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
Citations
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Rapid ripening stage classification and dry matter prediction of durian pulp using a pushbroom near infrared hyperspectral imaging system
TL;DR: In this article, a pushbroom near infrared hyperspectral imaging (NIR-HSI) system was used for predicting dry matter (DM) of durian pulp.
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Identifying muscle hemorrhage in rat cadavers with advanced decomposition by FT-IR microspectroscopy combined with chemometrics.
Kai Zhang,Aidong Zhang,Ruina Liu,Haohui Zhang,Hancheng Lin,Ping Zhang,Ping Huang,Zhenyuan Wang +7 more
TL;DR: The feasibility of using FT-IR microspectroscopy combined with chemometrics as a potential approach for identifying muscle hemorrhage in cadavers with advanced decomposition for offering vital evidences in judicial process is demonstrated.
Journal ArticleDOI
Accurate identification of the geographical origins of lily using near-infrared spectroscopy combined with carbon dot-tetramethoxyporphyrin nanocomposite and chemometrics.
Wan-Jun Long,Zikang Hu,Liuna Wei,Hengye Chen,Ting-Kai Liu,Siyu Wang,Yu Guan,Xiaolong Yang,Jian Yang,Haiyan Fu +9 more
TL;DR: In this article , the potential of carbon dot-tetramethoxyporphyrin nanocomposite-based nano-effect near-infrared spectroscopy sensor combined with chemometric method was investigated for the accurate identification lily from different geographical origins.
Journal ArticleDOI
Intelligent analysis of excitation-emission matrix fluorescence fingerprint to identify and quantify adulteration in camellia oil based on machine learning.
TL;DR: EEMF fingerprints coupled with machine learning are expected to provide intelligent and accurate analysis for authenticity detection of CAO.
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Excitation-emission matrix fluorescence spectroscopy coupled with chemometric methods for characterization and authentication of Anhua brick tea
TL;DR: In this paper , Wu et al. presented a method to characterize and authenticate Anhua brick tea by coupling the excitation-emission matrix fluorescence spectroscopy with chemometric methods.
References
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Journal ArticleDOI
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.