Literature DB >> 21619260

Elimination of uninformative variables for multivariate calibration.

V Centner1, D L Massart, O E de Noord, S de Jong, B M Vandeginste, C Sterna.   

Abstract

A new method for the elimination of uninformative variables in multivariate data sets is proposed. To achieve this, artificial (noise) variables are added and a closed form of the PLS or PCR model is obtained for the data set containing the experimental and the artificial variables. The experimental variables that do not have more importance than the artificial variables, as judged from a criterion based on the b coefficients, are eliminated. The performance of the method is evaluated on simulated data. Practical aspects are discussed on experimentally obtained near-IR data sets. It is concluded that the elimination of uninformative variables can improve predictive ability.

Entities:  

Year:  1996        PMID: 21619260     DOI: 10.1021/ac960321m

Source DB:  PubMed          Journal:  Anal Chem        ISSN: 0003-2700            Impact factor:   6.986


  51 in total

1.  Open3DQSAR: a new open-source software aimed at high-throughput chemometric analysis of molecular interaction fields.

Authors:  Paolo Tosco; Thomas Balle
Journal:  J Mol Model       Date:  2010-04-11       Impact factor: 1.810

2.  Toward better QSAR/QSPR modeling: simultaneous outlier detection and variable selection using distribution of model features.

Authors:  Dongsheng Cao; Yizeng Liang; Qingsong Xu; Yifeng Yun; Hongdong Li
Journal:  J Comput Aided Mol Des       Date:  2010-11-13       Impact factor: 3.686

3.  Near infrared spectrometry for the quantification of human dermal absorption of econazole nitrate and estradiol.

Authors:  Joseph P Medendorp; Kalpana S Paudel; Robert A Lodder; Audra L Stinchcomb
Journal:  Pharm Res       Date:  2006-11-14       Impact factor: 4.200

4.  Theoretical studies on pyrimidine substituent derivatives as dual inhibitors of AP-1 and NF-kappaB.

Authors:  Li Qian; Si-Yan Liao; Zu-Liang Huang; Yong Shen; Kang-Cheng Zheng
Journal:  J Mol Model       Date:  2009-11-27       Impact factor: 1.810

5.  Wavelength selection-based nonlinear calibration for transcutaneous blood glucose sensing using Raman spectroscopy.

Authors:  Narahara Chari Dingari; Ishan Barman; Jeon Woong Kang; Chae-Ryon Kong; Ramachandra R Dasari; Michael S Feld
Journal:  J Biomed Opt       Date:  2011-08       Impact factor: 3.170

6.  4-aminoquinolines active against chloroquine-resistant Plasmodium falciparum: basis of antiparasite activity and quantitative structure-activity relationship analyses.

Authors:  Simon J Hocart; Huayin Liu; Haiyan Deng; Dibyendu De; Frances M Krogstad; Donald J Krogstad
Journal:  Antimicrob Agents Chemother       Date:  2011-03-07       Impact factor: 5.191

7.  A comparison of random forest and its Gini importance with standard chemometric methods for the feature selection and classification of spectral data.

Authors:  Bjoern H Menze; B Michael Kelm; Ralf Masuch; Uwe Himmelreich; Peter Bachert; Wolfgang Petrich; Fred A Hamprecht
Journal:  BMC Bioinformatics       Date:  2009-07-10       Impact factor: 3.169

8.  Receptor independent and receptor dependent CoMSA modeling with IVE-PLS: application to CBG benchmark steroids and reductase activators.

Authors:  Tomasz Magdziarz; Pawel Mazur; Jaroslaw Polanski
Journal:  J Mol Model       Date:  2008-10-21       Impact factor: 1.810

9.  Near-infrared spectrometry for the quantification of dermal absorption of econazole nitrate and 4-cyanophenol.

Authors:  Joseph Medendorp; Jhansi Yedluri; Dana C Hammell; Tao Ji; Robert A Lodder; Audra L Stinchcomb
Journal:  Pharm Res       Date:  2006-03-29       Impact factor: 4.200

Review 10.  Developing Multisensory Approach to the Optical Spectral Analysis.

Authors:  Andrey Bogomolov
Journal:  Sensors (Basel)       Date:  2021-05-19       Impact factor: 3.576

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