Journal ArticleDOI
Classification tools in chemistry. Part 1: linear models. PLS-DA
Davide Ballabio,Viviana Consonni +1 more
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TLDR
The common steps to calibrate and validate classification models based on partial least squares discriminant analysis are discussed in the present tutorial, and issues to be evaluated during model training and validation are introduced and explained using a chemical dataset.Abstract:
The common steps to calibrate and validate classification models based on partial least squares discriminant analysis are discussed in the present tutorial. All issues to be evaluated during model training and validation are introduced and explained using a chemical dataset, composed of toxic and non-toxic sediment samples. The analysis was carried out with MATLAB routines, which are available in the ESI of this tutorial, together with the dataset and a detailed list of all MATLAB instructions used for the analysis.read more
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Geographical Origin Traceability of Medicine Food Homology Species based on an Extract-and-Shoot Inductively Coupled Plasma Mass Spectrometry method and Chemometrics
TL;DR: In this paper , an extract-and-shoot sample preparation method based on inductively coupled plasma mass spectrometry (ICP-MS) was proposed for fast and efficient geographical origin traceability of medicine food homology species (MFHs).
Journal ArticleDOI
Variable Selection and Biomarker Correlation in the Analysis of Mycoplasma pneumoniae Strains by Surface-Enhanced Raman Spectroscopy
TL;DR: variable selection method of variable importance in projection (VIP) is used to identify Raman bands important in M. pneumoniae strain classification, and VIP analysis of mutants lacking P40/P90, correlated certain Ramanbands important in distinguishing genotypes, with specific mycoplasma surface protein composition and presentation.
Journal ArticleDOI
Simultaneous automated image analysis and Raman spectroscopy of powders at an individual particle level
Andrea Sekulovic,R. Verrijk,Thomas Rades,Adam D. Grabarek,Wim Jiskoot,Andrea Hawe,Jukka Rantanen +6 more
TL;DR: Simultaneous automated image analysis and Raman spectroscopy of powders at an individual particle level has its potential in accurate detection of low amounts of unwanted solid forms in particulate raw material samples.
Journal ArticleDOI
Individual and cyclic estrogenic profile in women: Structure and variability of the data.
Cristina Bozzolino,Sara Vaglio,Eleonora Amante,Eugenio Alladio,Enrico Gerace,Alberto Salomone,Marco Vincenti +6 more
TL;DR: Examining in detail the cyclic variability of a wide estrogens' panel and to interpret it by multivariate statistics may find prospective application in fertility studies and the investigation of endocrinology disorders and other hormone-dependent diseases.
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Identification of antemortem and postmortem fractures in a complex environment by FTIR spectroscopy based on a rabbit tibial fracture self-control model
Kai Yu,Hao Wu,Chen Shen,Huiyu Li,Xin Wei,Ruina Liu,Wumin Cai,Gongji Wang,Qinru Sun,Zhenyuan Wang +9 more
TL;DR: In this article, a combination of Fourier transform infrared spectroscopy (FTIR) and chemometrics was used to identify antemortem and postmortem fractures in complex environments.
References
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Beware of q2
TL;DR: It is argued that the high value of LOO q2 appears to be the necessary but not the sufficient condition for the model to have a high predictive power, which is the general property of QSAR models developed using LOO cross-validation.
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Computer Aided Design of Experiments
Robert W. Kennard,L. A. Stone +1 more
TL;DR: A computer oriented method which assists in the construction of response surface type experimental plans takes into account constraints met in practice that standard procedures do not consider explicitly.
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PLS regression methods
TL;DR: In this paper, the mathematical and statistical structure of PLS regression is developed and the PLS decomposition of the data matrices involved in model building is analyzed. But the PLP regression algorithm can be interpreted in a model building setting.
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Kohonen and counterpropagation artificial neural networks in analytical chemistry
TL;DR: The principles of the Kohonen and counterpropagation artificial neural network (K-ANN and CP-ANN) learning strategy is described and the use of both methods is explained with several examples from analytical chemistry.
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Calculation of the reliability of classification in discriminant partial least-squares binary classification
TL;DR: This method, called Probabilistic Discriminant Partial Least Squares (p-DPLS), integrates DPLS, density methods and Bayes decision theory in order to take into account the uncertainty of the predictions in DPLs.