Chemometrics and Intelligent Laboratory Systems

Article	Citations
Avoiding misleading predictions in fluorescence-based soft sensors using autoencoders	106
Editorial Board	71
Editorial Board	69
plug im ! software for comprehensive two-dimensional gas chromatography with vacuum ultraviolet detection – A tutorial	69
New structure-based models for the prediction of flash point and autoignition temperatures of alkyl esters	68
Can we gain insight about the ductile behavior of materials by using polymer informatics?	63
Risk of false conformity decisions in LAL gel-clot test due to false-negative results	58
A short note on achieving similar performance to deep learning with practical chemometrics	57
GAN meets chemometrics: Segmenting spectral images with pixel2pixel image translation with conditional generative adversarial networks	57
Editorial Board	48
Approaches to reducing rotational ambiguity in receptor modeling of ambient particulate matter	47
Improved Kernel Entropy Composition Analysis method for transgenic cotton seeds recognition based on Terahertz Spectroscopy	47
Inter-Relational Mahalanobis SAE with semi-supervised strategy for fault classification in chemical processes	46
Smartphone-based colorimetric method for decentralized wastewater treatment monitoring by inexperienced users	44
Two-stage iteratively reweighted smoothing splines for baseline correction	44
Estimation of feeding composition content based on novel variable sliding window method and layered data reconciliation with multiple modes	43
Editorial Board	42
A tutorial on automatic hyperparameter tuning of deep spectral modelling for regression and classification tasks	41
Structural attributes driving λmax towards NIR region: A QSPR approach	41
Intelligent non-destructive measurement of coal moisture via microwave spectroscopy and chemometrics	39
Dynamic Bayesian networks for temporal prediction of chemical radioisotope levels in nuclear power plant reactors	36
Partial Least Squares - Diffusion Tensor Imaging (PLS-DTI): A novel approach for biomarker imaging in breast cancer	35
Evaluation of a novel computer dye recipe prediction method based on the PSO-LSSVM models and single reactive dye database	35
Selecting relevant wavelength intervals for PLS calibration based on absorbance interquartile ranges	33
Complexation of cress seed mucilage and β-lactoglobulin; optimization through response surface methodology and adaptive neuro-fuzzy inference system (ANFIS)	31

Machine learning based modeling for estimation of drug solubility in supercritical fluid by adjusting important parameters	31
Classification of cow diet based on milk Mid Infrared Spectra: A data analysis competition at the “International Workshop on Spectroscopy and Chemometrics 2022”	31
Distribution-free prediction regions of multivariate response PLS models with applications to NIR datasets	31
Layer-wise-residual-driven approach for soft sensing in composite dynamic system based on slow and fast time-varying latent variables	29
Instance transfer partial least squares for semi-supervised adaptive soft sensor	28
Homogeneity tests for functional data based on depth-depth plots with chemical applications	28
Estimation of human bloodstains time since deposition using ATR-FTIR spectroscopy and chemometrics in simulated crime conditions	27
RADIC:A tool for diagnosing COVID-19 from chest CT and X-ray scans using deep learning and quad-radiomics	27
Editorial Board	26
An unsupervised gene selection method based on multivariate normalized mutual information of genes	25
Investigation of process history and underlying phenomena associated with the synthesis of plutonium oxides using Vector Quantizing Variational Autoencoder	24
Editorial Board	23
Response oriented covariates selection (ROCS) for fast block order- and scale-independent variable selection in multi-block scenarios	23
Improved salp swarm optimization algorithm based on a robust search strategy and a novel local search algorithm for feature selection problems	23
An alternative for the robust assessment of the repeatability and reproducibility of analytical measurements using bivariate dispersion	23
Smart chemometrics spectrophotometry for rapid simultaneous quantitative determination of paracetamol, diphenhydramine, and phenylephrine in commercial tablet compared to high-performance liquid chrom	22
Peak deconvolution with significant noise suppression and stability using a facile numerical approach in Fourier space	22
Identifying the antioxidant activity of tripeptides based on sequence information and machine learning	22
Evaluation of a robust regression method (RoBoost-PLSR) to predict biochemical variables for agronomic applications: Case study of grape berry maturity monitoring	21
A hybrid ensemble-filter wrapper feature selection approach for medical data classification	21
Deep reinforced neural network model for cyto-spectroscopic analysis of epigenetic markers for automated oral cancer risk prediction	21
SelectWave: A graphical user interface for wavelength selection and spectral data analysis	20
A novel non-integer order Savitzky–Golay derivative function of visible and near-infrared spectra for improving prediction accuracy of phosphorus in pig manure	20
Correlation coefficient distribution and its application in the comparison of chemical data sets	19
HEnsem_DTIs: A heterogeneous ensemble learning model for drug-target interactions prediction	19
Geographic authentication of argentinian teas by combining one-class models and discriminant methods for modeling near infrared spectra	19
Clustering method for the construction of machine learning model with high predictive ability	19
Application of Gaussian process regression and asymmetric least squares baseline algorithm on the determination of electrochemical sensor characteristics: A case study on SARS-CoV-2 glucometer	18
The effective monitoring of eleven crucial parameters that describe the condition of cultivated Haplic Luvisol soils using fourier-transformed near-infrared spectroscopy	18
Multi-classification deep CNN model for diagnosing COVID-19 using iterative neighborhood component analysis and iterative ReliefF feature selection techniques with X-ray images	18
Probing impact of molecular structure on bulk modulus and impact sensitivity of energetic materials by machine learning methods	17
A novel Covid-19 and pneumonia classification method based on F-transform	17
Estimating the boundaries of the feasible profiles in the bilinear decomposition of multi-component data matrices	17
Development of a non-targeted approach using three handheld spectrometers combined with ensemble classifiers for authentication of bovine milk	16
Hierarchical method and hyperspectral images for classification of blood stains on colored and printed fabrics	16
Discrimination and source correspondence of black gel inks using Raman spectroscopy and chemometric analysis with UMAP and PLS-DA	16
An effective statistical process control scheme for industrial environmental monitoring	16
Adaptive Artificial Neural Network in near infrared spectroscopy for standard-free calibration transfer	16
An adaptive strategy to improve the partial least squares model via minimum covariance determinant	15
Quantum chemical descriptors in quantitative structure–activity relationship models and their applications	15
Machine learning regression algorithms for generating chemical element maps from X-ray fluorescence data of paintings	15
Majority scoring based PLS filter mixture for variable selection in spectroscopic data	15
Robust probabilistic principal component regression with switching mixture Gaussian noise for soft sensing	15
Dimensionality reduction based multi-kernel framework for drug-target interaction prediction	15
Determination of microplastics by FTIR spectroscopy based on quaternion parallel feature fusion and support vector machine	14
Combining class-modelling and discriminant methods for improvement of products authentication	14
Fast partial quantile regression	14
Calibration transfer by likelihood maximization: A standard-free approach capable of handling non-overlapping wavelength ranges	14
How noise affects the band boundaries in multivariate curve resolution	14
Spectral pre-processing and non-linear calibration with convolutional kernel partial least-squares. Teaching new tricks to an old dog	14

