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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Chemometrics web app part 1: Data handling
TL;DR: In this article , the authors report the release and usability of the Data Handling App, an R application to perform an initial evaluation and treatment of the data, which allows using the data directly from the analytical instrument, so it does not require a deep knowledge of R software for the user.
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Automated Computational Detection of Disease Activity in ANCA-Associated Glomerulonephritis Using Raman Spectroscopy: A Pilot Study
Adam D. Morris,Daniel L. D. Freitas,Kássio M. G. Lima,Lauren James Floyd,Mark E. Brady,Ajay Dhaygude,A. W. Rowbottom,Francis Martin +7 more
TL;DR: The application of machine learning in conjunction with Raman spectroscopy is evaluated as an innovative low-cost technique for the automated computational detection of disease activity in anti-neutrophil cytoplasmic autoantibody (ANCA)-associated glomerulonephritis (AAGN).
Journal ArticleDOI
Identification of human and non-human bloodstains on rough carriers based on ATR-FTIR and chemometrics
Gongji Wang,Wumin Cai,Hao Wu,Canyu Yang,Kai Yu,Ruina Liu,Xin Wei,Hancheng Lin,Qinru Sun,Zhenyuan Wang +9 more
TL;DR: Wang et al. as discussed by the authors used Fourier Transform infrared spectroscopy (FTIR) and chemometrics to establish a prediction model for rapid identification of bloodstains on rough carriers.
Journal ArticleDOI
Effect of a bioconverted product of Lotus corniculatus seed on the axillary microbiome and body odor.
Min-Ji Kim,Setu Bazie Tagele,HyungWoo Jo,Min-Chul Kim,YeonGyun Jung,Yeong-Jun Park,Jai-Hyun So,Hae Jin Kim,Ho Jin Kim,Dong-Geol Lee,Seunghyun Kang,Jae-Ho Shin +11 more
TL;DR: In this paper, a Lactobacillus acidophilus KNU-02-mediated bioconverted product (BLC) of Lotus corniculatus seed was used to reduce axillary malodor and its effect on the associated axillary microbiota.
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Electrolyte Analysis in Blood Serum by Laser-Induced Breakdown Spectroscopy Using a Portable Laser
Zhong Feng,Shuaishuai Li,Tianyu Gu,Xiang Zhao,Zixu Zhang,Zhifu Yang,Jiajia Hou,Jia Zhu,Dacheng Zhang +8 more
TL;DR: In this paper , a self-developed portable LIBS instrument was used to measure blood serum samples supported by glass slides and filter paper, and the partial least squares regression (PLSR) method was employed for predicting the concentrations of K, Na, Ca from serum LIBS spectra.
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.