Journal ArticleDOI
PLS-regression: a basic tool of chemometrics
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
Citations
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Journal ArticleDOI
On a simple approach for determining applicability domain of QSAR models
TL;DR: The present study reports that the web application can be easily used for identification of the X-outliers for training set compounds and detection of the test compounds residing outside the AD using the descriptor pool of the training and test sets.
Journal ArticleDOI
Mass-spectrometry-based metabolomics: limitations and recommendations for future progress with particular focus on nutrition research
Augustin Scalbert,Lorraine Brennan,Oliver Fiehn,Thomas Hankemeier,Bruce S. Kristal,Bruce S. Kristal,Ben van Ommen,Estelle Pujos-Guillot,Elwin Verheij,David S. Wishart,Suzan Wopereis +10 more
TL;DR: The main obstacles limiting progress are reviewed and recommendations are made to improve the mode of collection and preparation of biological samples, the coverage and quality of mass spectrometry analyses, the extraction and exploitation of the raw data, the identification of the metabolites and the biological interpretation of the results.
Journal ArticleDOI
Chemometrics in metabolomics—A review in human disease diagnosis
TL;DR: A closer look at the chemometric methods used and the available results within the field of disease diagnosis is taken, including some current strategies for performing metabolomics studies, especially regarding disease diagnosis.
Journal ArticleDOI
Signatures of Environmental Genetic Adaptation Pinpoint Pathogens as the Main Selective Pressure through Human Evolution
Matteo Fumagalli,Manuela Sironi,Uberto Pozzoli,Anna Ferrer-Admettla,Linda Pattini,Rasmus Nielsen +5 more
TL;DR: It is shown that the diversity of the local pathogenic environment is the predominant driver of local adaptation, and that climate, at least as measured here, only plays a relatively minor role.
Journal ArticleDOI
Structural changes of gut microbiota during berberine-mediated prevention of obesity and insulin resistance in high-fat diet-fed rats.
Xu Zhang,Yufeng Zhao,Menghui Zhang,Xiaoyan Pang,Jia Xu,Chaoying Kang,Meng Li,Chenhong Zhang,Zhiguo Zhang,Yifei Zhang,Xiaoying Li,Guang Ning,Liping Zhao +12 more
TL;DR: The findings suggest that the prevention of obesity and insulin resistance by berberine in HFD-fed rats is at least partially mediated by structural modulation of the gut microbiota, which may help to alleviate inflammation by reducing the exogenous antigen load in the host and elevating SCFA levels in the intestine.
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.