3D superposition of chemical fragments for N-membered rings: application to conformational analysisKESSLER, Mathieu; PEREZ, José.Journal of chemometrics. 2011, Vol 25, Num 1-2, pp 1-9, issn 0886-9383, 9 p.Article

A new third-order calibration method with application for analysis of four-way data arraysFU, Hai-Yan; WU, Hai-Long; YU, Yong-Jie et al.Journal of chemometrics. 2011, Vol 25, Num 7-8, pp 408-429, issn 0886-9383, 22 p.Article

A quantum chemical and chemometric study of sesquiterpene lactones with cytotoxicity against tumor cellsARANTES, Francisco F. P; BARBOSA, Luiz C. A; MALTHA, Célia R. A et al.Journal of chemometrics. 2011, Vol 25, Num 7-8, pp 401-407, issn 0886-9383, 7 p.Article

Construction of stable multivariate calibration models using unsupervised segmented principal component regressionHEMMATEENEJAD, Bahram; KARIMI, Sadegh.Journal of chemometrics. 2011, Vol 25, Num 3-4, pp 139-150, issn 0886-9383, 12 p.Article

Cross fitted partial least squares (CF-PLS): an alternative algorithm for a more reliable PLSCLOAREC, Olivier.Journal of chemometrics. 2011, Vol 25, Num 3-4, pp 208-215, issn 0886-9383, 8 p.Article

Kohonen classification applying 'missing variables' criterion to evaluate the p-boronophenylalanine human-body-concentration decreasing profile of boron neutron capture therapy patientsMAGAILANES, Jorge; GARCIA-REIRIZ, Alejandro; LIBERMAN, Sara et al.Journal of chemometrics. 2011, Vol 25, Num 5-6, pp 340-348, issn 0886-9383, 9 p.Article

OnPLS-a novel multiblock method for the modelling of predictive and orthogonal variationLÖFSTEDT, Tommy; TRYGG, Johan.Journal of chemometrics. 2011, Vol 25, Num 7-8, pp 441-455, issn 0886-9383, 15 p.Article

Sum of ranking differences for method discrimination and its validation: comparison of ranks with random numbersHEBERGER, Károly; KOLLAR-HUNEK, Klára.Journal of chemometrics. 2011, Vol 25, Num 3-4, pp 151-158, issn 0886-9383, 8 p.Article

Three-way analysis of a designed compost experiment using near-infrared spectroscopy and laboratory measurementsLILLHONGA, Tom; GELADI, Paul.Journal of chemometrics. 2011, Vol 25, Num 3-4, pp 193-200, issn 0886-9383, 8 p.Article

Calibration transfer of near-IR partial least squares property models of fuels using virtual standardsCOOPER, John B; LARKIN, Christopher M; ABDELKADER, Mohamed F et al.Journal of chemometrics. 2011, Vol 25, Num 9-10, pp 496-505, issn 0886-9383, 10 p.Article

One stop shopping: feature selection, classification and prediction in a single stepLAVINE, Barry K; NUGURU, Kadambari; MIRJANKAR, Nikhil et al.Journal of chemometrics. 2011, Vol 25, Num 3-4, pp 116-129, issn 0886-9383, 14 p.Conference Paper

Predictive power of LDA to discriminate abnormal wine fermentationsURTUBIA, Alejandra; ROGER, Jean-Michel.Journal of chemometrics. 2011, Vol 25, Num 7-8, pp 382-388, issn 0886-9383, 7 p.Conference Paper

Comparison and improvement of commonly applied statistical approaches for identification of plant species from IR spectraKOKALJ, Meta; STRGULC KRAJSEK, Simona; OMAHEN BRATUSA, Jasmina et al.Journal of chemometrics. 2010, Vol 24, Num 9-10, pp 611-616, issn 0886-9383, 6 p.Article

Computational performance and cross-validation error precision of five PLS algorithms using designed and real data setsMARTINS, João Paulo A; TEOFILO, Reinaldo F; FERREIRA, Márcia M. C et al.Journal of chemometrics. 2010, Vol 24, Num 5-6, pp 320-332, issn 0886-9383, 13 p.Article

Statistical evaluation of non-profile analyses for the in vitro bioequivalenceCHIU, Shih-Ting; TSAI, Pei-Ying; LIU, Jen-Pei et al.Journal of chemometrics. 2010, Vol 24, Num 9-10, pp 617-625, issn 0886-9383, 9 p.Article

Comparison of multivariate methods for quantitative determination with transmission Raman spectroscopy in pharmaceutical formulationsFRANSSON, Magnus; JOHANSSON, Jonas; SPAREN, Anders et al.Journal of chemometrics. 2010, Vol 24, Num 11-12, pp 674-680, issn 0886-9383, 7 p.Article

Gaussian mixture models for the classification of high-dimensional vibrational spectroscopy dataJACQUES, Julien; BOUVEYRON, Charles; GIRARD, Stéphane et al.Journal of chemometrics. 2010, Vol 24, Num 11-12, pp 719-727, issn 0886-9383, 9 p.Article

Interaction study with rats given two flame retardants: polybrominated diphenyl ethers (Bromkal 70-5 DE) and chlorinated paraffins (Cereclor 70L)LUNDSTEDT-ENKEL, Katrin; KARLSSON, Daniel; DARNERUD, Per Ola et al.Journal of chemometrics. 2010, Vol 24, Num 11-12, pp 710-718, issn 0886-9383, 9 p.Article

Is your QSAR/QSPR descriptor real or trash?KIRAIJ, Rudolf; FERREIRA, Márcia M. C.Journal of chemometrics. 2010, Vol 24, Num 11-12, pp 681-693, issn 0886-9383, 13 p.Article

The evolution of partial least squares models and related chemometric approaches in metabonomics and metabolic phenotypingFONVILLE, Judith M; RICHARDS, Selena E; BARTON, Richard H et al.Journal of chemometrics. 2010, Vol 24, Num 11-12, pp 636-649, issn 0886-9383, 14 p.Article

Conferentia Chemometrica 2009HEBERGER, Karoly.Journal of chemometrics. 2010, Vol 24, Num 3-4, issn 0886-9383, 140 p.Conference Proceedings

A chemometric approach to the environmental problem of predicting toxicity in contaminated sedimentsALVAREZ-GUERRA, Manuel; BALLABIO, Davide; AMIGO, José Manuel et al.Journal of chemometrics. 2010, Vol 24, Num 7-8, pp 379-386, issn 0886-9383, 8 p.Conference Paper

A physiochemical theory on the applicability of soft mathematical models—experimentally interpretedMUNCK, L; JESPERSEN, B. Møller; RINNAN, A et al.Journal of chemometrics. 2010, Vol 24, Num 7-8, pp 481-495, issn 0886-9383, 15 p.Conference Paper

Deterministic fallacies and model validationHAWKINS, Douglas M; KRAKER, Jessica.Journal of chemometrics. 2010, Vol 24, Num 3-4, pp 188-193, issn 0886-9383, 6 p.Conference Paper

Evaluation of model predictive ability by external validation techniquesCONSONNI, Viviana; BALLABIO, Davide; TODESCHINI, Roberto et al.Journal of chemometrics. 2010, Vol 24, Num 3-4, pp 194-201, issn 0886-9383, 8 p.Conference Paper