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Quantitative structure - Mobility relationship study of a diverse set of organic acids using classification and regression trees and adaptive neuro-fuzzy inference systems

Jalali Heravi, M ; Sharif University of Technology | 2008

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  1. Type of Document: Article
  2. DOI: 10.1002/elps.200700136
  3. Publisher: 2008
  4. Abstract:
  5. A quantitative structure-mobility relationship was developed to accurately predict the electrophoretic mobility of organic acids. The absolute electrophoretic mobilities (μ0) of a diverse dataset consisting of 115 carboxylic and sulfonic acids were investigated. A set of 1195 zero- to three-dimensional descriptors representing various structural characteristics was calculated for each molecule in the dataset. Classification and regression trees were successfully used as a descriptor selection method. Four descriptors were selected and used as inputs for adaptive neuro-fuzzy inference system. The root mean square errors for the calibration and prediction sets are 1.61 and 2.27, respectively, compared with 3.60 and 3.93, obtained from a previous mechanistic model. © 2008 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
  6. Keywords:
  7. 2 oxoglutaric acid ; 4 methylbenzoic acid ; Benzoic acid ; Bromoacetic acid ; Carboxylic acid derivative ; Chloroacetic acid ; Citric acid ; Dichloroacetic acid ; Fluoroacetic acid ; Fumaric acid ; Gallic acid ; Gluconic acid ; Glucuronic acid ; Glyceric acid ; Glycolic acid ; Glyoxylic acid ; Iodoacetic acid ; Lactic acid ; Maleic acid ; Malic acid ; Methylmalonic acid ; Oxaloacetic acid ; Pyruvic acid ; Salicylic acid ; Sulfanilic acid ; Sulfonic acid derivative ; Tartaric acid ; Thiomalic acid ; Unindexed drug ; Vanillic acid ; Accuracy ; Analytical error ; Calculation ; Calibration ; Controlled study ; Electrophoretic mobility ; Fuzzy system ; Learning algorithm ; Mathematical computing ; Prediction ; Quantitative structure activity relation ; Regression analysis ; Algorithms ; Carboxylic Acids ; Electrophoresis ; Fuzzy Logic ; Models, Chemical ; Phenols ; Sulfonic Acids
  8. Source: Electrophoresis ; Volume 29, Issue 2 , 2008 , Pages 363-374 ; 01730835 (ISSN)
  9. URL: https://pubmed.ncbi.nlm.nih.gov/18064595