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Retention Index System Transformation Method Incorporated Optimal Molecular Descriptors through Particle Swarm Optimization

  • Jun Zhang
  • Qingwei Gao
  • Chunhou Zheng
Part of the Lecture Notes in Computer Science book series (LNCS, volume 7390)

Abstract

In Comprehensive two-dimensional gas chromatography time-of-flight mass spectrometry (GC×GC/TOF-MS), two dimensional retention index(RI) can be used to aid identification for decrease false-positive rate. However, the amount of collected RI data in some column is obviously less than some popular column. Quantitative structure-retention relationship (QSRR) model is a effective method to eastimate the RI value, but the accuracy still need to improve. A RI transoformation method based on optimal mocular descriptors throught particle swarm optimization is proposed in this paper, 107 molecules with two column experimental RI (DB-17,DB-5) was used to create a dataset. The predictive performance of two methods (PSO-MLR, PSO-Transformation model) was investigated. Ten in-silicon experiments were conducted on each method. Contrasing tranditional QSRR model (PSO-MLR), the proposed method achieved more accuracy predictive results.

Keywords

Particle swarm optimization (PSO) quantitative structure-retention relationship (QSRR) retention index (RI) 

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Copyright information

© Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

  • Jun Zhang
    • 1
  • Qingwei Gao
    • 1
  • Chunhou Zheng
    • 1
  1. 1.School of Electronic Engineering and AutomationAnhui UniversityHefeiChina

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