Journal of Chemometrics
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Deflation in multiblock PLS
Journal of Chemometrics - Tập 15 Số 5 - Trang 485-493 - 2001
AbstractThis paper describes some of the deflation problems in multiblock PLS.
Deflation of X using block scores leads to inferior prediction of Y. Deflation
of X using super scores gives the same predictions as standard PLS with all
variables in one large X‐block, but the information of the separate blocks gets
mixed up owing to the deflation of X. If Y is deflated using the super score
instead, ...
On unifying multiblock analysis with application to decentralized process monitoring
Journal of Chemometrics - Tập 15 Số 9 - Trang 715-742 - 2001
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 scores respectively. In this paper we show that both the loadings and
scores of consensus PCA can be calculated directly from those of regular PCA,
and the multi...
Analytic formulas of peak current in cyclic voltammogram: Machine learning as an alternative way?
Journal of Chemometrics - Tập 35 Số 3 - 2021
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 for reversible and
irreversible reactions, proposed by Randles–Sevcik equations via dimensional
analysis and numerica...
A short history of chemometrics: a personal view
Journal of Chemometrics - Tập 28 Số 10 - Trang 749-760 - 2014
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, whilst
there ...
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
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 Y. Structured noise in X (or Y) is
defined as the systematic variation of X (or Y) not linearly correlated with Y
(or X). E...
Partial least squares for discrimination
Journal of Chemometrics - Tập 17 Số 3 - Trang 166-173 - 2003
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 regression problems
locate and e...
O2‐PLS for qualitative and quantitative analysis in multivariate calibration
Journal of Chemometrics - Tập 16 Số 6 - Trang 283-293 - 2002
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. It is also
predictive in both ways, X ↔ Y. We call this the O2‐PLS approach. In earlier
papers we di...
A framework for sequential multiblock component methods
Journal of Chemometrics - Tập 17 Số 6 - Trang 323-337 - 2003
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 hierarchical PCA (HPCA;
two version...
Multi-way principal components-and PLS-analysis
Journal of Chemometrics - Tập 1 Số 1 - Trang 41-56 - 1987
Genetic algorithms in chemometrics and chemistry: a review
Journal of Chemometrics - Tập 15 Số 7 - Trang 559-569 - 2001
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 scientifical
journals. This review is of ...
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