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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.
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- Journal of Separation Science, 2014, v. 37, n. 16, p. 2118, doi. 10.1002/jssc.201400293
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Prediction of retention indices for frequently reported compounds of plant essential oils using multiple linear regression, partial least squares, and support vector machine.
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- Journal of Separation Science, 2013, v. 36, n. 15, p. 2464, doi. 10.1002/jssc.201300254
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Nonlinear alignment of chromatograms by means of moving window fast Fourier transfrom cross-correlation.
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- Journal of Separation Science, 2013, v. 36, n. 9/10, p. 1677, doi. 10.1002/jssc.201201021
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Numerical model for the investigation of countercurrent chromatography.
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- Journal of Separation Science, 2011, v. 34, n. 9, p. 978, doi. 10.1002/jssc.201000861
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Automatic standardization method for Raman spectrometers with applications to pharmaceuticals.
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- Journal of Raman Spectroscopy, 2015, v. 46, n. 1, p. 147, doi. 10.1002/jrs.4602
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An intelligent background-correction algorithm for highly fluorescent samples in Raman spectroscopy.
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- Journal of Raman Spectroscopy, 2010, v. 41, n. 6, p. 659, doi. 10.1002/jrs.2500
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Simultaneous determination ofL-arginine and its mono- and dimethylated metabolites in human plasma by high-performance liquid chromatography-mass spectrometry.
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- Analytical & Bioanalytical Chemistry, 2004, v. 380, n. 4, p. 643, doi. 10.1007/s00216-004-2759-y
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Genome-Scale Screening of Drug-Target Associations Relevant to K<sub>i</sub> Using a Chemogenomics Approach.
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- PLoS ONE, 2013, v. 8, n. 4, p. 1, doi. 10.1371/journal.pone.0057680
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Comparative Analysis of Fatty Acid Composition in Seven Plant Seed Oils.
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- Natural Product Research & Development, 2012, v. 24, n. 1, p. 69
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- Article
Headspace Solid-Phase Microextraction-Gas Chromatography-Mass Spectrometry for the Analysis of Volatile Compounds from A. lancea.
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- Natural Product Research & Development, 2008, v. 20, n. 3, p. 452
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GC-MS Analysis of Volatile Constituents of Isatis indigolica Fort.
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- Natural Product Research & Development, 2008, v. 20, n. 2, p. 292
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Study on HPLC Fingerprint of Glyrrhiza.
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- Natural Product Research & Development, 2007, v. 19, n. 6, p. 1009
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Application of combined approach to analyze the constituents of essential oil from Dong quai.
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- Analytical & Bioanalytical Chemistry, 2004, v. 378, n. 2, p. 510, doi. 10.1007/s00216-003-2309-z
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Semiautomated Alignment of High-Throughput Metabolite Profiles with Chemometric Tools.
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- Journal of Analytical Methods in Chemistry, 2017, p. 1, doi. 10.1155/2017/9402045
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A Combinational Strategy of Model Disturbance and Outlier Comparison to Define Applicability Domain in Quantitative Structural Activity Relationship.
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- Molecular Informatics, 2014, v. 33, n. 8, p. 503, doi. 10.1002/minf.201300161
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Informative metabolites identification by variable importance analysis based on random variable combination.
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- Metabolomics, 2015, v. 11, n. 6, p. 1539, doi. 10.1007/s11306-015-0803-x
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Variable complementary network: a novel approach for identifying biomarkers and their mutual associations.
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- Metabolomics, 2012, v. 8, n. 6, p. 1218, doi. 10.1007/s11306-012-0410-z
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- Article
High-performance liquid chromatography with atmospheric pressure chemical ionization and electrospray ionization mass spectrometry for analysis of Angelica sinensis.
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- Phytochemical Analysis, 2007, v. 18, n. 4, p. 265, doi. 10.1002/pca.968
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Analysis of volatile fractions of Schisandra chinensis (Turcz.) Baill. using GC-MS and chemometric resolution.
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- Phytochemical Analysis, 2003, v. 14, n. 1, p. 23, doi. 10.1002/pca.674
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In silico evaluation of logD<sub>7.4</sub> and comparison with other prediction methods.
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- Journal of Chemometrics, 2015, v. 29, n. 7, p. 389, doi. 10.1002/cem.2718
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Sparse canonical correlation analysis applied to -omics studies for integrative analysis and biomarker discovery.
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- Journal of Chemometrics, 2015, v. 29, n. 6, p. 371, doi. 10.1002/cem.2716
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Shrunken centroids regularized discriminant analysis as a promising strategy for metabolomics data exploration.
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- Journal of Chemometrics, 2015, v. 29, n. 3, p. 154, doi. 10.1002/cem.2685
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Supervised principal components: a new method for multivariate spectral analysis.
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- Journal of Chemometrics, 2013, v. 27, n. 12, p. 457, doi. 10.1002/cem.2558
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A novel tree kernel partial least squares for modeling the structure-activity relationship.
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- Journal of Chemometrics, 2013, v. 27, n. 3/4, p. 43, doi. 10.1002/cem.2490
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Feature importance sampling-based adaptive random forest as a useful tool to screen underlying lead compounds.
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- Journal of Chemometrics, 2011, v. 25, n. 4, p. 201, doi. 10.1002/cem.1375
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Combination of kernel PCA and linear support vector machine for modeling a nonlinear relationship between bioactivity and molecular descriptors.
