-
1
-
-
37049131942
-
Analysis of structural characteristics of chemical compounds in a large computer-based file 2: Atom-centered fragments
-
Adamson, G.W., Lynch, M.F., and Town, W.G. 1970. Analysis of structural characteristics of chemical compounds in a large computer-based file 2: Atom-centered fragments. J. Chem. Soc., 24: 3702-3706.
-
(1970)
J. Chem. Soc
, vol.24
, pp. 3702-3706
-
-
Adamson, G.W.1
Lynch, M.F.2
Town, W.G.3
-
2
-
-
0033961001
-
Transformation studies of some polar pesticides in water by on-line solid-phase extraction and liquid chromatography/particle beam-mass spectrometry
-
Bagheri, H., Slobodnik, J., and Brinkman, U.A.T. 2000. Transformation studies of some polar pesticides in water by on-line solid-phase extraction and liquid chromatography/particle beam-mass spectrometry. Anal. Lett., 33: 249-263.
-
(2000)
Anal. Lett
, vol.33
, pp. 249-263
-
-
Bagheri, H.1
Slobodnik, J.2
Brinkman, U.A.T.3
-
3
-
-
0032076675
-
Genetic algorithm applied to the selection of principal components
-
Barros, A.S. and Rutledge, D.N. 1998. Genetic algorithm applied to the selection of principal components. Chemom. Intell. Lab. Syst., 40: 65-81.
-
(1998)
Chemom. Intell. Lab. Syst
, vol.40
, pp. 65-81
-
-
Barros, A.S.1
Rutledge, D.N.2
-
4
-
-
28444497469
-
Chance correlation in variable subset regression: Influence of the objective function, the selection mechanism, and ensemble averaging
-
Baumann, K. 2005. Chance correlation in variable subset regression: Influence of the objective function, the selection mechanism, and ensemble averaging. QSAR Comb. Sci., 24: 1033-1046.
-
(2005)
QSAR Comb. Sci
, vol.24
, pp. 1033-1046
-
-
Baumann, K.1
-
5
-
-
0037064245
-
Potentiometric detection of exogenic beta-adrenergic substances in liquid chromatography
-
Bazylak, G. and Nagels, L.J. 2002. Potentiometric detection of exogenic beta-adrenergic substances in liquid chromatography. J. Chromatogr. A, 973: 85-96.
-
(2002)
J. Chromatogr. A
, vol.973
, pp. 85-96
-
-
Bazylak, G.1
Nagels, L.J.2
-
6
-
-
0002839459
-
Prediction of kovats retention index of saturated alcohols on stationary phases of different polarity
-
Bermejo, J. and Guillen, M.D. 1987. Prediction of kovats retention index of saturated alcohols on stationary phases of different polarity. Anal. Chem., 59: 94-97.
-
(1987)
Anal. Chem
, vol.59
, pp. 94-97
-
-
Bermejo, J.1
Guillen, M.D.2
-
7
-
-
2842533279
-
Nonlinear multivariate mapping of chemical data using feedforward neural networks
-
Blank, T.B. and Brown, S.T. 1993. Nonlinear multivariate mapping of chemical data using feedforward neural networks. Anal. Chem., 65: 3081-3089.
-
(1993)
Anal. Chem
, vol.65
, pp. 3081-3089
-
-
Blank, T.B.1
Brown, S.T.2
-
9
-
-
0030176645
-
Use of moment of inertia in comparative molecular field analysis to model chromatographic retention of nonpolar solutes
-
Collantes, E.R.W., Tong, W., Welsh, J., and Zielinski, W.L. 1996. Use of moment of inertia in comparative molecular field analysis to model chromatographic retention of nonpolar solutes. Anal. Chem., 68: 2038-2043.
-
(1996)
Anal. Chem
, vol.68
, pp. 2038-2043
-
-
Collantes, E.R.W.1
Tong, W.2
Welsh, J.3
Zielinski, W.L.4
-
10
-
-
0034648775
-
Genetic algorithms applied to the selection of factors in principal component regression
-
Depczynski, U., Frost, V.J., and Molt, K. 2000. Genetic algorithms applied to the selection of factors in principal component regression. Anal. Chim. Acta, 420: 217-227.
