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libPLS: An integrated library for partial least squares regression and linear discriminant analysis

Chemometrics and intelligent laboratory systems, 2018-05, Vol.176, p.34-43

2018

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propy: a tool to generate various modes of Chou's PseAAC

Bioinformatics, 2013-04, Vol.29 (7), p.960-962

2013

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Baseline correction using adaptive iteratively reweighted penalized least squares

Analyst (London), 2010-01, Vol.135 (5), p.1138-1146

2010

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ChemoPy: freely available python package for computational biology and chemoinformatics

Bioinformatics, 2013-04, Vol.29 (8), p.1092-1094

2013

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Using variable combination population analysis for variable selection in multivariate calibration

Analytica chimica acta, 2015-03, Vol.862, p.14-23

2015

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An intelligent background-correction algorithm for highly fluorescent samples in Raman spectroscopy

Journal of Raman spectroscopy, 2010-06, Vol.41 (6), p.659-669

2010

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Chromatographic fingerprint analysis—a rational approach for quality assessment of traditional Chinese herbal medicine

Journal of Chromatography A, 2006-04, Vol.1112 (1), p.171-180

2006

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Traditional Chinese medicine and separation science

Journal of separation science, 2008-06, Vol.31 (11), p.2113-2137

2008

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new strategy of outlier detection for QSAR/QSPR

Journal of computational chemistry, 2010-02, Vol.31 (3), p.592-602

2010

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Model population analysis for variable selection

Journal of chemometrics, 2010-07, Vol.24 (7-8), p.418-423

2010

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Monte Carlo cross-validation for selecting a model and estimating the prediction error in multivariate calibration

Journal of chemometrics, 2004-02, Vol.18 (2), p.112-120

2004

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Plasma fatty acid metabolic profiling and biomarkers of type 2 diabetes mellitus based on GC/MS and PLS-LDA

FEBS letters, 2006-12, Vol.580 (30), p.6837-6845

2006

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Random frog: An efficient reversible jump Markov Chain Monte Carlo-like approach for variable selection with applications to gene selection and disease classification

Analytica chimica acta, 2012-08, Vol.740, p.20-26

2012

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Pretreatments of chromatographic fingerprints for quality control of herbal medicines

Journal of Chromatography A, 2006-11, Vol.1134 (1), p.253-259

2006

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Genome-scale screening of drug-target associations relevant to Ki using a chemogenomics approach

PloS one, 2013-04, Vol.8 (4), p.e57680

2013

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Incorporating variable importance into kernel PLS for modeling the structure–activity relationship

Journal of mathematical chemistry, 2018-03, Vol.56 (3), p.713-727

2018

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Identification of the composition of fatty acids in Eucommia ulmoides seed oil by fraction chain length and mass spectrometry

Food chemistry, 2010-08, Vol.121 (3), p.815-819

2010

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In silico evaluation of logD7.4 and comparison with other prediction methods

Journal of chemometrics, 2015-07, Vol.29 (7), p.389-398

2015

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RxnFinder: biochemical reaction search engines using molecular structures, molecular fragments and reaction similarity

Bioinformatics (Oxford, England), 2011-09, Vol.27 (17), p.2465-2467

2011

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Development of high-performance liquid chromatographic fingerprints for distinguishing Chinese Angelica from related umbelliferae herbs

Journal of Chromatography A, 2005-05, Vol.1073 (1), p.383-392

2005

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Information theory applied to chromatographic fingerprint of herbal medicine for quality control

Journal of Chromatography A, 2003-06, Vol.1002 (1), p.25-40

2003

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A novel variable selection approach that iteratively optimizes variable space using weighted binary matrix sampling

Analyst (London), 2014-10, Vol.139 (19), p.4836-4845

2014

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Separation of nine compounds from Salvia plebeia R.Br. using two‐step high‐speed counter‐current chromatography with different elution modes

Journal of separation science, 2014-08, Vol.37 (16), p.2118-2125

2014

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Chemometrics applied to quality control and metabolomics for traditional Chinese medicines

Journal of chromatography. B, Analytical technologies in the biomedical and life sciences, 2016-03, Vol.1015-1016, p.82-91

2016

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Automatic standardization method for Raman spectrometers with applications to pharmaceuticals

Journal of Raman spectroscopy, 2015-01, Vol.46 (1), p.147-154

2015

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libPLS: An integrated library for partial least squares regression and linear discriminant analysis

propy: a tool to generate various modes of Chou's PseAAC

Baseline correction using adaptive iteratively reweighted penalized least squares

ChemoPy: freely available python package for computational biology and chemoinformatics

Using variable combination population analysis for variable selection in multivariate calibration

An intelligent background-correction algorithm for highly fluorescent samples in Raman spectroscopy

Chromatographic fingerprint analysis—a rational approach for quality assessment of traditional Chinese herbal medicine

Traditional Chinese medicine and separation science

new strategy of outlier detection for QSAR/QSPR

Model population analysis for variable selection

Monte Carlo cross-validation for selecting a model and estimating the prediction error in multivariate calibration

Plasma fatty acid metabolic profiling and biomarkers of type 2 diabetes mellitus based on GC/MS and PLS-LDA

Random frog: An efficient reversible jump Markov Chain Monte Carlo-like approach for variable selection with applications to gene selection and disease classification

Pretreatments of chromatographic fingerprints for quality control of herbal medicines

Genome-scale screening of drug-target associations relevant to Ki using a chemogenomics approach

Incorporating variable importance into kernel PLS for modeling the structure–activity relationship

Identification of the composition of fatty acids in Eucommia ulmoides seed oil by fraction chain length and mass spectrometry

In silico evaluation of logD7.4 and comparison with other prediction methods

RxnFinder: biochemical reaction search engines using molecular structures, molecular fragments and reaction similarity

Development of high-performance liquid chromatographic fingerprints for distinguishing Chinese Angelica from related umbelliferae herbs

Information theory applied to chromatographic fingerprint of herbal medicine for quality control

A novel variable selection approach that iteratively optimizes variable space using weighted binary matrix sampling

Separation of nine compounds from Salvia plebeia R.Br. using two‐step high‐speed counter‐current chromatography with different elution modes

Chemometrics applied to quality control and metabolomics for traditional Chinese medicines

Automatic standardization method for Raman spectrometers with applications to pharmaceuticals

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