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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First report on interspecies quantitative correlation of ecotoxicity of pharmaceuticals
Supratik Kar,Kunal Roy +1 more
TL;DR: This study has developed interspecies toxicity correlation between Daphnia magna (zooplankton) and fish assessing the ecotoxicological hazard potential of diverse 77 pharmaceuticals and will allow a better and comprehensive risk assessment of pharmaceuticals for which toxicity data is missing for a particular endpoint.
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Model-Based Design of Tailor-Made Biofuels
Manuel Dahmen,Wolfgang Marquardt +1 more
TL;DR: A framework for model-based fuel design that is envisioned to guide experimental investigation toward the most promising molecular entities is presented and a novel rule-based generator of molecular structures is introduced to refunctionalize and join molecular graphs of predefined biobased intermediates in an attempt to resemble carbon- and energy-efficient biofuel synthesis.
Journal ArticleDOI
Investigating the Capability of Few Strategically Placed Worldview-2 Multispectral Bands to Discriminate Forest Species in KwaZulu-Natal, South Africa
TL;DR: Results indicate that multispectral information characterized by greater spatial resolution can successfully discriminate between and within forest species, thus providing an accurate framework for commercial forest species mapping.
Journal ArticleDOI
Lipid quantification method using FTIR spectroscopy applied on cancer cell extracts
TL;DR: Partial least square (PLS) models based on FTIR spectra able to quantify lipids in complex mixtures such as cell extracts appear reliable and could be applied for high throughput measurements.
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Predicting rate constants of hydroxyl radical reactions with organic pollutants: Algorithm, validation, applicability domain, and mechanistic interpretation
TL;DR: In this article, experimental data for log kOH of 722 organic chemicals were employed to develop quantitative structure-activity relationships (QSARs) for kOH, applying 22 molecular structural descriptors and partial least squares (PLS) regression.
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.