Predictions of chromatographic retention indices of alkylphenols with support vector machines and multiple linear regression

Journal of Separation Science

Volumn 32, Issue 23-24, 2009, Pages 4133-4142

  Fatemi, Mohammed Hossein ^a   Baher, Elham ^a   Ghorbanzade'h, Mehdi ^a  

^a UNIVERSITY OF MAZANDARAN   (Iran)

Author keywords

Alkylphenols; Kov ts retention indices; Multiple linear regression; Quantitative structure retention relationship; Support vector machine

Indexed keywords

ALKYLPHENOLS; CALCULATED VALUES; CHROMATOGRAPHIC RETENTION; CORRELATION COEFFICIENT; CROSS VALIDATION; CROSS-VALIDATION TESTS; DATA SETS; DESCRIPTORS; HYDROGEN BOND DONORS; MOLECULAR DESCRIPTORS; MOLECULAR DIVERSITY; MULTIPLE LINEAR REGRESSIONS; PARTIAL CHARGES; QUANTITATIVE STRUCTURE-RETENTION RELATIONSHIP; RELATIVE ERRORS; RESIDUAL SUM OF SQUARES; RETENTION INDEX; STANDARD DEVIATION; STATISTICAL PARAMETERS; SVM MODEL; TEST SETS; VALIDATION TEST;

ATOMS; GEARS; HYDROGEN BONDS; IMAGE RETRIEVAL; LINEAR REGRESSION; MULTILAYER NEURAL NETWORKS; STATISTICAL TESTS; SULFUR COMPOUNDS; VECTORS;

SUPPORT VECTOR MACHINES;

2 ETHYLPHENOL; 2 ISOPROPYLPHENOL; 2 N PROPYLPHENOL; 2 TERT BUTYL PARA CRESOL; 2,3 XYLENOL; 2,3,5 TRIMETHYLPHENOL; 2,3,6 TRIMETHYLPHENOL; 2,4 XYLENOL; 2,4,6 TRIMETHYLPHENOL; 2,5 XYLENOL; 2,6 XYLENOL; 3 ETHYL 5 METHYLPHENOL; 3 ETHYLPHENOL; 3 ISOPROPYLPHENOL; 3 METHYL 4 ISOPROPYLPHENOL; 3 N PROPYLPHENOL; 3 TERT BUTYLPHENOL; 3,4 XYLENOL; 3,5 XYLENOL; 4 ISOPROPYLPHENOL; 4 SEC BUTYLPHENOL; 4 TERT BUTYLPHENOL; ALKYLPHENOL; CARVACROL; HYDROGEN; META CRESOL; ORTHO CRESOL; OXYGEN; PHENOL DERIVATIVE; TERT BUTYLPHENOL; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; CHROMATOGRAPHY; CORRELATION COEFFICIENT; HYDROGEN BOND; IONIZATION; MOLECULAR MECHANICS; MULTIPLE LINEAR REGRESSION ANALYSIS; PRIORITY JOURNAL; STATISTICAL PARAMETERS; STRUCTURE ACTIVITY RELATION; SUPPORT VECTOR MACHINE; THEORETICAL MODEL; VALIDATION PROCESS; VALIDATION STUDY;

EID: 76649136453     PISSN: 16159306     EISSN: 16159314     Source Type: Journal    
DOI: 10.1002/jssc.200900373     Document Type: Article

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