Combination of kernel PCA and linear support vector machine for modeling a nonlinear relationship between bioactivity and molecular descriptorsFU, Guang-Hui; CAO, Dong-Sheng; XU, Qing-Song et al.Journal of chemometrics. 2011, Vol 25, Num 1-2, pp 92-99, issn 0886-9383, 8 p.Article

On estimating model complexity and prediction errors in multivariate calibration: generalized resampling by random sample weighting (RSW)XU, L; XU, Q.-S; YANG, M et al.Journal of chemometrics. 2011, Vol 25, Num 1-2, pp 51-58, issn 0886-9383, 8 p.Article

Characterization of a comprehensive flavor databaseMARTINEZ-MAYORGA, Karina; PEPPARD, Terry L; YONGYE, Austin B et al.Journal of chemometrics. 2011, Vol 25, Num 9-10, pp 550-560, issn 0886-9383, 11 p.Article

Component recognition with three-dimensional fluorescence spectra based on non-negative matrix factorizationSHAOHUI YU; YUJUN ZHANG; WENQING LIU et al.Journal of chemometrics. 2011, Vol 25, Num 11-12, pp 586-591, issn 0886-9383, 6 p.Article

Multivariate quality control solved by one-class partial least squares regression: identification of adulterated peanut oils by mid-infrared spectroscopyLU XU; CAI, Chen-Bo; DENG, De-Hua et al.Journal of chemometrics. 2011, Vol 25, Num 9-10, pp 568-574, issn 0886-9383, 7 p.Article

Observation-based missing data methods for exploratory data analysis to unveil the connection between observations and variables in latent subspace modelsCAMACHO, Jose.Journal of chemometrics. 2011, Vol 25, Num 11-12, pp 592-600, issn 0886-9383, 9 p.Article

Tracy―Widom statistic for the largest eigenvalue of autoscaled real matricesSACCENTI, Edoardo; SMILDE, Age K; WESTERHUIS, Johan A et al.Journal of chemometrics. 2011, Vol 25, Num 11-12, pp 644-652, issn 0886-9383, 9 p.Article

In-line monitoring of Saccharomyces cerevisiae fermentation with a fluorescence probe: new approaches to data collection and analysisBOGOMOLOV, Andrey; GRASSER, Thorsten; HESSLING, Martin et al.Journal of chemometrics. 2011, Vol 25, Num 7-8, pp 389-399, issn 0886-9383, 11 p.Conference Paper

Preventing over-fitting in PLS calibration models of near-infrared (NIR) spectroscopy data using regression coefficientsGOWEN, A. A; DOWNEY, G; ESQUERRE, C et al.Journal of chemometrics. 2011, Vol 25, Num 7-8, pp 375-381, issn 0886-9383, 7 p.Conference Paper

A diagonal measure and a local distance matrix to display relations between objects and variablesTOTH, Gergely; SZEPESVARY, Pál.Journal of chemometrics. 2010, Vol 24, Num 1-2, pp 14-21, issn 0886-9383, 8 p.Article

An efficient nonlinear programming strategy for PCA models with incomplete data setsLOPEZ-NEGRETE DE LA FUENTE, Rodrigo; GARCIA-MUNOZ, Salvador; BIEGLER, Lorenz T et al.Journal of chemometrics. 2010, Vol 24, Num 5-6, pp 301-311, issn 0886-9383, 11 p.Article

Heteroscedastic controlled calibration model applied to analytical chemistryBLAS, Betsabé; SANDOVAL, Mônica C.Journal of chemometrics. 2010, Vol 24, Num 5-6, pp 241-248, issn 0886-9383, 8 p.Article

Local chemometrics for samples and variables: optimizing calibration and standardization processesIGNE, Benoit; HURBURGH, Charles R.Journal of chemometrics. 2010, Vol 24, Num 1-2, pp 75-86, issn 0886-9383, 12 p.Article

Non-parametric permutation test for the discrimination of float glass samples based on LIBS spectraMCLNTEE, Erin; VIGLINO, Emilie; KUMOR, Stephanie et al.Journal of chemometrics. 2010, Vol 24, Num 5-6, pp 312-319, issn 0886-9383, 8 p.Article

On further application of r²_m as a metric for validation of QSAR modelsMITRA, Indrani; PARTHA PRATIM ROY; KAR, Supratik et al.Journal of chemometrics. 2010, Vol 24, Num 1-2, pp 22-33, issn 0886-9383, 12 p.Article

Prediction of aqueous solubility of druglike organic compounds using partial least squares, back-propagation network and support vector machineCAO, Dong-Sheng; XU, Qing-Song; LIANG, Yi-Zeng et al.Journal of chemometrics. 2010, Vol 24, Num 9-10, pp 584-595, issn 0886-9383, 12 p.Article

Using GEMANOVA to explore the pattern generating properties of the Delta-Notch modelISAEVA, Julia; SÆBØ, Solve; WYLLER, John Andreas et al.Journal of chemometrics. 2010, Vol 24, Num 9-10, pp 626-634, issn 0886-9383, 9 p.Article

On the separation of classes: can the Fisher criterion be improved upon when classes have unequal variance-covariance structure?MAGNUS ABERG, K; JACOBSSON, Sven P.Journal of chemometrics. 2010, Vol 24, Num 11-12, pp 650-654, issn 0886-9383, 5 p.Article

Variable selection in regression-a tutorialANDERSEN, C. M; BRO, R.Journal of chemometrics. 2010, Vol 24, Num 11-12, pp 728-737, issn 0886-9383, 10 p.Article

Blind source separation in diffuse reflectance NIR spectroscopy using independent component analysisTOIVIAINEN, M; CORONA, F; PAASO, J et al.Journal of chemometrics. 2010, Vol 24, Num 7-8, pp 514-522, issn 0886-9383, 9 p.Conference Paper

Development of semi-empirical electrotopological index using the atomic charge in QSPR/QSRR models for alcoholsSILVA SOUZA, Erica; KUHNEN, Carlos Alberto; DA SILVA JUNKES, Berenice et al.Journal of chemometrics. 2010, Vol 24, Num 3-4, pp 149-157, issn 0886-9383, 9 p.Conference Paper

Framework for explicit drift correction in multivariate calibration modelsGUJRAL, Paman; AMRHEIN, Michael; WISE, Barry M et al.Journal of chemometrics. 2010, Vol 24, Num 7-8, pp 534-543, issn 0886-9383, 10 p.Conference Paper

In-line analysis of a fluid bed pellet coating process using a combination of near infrared and Raman spectroscopyBOGOMOLOV, Andrey; ENGLER, Maximiliane; MELICHAR, Michael et al.Journal of chemometrics. 2010, Vol 24, Num 7-8, pp 544-557, issn 0886-9383, 14 p.Conference Paper

Response surfaces, desirabilities and rational functions in optimizing sugar productionTAAVITSAINEN, Veli-Matti; LEHTOVAARA, Anssi; LÄHTEENMÄKI, Mira et al.Journal of chemometrics. 2010, Vol 24, Num 7-8, pp 505-513, issn 0886-9383, 9 p.Conference Paper

Robust and classical PLS regression comparedLIEBMANN, Bettina; FILZMOSER, Peter; VARMUZA, Kurt et al.Journal of chemometrics. 2010, Vol 24, Num 3-4, pp 111-120, issn 0886-9383, 10 p.Conference Paper