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The detonation heat prediction of nitrogen-containing compounds based on quantitative structure-activity relationship (QSAR) combined with random forest (RF)

期刊: CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 2021; 213 ()

The detonation heat is the main performance index of ammunition used in air-to-air and underwater weapons. In the present work, a method for predictin......

Risk based arsenic rational sampling design for public and environmental health management

期刊: CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 2021; 211 ()

Groundwater contaminated with arsenic has been recognized as a global threat, which negatively impacts human health. Populations that rely on private ......

Probing impact of molecular structure on bulk modulus and impact sensitivity of energetic materials by machine learning methods

期刊: CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 2021; 215 ()

Machine learning (ML) can map the complex relationship between structures and properties, thus exhibiting great promise in various fields. The bulk mo......

2-hydr_Ensemble: Lysine 2-hydroxyisobutyrylation identification with ensemble method

期刊: CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 2021; 215 ()

Lysine 2-hydroxyisobutyrylation is a novel detected post translational modification type in the research of proteomics. Such modification research may......

Adversarial nets for baseline correction in spectra processing

期刊: CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 2021; 213 ()

Almost all kinds of spectra data, such as Raman spectroscopy, X-Ray Diffraction (XRD), mass spectroscopy, and infrared spectroscopy, etc., are interru......

Integrative and sparse singular value decomposition method for biclustering analysis in multi-sources dataset

期刊: CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 2021; 211 ()

Multi-sources dataset analysis has been researched for a few years and it aims at improving the potential performance for discoveries by combining dat......

Spectral partition correlation based on Voigt function for Raman spectral library search

期刊: CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 2021; 215 ()

Raman spectral library search revolves around matching unknown query spectra with reference spectra in library based on similarity metrics, which play......

Dynamic Non-Gaussian hybrid serial modeling for industrial process monitoring

期刊: CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 2021; 216 ()

Process monitoring has been widely used for fault detection and performance supervision in modern industrial processes. Nevertheless, hybrid character......

DeepnsSNPs: Accurate prediction of non-synonymous single-nucleotide polymorphisms by combining multi-scale convolutional neural network and residue environment information

期刊: CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 2021; 215 ()

Non-synonymous single-nucleotide polymorphisms (nsSNPs) is a typical kind of genetic variant, and more than 6000 diseases have been detected to be cau......

Adaptive LASSO logistic regression based on particle swarm optimization for Alzheimer's disease early diagnosis

期刊: CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 2021; 215 ()

Accurate classification of Alzheimer's disease (AD) and its prodromal stage mild cognitive impairment (MCI) play key roles in computer-assisted interv......

Incipient fault detection benefited from voting fusion strategy on analysis of process variation

期刊: CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 2021; 215 ()

Actual industrial processes often have complex system dynamics and operating conditions may vary over time. Thus the constant control limits (CCLs) ar......

Dimensionality reduction based multi-kernel framework for drug-target interaction prediction

期刊: CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 2021; 212 ()

The prediction of novel drug-target interactions (DTIs) has intrinsic significance in drug discovery research. Wetlab experiments of DTIs are laboriou......

Global-local based wavelet functional principal component analysis for fault detection and diagnosis in batch processes

期刊: CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 2021; 212 ()

Functional data analysis has the natural advantages to handle the problems three-dimensional (3D) data, nonlinear and uneven-duration in batch process......

Process abnormity identification by fuzzy logic rules and expert estimated thresholds derived certainty factor

期刊: CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 2021; 209 ()

Abnormity identification plays a significant role in keeping a process healthy and safe. The rule-based expert system (RB-ES) is an efficient approach......

The prediction of human DNase I hypersensitive sites based on DNA sequence information

期刊: CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 2021; 209 ()

DNase I hypersensitive sites (DHSs) are special regions of the chromosome with loose structure that can be recognized, bound, and cleaved by DNase I e......

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