Journal of Chemometrics

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On unifying multiblock analysis with application to decentralized process monitoring
Journal of Chemometrics - Tập 15 Số 9 - Trang 715-742 - 2001
S. Joe Qin, Sergio Monforte, Michael J. Piovoso
AbstractWesterhuis et al. (J. Chemometrics 1998; 12: 301–321) show that the scores of consensus PCA and multiblock PLS (Westerhuis and Coenegracht, J. Chemometrics 1997; 11: 379–392) can be calculated directly from the regular PCA and PLS s...... hiện toàn bộ
Analytic formulas of peak current in cyclic voltammogram: Machine learning as an alternative way?
Journal of Chemometrics - Tập 35 Số 3 - 2021
Sheng Sun, Bochao Zhang, Jiahao Wang, Kaikai Li, Yao Gao, Tong‐Yi Zhang
AbstractCyclic voltammetry is most widely used in the study of electrode kinetics. The peak current density (Ip) in a cyclic voltammogram (CV) is a function of many parameters involved in the kinetics, thereby being an indicator of the reaction mechanism. Analytic expressions of Ip...... hiện toàn bộ
A short history of chemometrics: a personal view
Journal of Chemometrics - Tập 28 Số 10 - Trang 749-760 - 2014
Richard G. Brereton
This article traces chemometrics back to its origins in scientific computing in the 1960s. Its development is compared in other computational disciplines such as bioinformatics. The change in geographical origins of papers published in the core chemometrics literature is discussed. It is concluded that the level of core activities in this area has hardly changed over several decades, whils...... hiện toàn bộ
O2‐PLS, a two‐block (X–Y) latent variable regression (LVR) method with an integral OSC filter
Journal of Chemometrics - Tập 17 Số 1 - Trang 53-64 - 2003
Johan Trygg, Svante Wold
AbstractThe O2‐PLS method is derived from the basic partial least squares projections to latent structures (PLS) prediction approach. The importance of the covariation matrix (Y TX) is pointed out in relation to both the prediction model and the structured noise in both X and ...... hiện toàn bộ
Partial least squares for discrimination
Journal of Chemometrics - Tập 17 Số 3 - Trang 166-173 - 2003
Matthew L Barker, William S. Rayens
AbstractPartial least squares (PLS) was not originally designed as a tool for statistical discrimination. In spite of this, applied scientists routinely use PLS for classification and there is substantial empirical evidence to suggest that it performs well in that role. The interesting question is: why can a procedure that is principally designed for overdetermined...... hiện toàn bộ
O2‐PLS for qualitative and quantitative analysis in multivariate calibration
Journal of Chemometrics - Tập 16 Số 6 - Trang 283-293 - 2002
Johan Trygg
AbstractIn this paper the O‐PLS method [1] has been modified to further improve its interpretational functionality to give (a) estimates of the pure constituent profiles in X as well as model (b) the Y‐orthogonal variation in X, (c) the X‐orthogonal variation in Y and (d) the joint X–Y covariation...... hiện toàn bộ
A framework for sequential multiblock component methods
Journal of Chemometrics - Tập 17 Số 6 - Trang 323-337 - 2003
Age K. Smilde, Johan A. Westerhuis, S. De Jong
AbstractMultiblock or multiset methods are starting to be used in chemistry and biology to study complex data sets. In chemometrics, sequential multiblock methods are popular; that is, methods that calculate one component at a time and use deflation for finding the next component. In this paper a framework is provided for sequential multiblock methods, including hi...... hiện toàn bộ
Multi-way principal components-and PLS-analysis
Journal of Chemometrics - Tập 1 Số 1 - Trang 41-56 - 1987
Svante Wold, Paul Geladi, Kim H. Esbensen, Jerker Öhman
Genetic algorithms in chemometrics and chemistry: a review
Journal of Chemometrics - Tập 15 Số 7 - Trang 559-569 - 2001
Riccardo Leardi
AbstractThe use of genetic algorithms has been growing exponentially since Holland published the first papers about them. Thanks to the extraordinary increase in calculation power, nowadays it is possible to apply them to extremely complex problems. A considerable number of papers in which genetic algorithms have been applied have been published in several scientif...... hiện toàn bộ
Process analytical technology: a critical view of the chemometricians
Journal of Chemometrics - Tập 26 Số 6 - Trang 299-310 - 2012
Alexey L. Pomerantsev, Oxana Ye. Rodionova
The role of chemometrics in process analytical technology (PAT) solutions development is presented in the review on the basis of publications from 1993 to 2011. Main areas of application, stages of implementation, instruments, and chemometric methods used for the PAT implementations are reviewed. Generally speaking, PAT is considered to be an approach applicable not only in pharmaceutical ...... hiện toàn bộ
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