-
(2000)
Anal. Chim. Acta
, vol.420
, pp. 217-227
-
-
Depczynski, U.1
Frost, V.J.2
Molt, K.3
-
11
-
-
0026357677
-
Prediction of gas-chromatographic relative retention times of stimulants and narcotics
-
Georgakopoulos, C.G., Kiburis, J.C., and Jurs, P.C. 1991. Prediction of gas-chromatographic relative retention times of stimulants and narcotics. Anal. Chem., 63: 2021-2024.
-
(1991)
Anal. Chem
, vol.63
, pp. 2021-2024
-
-
Georgakopoulos, C.G.1
Kiburis, J.C.2
Jurs, P.C.3
-
12
-
-
0004867619
-
-
Barcelona: Prous Science Press, p
-
Gohlke, H., Dullweber, F., Kamm, W., Morz, J., Kissel, T., and Klebe, G.. 2001. Rational Approaches to Drug Design. Barcelona: Prous Science Press, p. 261.
-
(2001)
Rational Approaches to Drug Design
, pp. 261
-
-
Gohlke, H.1
Dullweber, F.2
Kamm, W.3
Morz, J.4
Kissel, T.5
Klebe, G.6
-
14
-
-
0003593041
-
-
Boston, Mass, PWS
-
Hagan, M.T., Demuth, H.B., and Beal, M. 1996. Neural Network Design. Boston, Mass.: PWS.
-
(1996)
Neural Network Design
-
-
Hagan, M.T.1
Demuth, H.B.2
Beal, M.3
-
15
-
-
0004063090
-
-
Englewood Cliffs, N.J, Prentice Hall
-
Haykin, S. 1994. Neural Network. Englewood Cliffs, N.J.: Prentice Hall.
-
(1994)
Neural Network
-
-
Haykin, S.1
-
16
-
-
12844286268
-
Correlation ranking procedure for factor selection in PC-ANN modeling and application to ADMETox evaluation
-
Hemmateenejad, B. 2005. Correlation ranking procedure for factor selection in PC-ANN modeling and application to ADMETox evaluation. Chemom. Intell. Lab. Syst., 75: 231-245.
-
(2005)
Chemom. Intell. Lab. Syst
, vol.75
, pp. 231-245
-
-
Hemmateenejad, B.1
-
17
-
-
0042700229
-
Genetic algorithm applied to the selection of factors in principal component-artificial neural networks: Application to QSAR study of calcium channel antagonist activity of 1,4-dihydropyridines (nifedipine analogous)
-
Hemmateenejad, B., Akhond, M., Miri, R., and Shamsipur, M. 2003. Genetic algorithm applied to the selection of factors in principal component-artificial neural networks: Application to QSAR study of calcium channel antagonist activity of 1,4-dihydropyridines (nifedipine analogous). J. Chem. Inf. Comput. Sci., 43: 1328-1334.
-
(2003)
J. Chem. Inf. Comput. Sci
, vol.43
, pp. 1328-1334
-
-
Hemmateenejad, B.1
Akhond, M.2
Miri, R.3
Shamsipur, M.4
-
18
-
-
28844445003
-
Multivariate calibration, an overview
-
Kalivas, J.H. 2005. Multivariate calibration, an overview. Anal. Lett., 38: 2259-2279.
-
(2005)
Anal. Lett
, vol.38
, pp. 2259-2279
-
-
Kalivas, J.H.1
-
19
-
-
0000734338
-
Prediction of gas-chromatographic retention times and response factors using a general quantitative structure-property relationship treatment
-
Katritzky, A.R., Ignatchenko, E.S., and Barcock, R.A. 1994. Prediction of gas-chromatographic retention times and response factors using a general quantitative structure-property relationship treatment. Anal. Chem., 66: 1799-1807.
-
(1994)
Anal. Chem
, vol.66
, pp. 1799-1807
-
-
Katritzky, A.R.1
Ignatchenko, E.S.2
Barcock, R.A.3
-
20
-
-
0037198841
-
Quantitative mapping of structured polymeric systems using singular value decomposition analysis of soft x-ray images
-
Koprinarov, I.N., Hitchcock, A.P., McCrory, C.T., and Childs, R.F. 2002. Quantitative mapping of structured polymeric systems using singular value decomposition analysis of soft x-ray images. J. Phys. Chem. B, 106: 5358-5364.
