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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Open3DQSAR: a new open-source software aimed at high-throughput chemometric analysis of molecular interaction fields.
Paolo Tosco,Thomas Balle +1 more
TL;DR: Flexibility and interoperability with existing molecular modeling software make Open3DQSAR a powerful tool in pharmacophore assessment and ligand-based drug design.
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Development of a new soft sensor method using independent component analysis and partial least squares
TL;DR: In this paper, the independent component analysis (ICA) method was applied to the soft sensor to increase fault detection ability and increase the predictive accuracy of the soft sensors, which achieved higher predictive accuracy than the traditional one.
Journal ArticleDOI
Comparison of multivariate methods for estimating selected soil properties from intact soil cores of paddy fields by Vis–NIR spectroscopy
TL;DR: Wang et al. as mentioned in this paper compared four multivariate techniques (principal components regression, PCR; partial least squares regression, PLSR; and support vector machine regression, SVMR) with the aim of rapidly and accurately predicting soil properties, including soil organic matter (SOM), total nitrogen (TN), total phosphorus (TP), and total potassium (TK).
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A wavelength selection method based on randomization test for near-infrared spectral analysis
TL;DR: In this paper, a new method based on randomization test was proposed for wavelength selection in NIR spectral analysis, which can effectively select the informative wavelength from the measured NIR spectra, and enhance the prediction ability of the PLS model.
Journal ArticleDOI
Omics-based strategies in precision medicine: Toward a paradigm shift in inborn errors of metabolism investigations
TL;DR: In this paper, the authors present state-of-the-art multi-omics data analysis strategies in a clinical context and the challenges of omics-based biomarker translation are discussed.
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.