-01 1.5086E-04 0.0000E-01 SOLN. 5 2.3907E-09 0.0000E-01 1.2376E-04 0.0000E-01 SOLN. 6 1.2987E-08 0.0000E-01 7.4491E-05 0.0000E-01 SOLN. 7 5.7144E-07 0.0000E-01 1.9555E-05 0.0000E-01 SOLN. 8 1.1868E-06 0.0000E-01 1.4573E-05 0.0000E-01 SOLN. 9 2.9722E-06 0.0000E-01 9.8388E-06 0.0000E-01 SOLN. 10 5.9984E-06 0.0000E-01 7.1284E-06 0.0000E-01 SOLN. 11 1.1643E-05 0.0000E-01 5.1455E-06 0.0000E-01 SOLN. 12 2.3856E-05 0.0000E-01 3.5128E-06 0.0000E-01 SOLN. 13 8.7267E-05 0.0000E-01 1.5933E-06 0.0000E-01 SOLN. 14 1.8662E-04 0.0000E-01 9.2962E-07 0.0000E-01 SOLN. 15 3.7181E-04 0.0000E-01 5.4038E-07 0.0000E-01 NSPECIES 1 2 3 SOLN. 1 2.3597E-08 1.3899E-06 1.4766E-05 SOLN. 2 6.9305E-08 3.3349E-06 2.8945E-05 SOLN. 3 1.2028E-07 4.9905E-06 3.7349E-05 SOLN. 4 2.0460E-07 7.1607E-06 4.5204E-05 SOLN. 5 3.5136E-07 1.0088E-05 5.2239E-05 SOLN. 6 1.1489E-06 1.9854E-05 6.1884E-05 SOLN. 7 1.3270E-05 6.0200E-05 4.9259E-05 SOLN. 8 2.0539E-05 6.9434E-05 4.2340E-05 SOLN. 9 3.4728E-05 7.9266E-05 3.2634E-05 SOLN. 10 5.0780E-05 8.3974E-05 2.5048E-05 SOLN. 11 7.1146E-05 8.4926E-05 1.8286E-05 SOLN. 12 9.9521E-05 8.1101E-05 1.1921E-05 SOLN. 13 1.6513E-04 6.1036E-05 4.0693E-06 SOLN. 14 2.0602E-04 4.4431E-05 1.7283E-06 SOLN. 15 2.3861E-04 2.9912E-05 6.7637E-07 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES CD(1)NAFT(1) HEADING 2#REFERS TO THE SPECIES CD(1)NAFT(2) HEADING 3#REFERS TO THE SPECIES CD(1)NAFT(3) HEADING 4#REFERS TO THE SPECIES NAFT WAVELENGTH 1 2 3 4 380.00 9.3228D+03 1.7164D+04 2.6494D+04 1.0406D+04 390.00 1.0300D+04 1.8542D+04 2.7590D+04 1.0083D+04 400.00 1.1877D+04 2.1054D+04 3.0301D+04 1.0169D+04 410.00 1.3785D+04 2.4230D+04 3.4087D+04 1.0469D+04 420.00 1.5462D+04 2.7139D+04 3.7660D+04 1.0771D+04 430.00 1.6532D+04 2.8746D+04 4.0026D+04 1.1171D+04 440.00 1.6661D+04 2.8702D+04 4.0787D+04 1.1884D+04 450.00 1.6140D+04 2.7642D+04 4.0726D+04 1.3232D+04 460.00 1.5552D+04 2.6300D+04 4.0769D+04 1.5036D+04 470.00 1.4877D+04 2.4916D+04 4.0709D+04 1.6788D+04 480.00 1.3846D+04 2.3197D+04 4.0482D+04 1.8622D+04 490.00 1.2353D+04 2.1107D+04 4.0281D+04 2.0156D+04 500.00 1.0447D+04 1.8907D+04 3.8704D+04 1.9939D+04 510.00 8.3459D+03 1.6431D+04 3.5051D+04 1.7856D+04 520.00 6.2881D+03 1.3780D+04 3.0769D+04 1.5664D+04 530.00 4.5260D+03 1.1313D+04 2.7309D+04 