-
(2002)
J. Phys. Chem. B
, vol.106
, pp. 5358-5364
-
-
Koprinarov, I.N.1
Hitchcock, A.P.2
McCrory, C.T.3
Childs, R.F.4
-
21
-
-
0032926065
-
Genetic algorithms in analytical chemistry
-
Lavine, B.K. and Moores, A.J. 1999. Genetic algorithms in analytical chemistry. Anal. Lett., 32: 433-445.
-
(1999)
Anal. Lett
, vol.32
, pp. 433-445
-
-
Lavine, B.K.1
Moores, A.J.2
-
22
-
-
0040888006
-
-
Lucic, B., Trinajstic, N., Sild, S.Karelson, M., and Katritzky, A.R. 1999. A new efficient approach for variable selection based on multiregression: Prediction of gas chromatographic retention times and response factors. J. Chem. Inf. Comput. Sci., 39: 610-621.
-
Lucic, B., Trinajstic, N., Sild, S.Karelson, M., and Katritzky, A.R. 1999. A new efficient approach for variable selection based on multiregression: Prediction of gas chromatographic retention times and response factors. J. Chem. Inf. Comput. Sci., 39: 610-621.
-
-
-
-
23
-
-
57349152373
-
Optimization based on retention prediction and information-theory for liquid-chromatographic analysis of alkylbenzenes
-
Matsuda, R., Hayashi, Y., Suzuki, T. Saito, Y., and Jinno, K. 1991. Optimization based on retention prediction and information-theory for liquid-chromatographic analysis of alkylbenzenes. Anal. Lett., 24: 2083-2091.
-
(1991)
Anal. Lett
, vol.24
, pp. 2083-2091
-
-
Matsuda, R.1
Hayashi, Y.2
Suzuki, T.3
Saito, Y.4
Jinno, K.5
-
24
-
-
13144262812
-
A fully automated assembly using solenoid valves for the photodegradation and chemiluminometric determination of the herbicide chlorsulfuron
-
Mervartova, K., Calatayud, J.M., and Icardo, M.C. 2005. A fully automated assembly using solenoid valves for the photodegradation and chemiluminometric determination of the herbicide chlorsulfuron. Anal. Lett., 38: 179-194.
-
(2005)
Anal. Lett
, vol.38
, pp. 179-194
-
-
Mervartova, K.1
Calatayud, J.M.2
Icardo, M.C.3
-
25
-
-
0017742406
-
Molecular connectivity and retention indexes
-
Michotte, Y. and Massart, D.L. 1977. Molecular connectivity and retention indexes. J. Pharm. Sci., 66: 1630-1632.
-
(1977)
J. Pharm. Sci
, vol.66
, pp. 1630-1632
-
-
Michotte, Y.1
Massart, D.L.2
-
26
-
-
0016668957
-
Quantitative structure-activity studies, 1: Parameters relating to hydrophobicity
-
Moriguchi, I. 1975. Quantitative structure-activity studies, 1: Parameters relating to hydrophobicity. Chem. Pharm. Bull., 23: 247-257.
-
(1975)
Chem. Pharm. Bull
, vol.23
, pp. 247-257
-
-
Moriguchi, I.1
-
27
-
-
0002194019
-
Structural origin of chromatographic retention data
-
Randic, M. 1978. Structural origin of chromatographic retention data. J. Chromatogr., 161: 1-14.
-
(1978)
J. Chromatogr
, vol.161
, pp. 1-14
-
-
Randic, M.1
-
28
-
-
0033950067
-
Nondestructive quantitative analysis of analgini powder pharmaceutical by near-infrared spectroscopy and artificial neural network technique
-
Ren, Y.L., Gou, Y.H., Tang, Z., Liu, P.Y., and Guo, Y.. 2000. Nondestructive quantitative analysis of analgini powder pharmaceutical by near-infrared spectroscopy and artificial neural network technique. Anal. Lett., 33: 69-80.
