Journal ArticleDOI
PLS-regression: a basic tool of chemometrics
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TLDR
PLS-regression (PLSR) as mentioned in this paper is the PLS approach in its simplest, and in chemistry and technology, most used form (two-block predictive PLS) is a method for relating two data matrices, X and Y, by a linear multivariate model.About:
This article is published in Chemometrics and Intelligent Laboratory Systems.The article was published on 2001-10-28. It has received 7861 citations till now. The article focuses on the topics: Partial least squares regression.read more
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Quantitative predictive models for octanol–air partition coefficients of polybrominated diphenyl ethers at different temperatures
Jingwen Chen,Tom Harner,Ping Yang,Ping Yang,Xie Quan,Shuo Chen,Karl-Werner Schramm,Antonius Kettrup +7 more
TL;DR: The optimal model was selected from the one containing nine theoretical molecular descriptors and 1/T as predictor variables, and the cross-validated Q(2)(cum) value for the optimal model is 0.975, indicating a good predictive ability and stability of the model.
Journal ArticleDOI
Predicting the pKa of Small Molecules
TL;DR: This work surveys the literature on computational methods to predict the pKa of small molecules, and addresses data availability, molecular representations, prediction methods, as well as pKa-specific issues such as mono- and multiprotic compounds.
Journal ArticleDOI
Atmospheric change alters foliar quality of host trees and performance of two outbreak insect species.
TL;DR: The results support the notion that herbivore performance can be affected by atmospheric change through altered foliar quality, but how herbivores will respond will depend on interactions among CO2, O3, and tree species.
Journal ArticleDOI
Attraction of egg-killing parasitoids toward induced plant volatiles in a multi-herbivore context.
Antonino Cusumano,Antonino Cusumano,Berhane T. Weldegergis,Stefano Colazza,Marcel Dicke,Nina E. Fatouros,Nina E. Fatouros +6 more
TL;DR: This investigation on the attraction of egg parasitoids of lepidopteran hosts (Trichogramma brassicae and T. evanescens) toward plant volatiles induced by different insect herbivores in olfactometer bioassays found that Trichogramsma wasps were attracted by volatile induced in the plants by P. Brassicae eggs, but not by those induced by S. exigua eggs, indicating the specificity of the plant responses toward
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Improved variable reduction in partial least squares modelling based on predictive-property-ranked variables and adaptation of partial least squares complexity.
TL;DR: Three new SVR-PPRV methods are proposed, in which a possibility for decreasing the PLS model complexity during the variable reduction process is build in, and the newly developed PPRVR-CAM methods were able to retain significantly smaller numbers of informative variables than the existing SVR, UVE,GA-PLS and UVE-iPLS methods without loss of prediction ability.
References
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Book
Regression Diagnostics: Identifying Influential Data and Sources of Collinearity
TL;DR: In this article, the authors present a method for detecting and assessing Collinearity of observations and outliers in the context of extensions to the Wikipedia corpus, based on the concept of Influential Observations.
Book
A User's Guide to Principal Components
TL;DR: In this paper, the authors present a directory of Symbols and Definitions for PCA, as well as some classic examples of PCA applications, such as: linear models, regression PCA of predictor variables, and analysis of variance PCA for Response Variables.
Journal ArticleDOI
A Leisurely Look at the Bootstrap, the Jackknife, and Cross-Validation
Bradley Efron,Gail Gong +1 more
TL;DR: This paper reviewed the nonparametric estimation of statistical error, mainly the bias and standard error of an estimator, or the error rate of a prediction rule, at a relaxed mathematical level, omitting most proofs, regularity conditions and technical details.