1.4506D+04 540.00 3.1563D+03 8.9712D+03 2.3261D+04 1.3223D+04 550.00 2.1302D+03 6.6983D+03 1.6900D+04 1.0167D+04 560.00 1.3747D+03 4.7701D+03 1.0239D+04 6.1899D+03 570.00 8.6343D+02 3.3890D+03 5.8233D+03 3.1802D+03 580.00 5.2211D+02 2.4705D+03 3.3888D+03 1.4575D+03 590.00 3.0519D+02 1.7792D+03 2.0939D+03 6.2362D+02 600.00 1.8174D+02 1.2311D+03 1.3333D+03 2.6274D+02 610.00 1.1440D+02 8.1435D+02 8.2141D+02 1.1871D+02 620.00 8.1433D+01 5.2575D+02 5.2012D+02 6.0317D+01 630.00 6.4554D+01 3.3404D+02 3.4787D+02 3.1306D+01 640.00 4.8541D+01 2.1390D+02 2.2394D+02 1.4839D+01 650.00 4.0570D+01 1.3134D+02 1.4273D+02 7.1651D+00 1Titrace NAFTYLAZOXINU Cd-solí Jindøich Èapek STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 3 4 380.00 2.8737D+00 7.0437D+00 1.1299D+01 2.6966D+00 390.00 3.1397D+00 7.6957D+00 1.2344D+01 2.9462D+00 400.00 3.7076D+00 9.0876D+00 1.4577D+01 3.4791D+00 410.00 3.7103D+00 9.0944D+00 1.4588D+01 3.4816D+00 420.00 3.3668D+00 8.2524D+00 1.3237D+01 3.1593D+00 430.00 3.2984D+00 8.0847D+00 1.2968D+01 3.0951D+00 440.00 2.9886D+00 7.3255D+00 1.1751D+01 2.8044D+00 450.00 2.3767D+00 5.8256D+00 9.3447D+00 2.2302D+00 460.00 2.3249D+00 5.6987D+00 9.1411D+00 2.1816D+00 470.00 3.0165D+00 7.3937D+00 1.1860D+01 2.8306D+00 480.00 3.3834D+00 8.2931D+00 1.3303D+01 3.1749D+00 490.00 5.4101D+00 1.3261D+01 2.1271D+01 5.0766D+00 500.00 5.7124D+00 1.4002D+01 2.2460D+01 5.3603D+00 510.00 4.1591D+00 1.0194D+01 1.6352D+01 3.9028D+00 520.00 5.7062D+00 1.3986D+01 2.2435D+01 5.3545D+00 530.00 5.3277D+00 1.3059D+01 2.0947D+01 4.9993D+00 540.00 4.8247D+00 1.1826D+01 1.8970D+01 4.5274D+00 550.00 2.7031D+00 6.6255D+00 1.0628D+01 2.5365D+00 560.00 1.1608D+00 2.8453D+00 4.5641D+00 1.0893D+00 570.00 1.8842D+00 4.6184D+00 7.4083D+00 1.7681D+00 580.00 2.3565D+00 5.7760D+00 9.2650D+00 2.2112D+00 590.00 2.4641D+00 6.0398D+00 9.6882D+00 2.3122D+00 600.00 2.2875D+00 5.6070D+00 8.9940D+00 2.1465D+00 610.00 1.3611D+00 3.3361D+00 5.3514D+00 1.2772D+00 620.00 1.1065D+00 2.7120D+00 4.3503D+00 1.0383D+00 630.00 9.2091D-01 2.2572D+00 3.6208D+00 8.6415D-01 640.00 7.2409D-01 1.7748D+00 2.8469D+00 6.7946D-01 650.00 6.5740D-01 1.6114D+00 2.5847D+00 6.1688D-01 1Titrace NAFTYLAZOXINU Cd-solí Jindøich Èapek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