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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Book ChapterDOI
Current Modeling Methods Used in QSAR/QSPR
Liew Chin Yee,Yap Chun Wei +1 more
TL;DR: Various methods, such as in vitro, in vivo, or in silico methods, are being used early in the drug development stage to filter out potential failures and it will be useful to predict these failures prior to the clinical stage in order to reduce drug development costs.
Journal ArticleDOI
Simulation of maize yield in current and changed climatic conditions: Addressing modelling uncertainties and the importance of bias correction in climate model simulations
TL;DR: In this article, an ensemble probabilistic approach was used to address the uncertainties in climate model simulations as well as parametric uncertainties in a dynamic crop model, when simulating maize growth and development.
Journal ArticleDOI
In situ investigation of solid-liquid catalytic interfaces by attenuated total reflection infrared spectroscopy
TL;DR: In this article, attenuated total reflection infrared (ATR-IR) spectroscopy was used for in situ analysis of supported catalyst−liquid interfaces, where thin (ca. 10 μm) films of a 5 wt % Pt/γ-Al2O3 catalyst were deposited onto the surface of a germanium waveguide.
Journal ArticleDOI
Quantitative dynamics of triacylglycerol accumulation in microalgae populations at single-cell resolution revealed by Raman microspectroscopy
Tingting Wang,Yuetong Ji,Yun Wang,Jing Jia,Jing Li,Shi Huang,Danxiang Han,Qiang Hu,Wei E. Huang,Jian Xu +9 more
TL;DR: Results show that SCRS can serve as a label-free and non-invasive proxy for quantitatively tracking and screening cellular TAG content in real-time at single-cell level and revealed the dynamics of heterogeneity in TAG production among cells in each isogenic population.
Journal ArticleDOI
Lipostar, a Comprehensive Platform-Neutral Cheminformatics Tool for Lipidomics
Laura Goracci,Sara Tortorella,Paolo Tiberi,Roberto Maria Pellegrino,Alessandra Di Veroli,Aurora Valeri,Gabriele Cruciani +6 more
TL;DR: Lipostar is developed, novel vendor-neutral high-throughput software that effectively supports both targeted and untargeted LC-MS lipidomics, implementing data acquisition, user-friendly multivariate analysis, and advanced lipid identification protocols that can work with or without the support of preformed lipid databases.
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.