-
(2000)
Anal. Lett
, vol.33
, pp. 69-80
-
-
Ren, Y.L.1
Gou, Y.H.2
Tang, Z.3
Liu, P.Y.4
Guo, Y.5
-
29
-
-
27344450381
-
-
Saldana, J.M.B., Gilabert, L.E., Hernandez, M.J.M., Camanas, R.M.V., and Sagrado, S. 2005. J. Chromatogr. A, 1094: 24-33.
-
(2005)
J. Chromatogr. A
, vol.1094
, pp. 24-33
-
-
Saldana, J.M.B.1
Gilabert, L.E.2
Hernandez, M.J.M.3
Camanas, R.M.V.4
Sagrado, S.5
-
30
-
-
0000610352
-
Multivariate prediction by using conventional and derivative partial least-squares statistics in a complex chemical system - ternary metals mixture resolution
-
Salinas, F., Espinosamansilla, A., and Dealba, P.L.L. 1995. Multivariate prediction by using conventional and derivative partial least-squares statistics in a complex chemical system - ternary metals mixture resolution. Anal. Lett., 28: 193-205.
-
(1995)
Anal. Lett
, vol.28
, pp. 193-205
-
-
Salinas, F.1
Espinosamansilla, A.2
Dealba, P.L.L.3
-
31
-
-
0037067124
-
Multicomponent acid-base titration by principal component-artificial neural network calibration
-
Shamsipur, M., Hemmateenejad, B., and Akhond, M. 2002. Multicomponent acid-base titration by principal component-artificial neural network calibration. Anal. Chim. Acta, 461: 147-153.
-
(2002)
Anal. Chim. Acta
, vol.461
, pp. 147-153
-
-
Shamsipur, M.1
Hemmateenejad, B.2
Akhond, M.3
-
32
-
-
0030972119
-
Monitoring of organic micropollutants in surface water by automated on-line trace-enrichment liquid and gas chromatographic systems with ultraviolet diode-array and mass spectrometric
-
Slobodnik, J., Louter, A.J.H., Vrenuls, J.J., Liska, I., and Brinkman, U. 1997. Monitoring of organic micropollutants in surface water by automated on-line trace-enrichment liquid and gas chromatographic systems with ultraviolet diode-array and mass spectrometric. J. Chromatogr. A, 768: 239-258.
-
(1997)
J. Chromatogr. A
, vol.768
, pp. 239-258
-
-
Slobodnik, J.1
Louter, A.J.H.2
Vrenuls, J.J.3
Liska, I.4
Brinkman, U.5
-
33
-
-
10344253046
-
Development and use of charged partial surface-area structural descriptors in computer-assisted quantitative structure property relationship studies
-
Stanton, D.T. and Jurs, P.C. 1990. Development and use of charged partial surface-area structural descriptors in computer-assisted quantitative structure property relationship studies. Anal. Chem., 62: 2323-2329.
-
(1990)
Anal. Chem
, vol.62
, pp. 2323-2329
-
-
Stanton, D.T.1
Jurs, P.C.2
-
34
-
-
84984311346
-
A correlation principal component regression-analysis of NIR data
-
Sun, J.G. 1995. A correlation principal component regression-analysis of NIR data. J. Chemom., 9: 21-29.
-
(1995)
J. Chemom
, vol.9
, pp. 21-29
-
-
Sun, J.G.1
-
35
-
-
85207092851
-
Which principal components to utilize for principal component regression
-
Sutter, J.M. and Kalivas, J.H. 1992. Which principal components to utilize for principal component regression. J. Chemom., 6: 217-225.
-
(1992)
J. Chemom
, vol.6
, pp. 217-225
-
-
Sutter, J.M.1
Kalivas, J.H.2
-
36
-
-
0030913886
-
Prediction of gas chromatographic retention indices of alkylbenzenes
-
Sutter, J.M., Peterson, T.A., and Jurs, P.C. 1997. Prediction of gas chromatographic retention indices of alkylbenzenes. Anal. Chim. Acta, 342: 113-122.
-
(1997)
Anal. Chim. Acta
, vol.342
, pp. 113-122
-
-
Sutter, J.M.1
Peterson, T.A.2
Jurs, P.C.3
-
38
-
-
0000795719
-
Hydrophobic properties of drugs
-
Oxford, UK: Pergamon
-
Taylor, P.J. 1990. Hydrophobic properties of drugs. In Quantitative Drug Design, p. 241. Oxford, UK: Pergamon.
