title: Genetic programming based quantitative structure-retention relationships for the prediction of Kovats retention indices.
abstract: The development of quantitative structure-retention relationships (QSRR) aims at constructing an appropriate linear/nonlinear model for the prediction of the retention behavior (such as Kovats retention index) of a solute on a chromatographic column. Commonly, multi-linear regression and artificial neural networks are used in the QSRR development in the gas chromatography (GC). In this study, an artificial intelligence based data-driven modeling formalism, namely genetic programming (GP), has been introduced for the development of quantitative structure based models predicting Kovats retention indices (KRI). The novelty of the GP formalism is that given an example dataset, it searches and optimizes both the form (structure) and the parameters of an appropriate linear/nonlinear data-fitting model. Thus, it is not necessary to pre-specify the form of the data-fitting model in the GP-based modeling. These models are also less complex, simple to understand, and easy to deploy. The effectiveness of GP in constructing QSRRs has been demonstrated by developing models predicting KRIs of light hydrocarbons (case study-I) and adamantane derivatives (case study-II). In each case study, two-, three- and four-descriptor models have been developed using the KRI data available in the literature. The results of these studies clearly indicate that the GP-based models possess an excellent KRI prediction accuracy and generalization capability. Specifically, the best performing four-descriptor models in both the case studies have yielded high (>0.9) values of the coefficient of determination (R(2)) and low values of root mean squared error (RMSE) and mean absolute percent error (MAPE) for training, test and validation set data. The characteristic feature of this study is that it introduces a practical and an effective GP-based method for developing QSRRs in gas chromatography that can be gainfully utilized for developing other types of data-driven models in chromatography science.
authors.affiliation: Chemical Engineering and Process Development Division, CSIR-National Chemical Laboratory, Dr. Homi Bhabha Road, Pune, 411008, India.
authors.forename: Purva
authors.initials: P
authors.lastname: Goel
authors.affiliation: Digital Information Resource Centre (DIRC), CSIR-National Chemical Laboratory, Dr. Homi Bhabha Road, Pune, 411008, India.
authors.forename: Sanket
authors.initials: S
authors.lastname: Bapat
authors.affiliation: Chemical Engineering and Process Development Division, CSIR-National Chemical Laboratory, Dr. Homi Bhabha Road, Pune, 411008, India.
authors.forename: Renu
authors.initials: R
authors.lastname: Vyas
authors.affiliation: Chemical Engineering and Process Development Division, CSIR-National Chemical Laboratory, Dr. Homi Bhabha Road, Pune, 411008, India.
authors.forename: Amruta
authors.initials: A
authors.lastname: Tambe
authors.affiliation: Chemical Engineering and Process Development Division, CSIR-National Chemical Laboratory, Dr. Homi Bhabha Road, Pune, 411008, India. Electronic address: ss.tambe@ncl.res.in.
authors.forename: Sanjeev S
authors.initials: SS
authors.lastname: Tambe
mesh_terms: D000218:Adamantane / Q000737:chemistry*; D002849:Chromatography, Gas / Q000295:instrumentation* / Q000379:methods; D016208:Databases, Factual; D006801:Humans; D006838:Hydrocarbons / Q000737:chemistry*; D016014:Linear Models; D016571:Neural Networks, Computer; D017711:Nonlinear Dynamics
chemical_list: D006838:Hydrocarbons; D000218:Adamantane
keywords: Artificial intelligence; Gas chromatography; Genetic programming; Kovats retention index; Molecular descriptors; Quantitative structure–retention relationships