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- Journal of Chemometrics, 2011, v. 25, n. 2, p. 92, doi. 10.1002/cem.1364
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Prediction of aqueous solubility of druglike organic compounds using partial least squares, back-propagation network and support vector machine.
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- Journal of Chemometrics, 2010, v. 24, n. 9, p. 584, doi. 10.1002/cem.1321
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Model population analysis for variable selection.
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- Journal of Chemometrics, 2010, v. 24, n. 7/8, p. 418, doi. 10.1002/cem.1300
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Empirical Kriging models and their applications to QSAR.
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- Journal of Chemometrics, 2007, v. 21, n. 1/2, p. 43, doi. 10.1002/cem.1033
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Monte Carlo cross-validation for selecting a model and estimating the prediction error in multivariate calibration.
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- Journal of Chemometrics, 2004, v. 18, n. 2, p. 112, doi. 10.1002/cem.858
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Generalized PLS regression.
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- Journal of Chemometrics, 2001, v. 15, n. 3, p. 135, doi. 10.1002/cem.605
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A roughness penalty approach and its application to noisy hyphenated chromatographic two-way data.
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- Journal of Chemometrics, 1999, v. 13, n. 5, p. 511, doi. 10.1002/(SICI)1099-128X(199909/10)13:5<511::AID-CEM545>3.0.CO;2-C
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Sequential number-theoretic optimization (SNTO) method applied to chemical quantitative analysis.
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- Journal of Chemometrics, 1997, v. 11, n. 3, p. 267, doi. 10.1002/(SICI)1099-128X(199705)11:3<267::AID-CEM477>3.0.CO;2-T
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Determination of the number of components in mixtures using a new approach incorporating chemical information.
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- Journal of Chemometrics, 1999, v. 13, n. 1, p. 15, doi. 10.1002/(SICI)1099-128X(199901/02)13:1<15::AID-CEM527>3.0.CO;2-I
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Chemical rank estimation for excitation-emission matrices using a morphological approach.
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- Journal of Chemometrics, 1998, v. 12, n. 2, p. 95, doi. 10.1002/(SICI)1099-128X(199803/04)12:2<95::AID-CEM499>3.0.CO;2-U
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A non-linear mapping-based generalized backpropagation network for unsupervised learning.
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- Journal of Chemometrics, 1996, v. 10, n. 3, p. 241, doi. 10.1002/(SICI)1099-128X(199605)10:3<241::AID-CEM421>3.0.CO;2-2
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Two new algorithms for resolution of two-way data.
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- Journal of Chemometrics, 1996, v. 10, n. 1, p. 63, doi. 10.1002/(SICI)1099-128X(199601)10:1<63::AID-CEM404>3.0.CO;2-A
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Robust principal component analysis by projection pursuit.
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- Journal of Chemometrics, 1993, v. 7, n. 6, p. 527, doi. 10.1002/cem.1180070606
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Determination of a multivariate detection limit and local chemical rank by designing a non-parametric test from the zero-component regions.
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- Journal of Chemometrics, 1993, v. 7, n. 4, p. 277, doi. 10.1002/cem.1180070406
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Resolution of strongly overlapping two-way multicomponent data by means of heuristic evolving latent projections.
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- Journal of Chemometrics, 1993, v. 7, n. 1, p. 15, doi. 10.1002/cem.1180070103
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- Article
Interaction of glycyrrhetinic acid, furosemide and hydrochlorothiazide with bovine serum albumin and their displacement interactions: capillary electrophoresis and fluorescence quenching study.
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- Biomedical Chromatography, 2008, v. 22, n. 3, p. 223, doi. 10.1002/bmc.923
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Incorporating variable importance into kernel PLS for modeling the structure–activity relationship.
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- Journal of Mathematical Chemistry, 2018, v. 56, n. 3, p. 713, doi. 10.1007/s10910-017-0826-9
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Main antimicrobial components of Tinospora capillipes, and their mode of action against Staphylococcus aureus
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- FEBS Letters, 2007, v. 581, n. 22, p. 4179, doi. 10.1016/j.febslet.2007.07.056
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Plasma fatty acid metabolic profiling and biomarkers of type 2 diabetes mellitus based on GC/MS and PLS-LDA
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- FEBS Letters, 2006, v. 580, n. 30, p. 6837, doi. 10.1016/j.febslet.2006.11.043
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ChemoPy: freely available python package for computational biology and chemoinformatics.
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- Bioinformatics, 2013, v. 29, n. 8, p. 1092, doi. 10.1093/bioinformatics/btt105
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propy: a tool to generate various modes of Chou’s PseAAC.
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- Bioinformatics, 2013, v. 29, n. 7, p. 960, doi. 10.1093/bioinformatics/btt072
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RxnFinder: biochemical reaction search engines using molecular structures, molecular fragments and reaction similarity.
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- Bioinformatics, 2011, v. 27, n. 17, p. 2465
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- Article
INVESTIGATION OF THE ALLOMERIZATION REACTION OF CHLOROPHYLL a: USE OF DIODE ARRAY HPLC, MASS SPECTROMETRY AND CHEMOMETRIC FACTOR ANALYSIS FOR THE DETECTION OF EARLY PRODUCTS.
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- Photochemistry & Photobiology, 1994, v. 59, n. 1, p. 99, doi. 10.1111/j.1751-1097.1994.tb05007.x
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