-
(1990)
Quantitative Drug Design
, pp. 241
-
-
Taylor, P.J.1
-
40
-
-
0041357031
-
Solid-phase extraction and HPLC/DAD for the determination of some pesticides in wine
-
Trajkovska, V., Petrovska-Jovanovi, S., and Cvetkovski, M. 2003. Solid-phase extraction and HPLC/DAD for the determination of some pesticides in wine. Anal. Lett., 36: 2291-2302.
-
(2003)
Anal. Lett
, vol.36
, pp. 2291-2302
-
-
Trajkovska, V.1
Petrovska-Jovanovi, S.2
Cvetkovski, M.3
-
41
-
-
0034661548
-
Identification and quantification of 77 pesticides in groundwater using solid phase coupled to liquid-liquid microextraction and reversed phase liquid chromatography
-
Vandecasteele, K., Gaus, I., Debreuck, W., and Walraevens, K. 2000. Identification and quantification of 77 pesticides in groundwater using solid phase coupled to liquid-liquid microextraction and reversed phase liquid chromatography. Anal. Chem., 72: 3093-3101.
-
(2000)
Anal. Chem
, vol.72
, pp. 3093-3101
-
-
Vandecasteele, K.1
Gaus, I.2
Debreuck, W.3
Walraevens, K.4
-
42
-
-
4544266488
-
Optimization of artificial neural network for retention modeling in high-performance liquid chromatography
-
Vasiljevic, T., Onjia, A., Cokesa, D., and Lausevic, M. 2004. Optimization of artificial neural network for retention modeling in high-performance liquid chromatography. Talanta, 64: 785-790.
-
(2004)
Talanta
, vol.64
, pp. 785-790
-
-
Vasiljevic, T.1
Onjia, A.2
Cokesa, D.3
Lausevic, M.4
-
43
-
-
0032206032
-
Comparison of prediction- and correlation-based methods to select the best subset of principal components for principal component regression and detect outlying objects
-
Verdu-Andres, J. and Massart, D.L. 1998. Comparison of prediction- and correlation-based methods to select the best subset of principal components for principal component regression and detect outlying objects. Appl. Spectrosc., 52: 1425-1434.
-
(1998)
Appl. Spectrosc
, vol.52
, pp. 1425-1434
-
-
Verdu-Andres, J.1
Massart, D.L.2
-
45
-
-
0035021367
-
Prediction of parameters c and a in reversed-phase high-performance liquid chromatography using retention parameters in gas liquid chromatography
-
Wang, W.L., Zhang, X.M., Lu, P.Z., and Deng, J.Q. 2001. Prediction of parameters c and a in reversed-phase high-performance liquid chromatography using retention parameters in gas liquid chromatography. Anal. Lett., 34: 785-802.
-
(2001)
Anal. Lett
, vol.34
, pp. 785-802
-
-
Wang, W.L.1
Zhang, X.M.2
Lu, P.Z.3
Deng, J.Q.4
-
46
-
-
0030810012
-
Evaluation of principal component selection methods to form a global prediction model by principal component regression
-
Xie, Y.L. and Kalivas, J.H. 1997. Evaluation of principal component selection methods to form a global prediction model by principal component regression. Anal. Chim. Acta, 348: 19-27.
-
(1997)
Anal. Chim. Acta
, vol.348
, pp. 19-27
-
-
Xie, Y.L.1
Kalivas, J.H.2
-
47
-
-
1842486838
-
A study of pi-pi interaction in high performance liquid chromatography by molecular modeling
-
Yang, G.S., Yuan, S.L., Lin, X.J., Qi, Z.N., Liu, C.B., Tian, H.X., and Felix, G., 2004. A study of pi-pi interaction in high performance liquid chromatography by molecular modeling. Anal. Lett., 37: 529-543.
-
(2004)
Anal. Lett
, vol.37
, pp. 529-543
-
-
Yang, G.S.1
Yuan, S.L.2
Lin, X.J.3
Qi, Z.N.4
Liu, C.B.5
Tian, H.X.6
Felix, G.7
|