Implication of phenol red in quantification of cultured cancerous cells using near-infrared spectroscopy and aquaphotomics	14
Validation of classification models in cancer studies using simulated spectral data – A “sandbox” concept	14
Authentication of soothing herbs by UV–vis spectroscopic and chromatographic data fusion strategy	14
Novel space projection interpolation based virtual sample generation for solving the small data problem in developing soft sensor	14
An intelligent biosensing procedure based on three-way calibrations and generation of second-order hydrodynamic square wave voltammetric data for detection of DNA damage and simultaneous biosensing of	14
In silico prediction of fragrance retention grades for monomer flavors using QSPR models	14
Quantitative NIR spectroscopy for determination of degree of polymerisation of historical paper	14
Efficacy of Transfer Learning-based ResNet models in Chest X-ray image classification for detecting COVID-19 Pneumonia	14
Deep denoising autoencoder-assisted continuous scoring of peak quality in high-resolution LC−MS data	13
Development of a new approach for rapid identification and classification of uranium ore concentrate powders using textural and spectroscopy signatures	13
Enhancing quantitative 1H NMR model generalizability on honey from different years through partial least squares subspace and optimal transport based unsupervised domain adaptation	13
A note on neighborhood first Zagreb energy and its significance as a molecular descriptor	13
Comparison of the efficacies of Huangqi-Danshen herbal pair compatibility with wild-simulated and transplanted Astragali Radix based on a novel metabolomics strategy	13
Mixture Gaussian process model with Gaussian mixture distribution for big data	13
MRMD-palm: A novel method for the identification of palmitoylated protein	13
RKPCA-based approach for fault detection in large scale systems using variogram method	13
γ-polyglutamic acid fermentation monitoring with ATR-FTIR spectroscopy based on a shallow convolutional neural network combined with data augmentation and attention module	13
Capturing connectivity information from process flow diagrams by sequential-orthogonalized PLS to improve soft-sensor performance	13
Lipid Quant 2.1: Open-source software for identification and quantification of lipids measured by lipid class separation QTOF high-resolution mass spectrometry methods	13
Surface-enhanced Raman spectroscopy combined with chemometrics for quantitative analysis and carcinogenic risk estimation of polycyclic aromatic hydrocarbons in water with complex matrix	12
Characterization of uncertainties and model generalizability for convolutional neural network predictions of uranium ore concentrate morphology	12
ShinyMetID: An R shiny package for metabolite identification by mass spectral matching	12
New resolution independent approach to noise estimation in Minimum Noise Fraction denoising of tissues measured with Infrared Imaging	12
Correcting replicate variation in spectroscopic data by machine learning and model-based pre-processing	12
PARAFACM: A second-order calibration algorithm for handling data with missing values	12
Multivariate calibration strategies for the simultaneous quantification of aluminium and vanadium in Ti6Al4V alloys	12
iEnhancer-RF: Identifying enhancers and their strength by enhanced feature representation using random forest	12
Integrated metabonomics and serum pharmacochemistry strategy for ascertaining the material basis of Huangqi Jianzhong Tang against chronic atrophic gastritis	12
Variable selection and inference strategies for multiple compositional regression	12
ATR-FTIR spectroscopy for the routine quality control of exosome isolations	11
Engagement of computerized and electrochemical methods to develop a novel and intelligent electronic device for detection of heroin abuse	11
Regression analysis with spatially-varying coefficients using generalized additive models (GAMs)	11
Quantitative analysis of heavy metals in soil by X-ray fluorescence with improved variable selection strategy and bayesian optimized support vector regression	11
The detonation heat prediction of nitrogen-containing compounds based on quantitative structure-activity relationship (QSAR) combined with random forest (RF)	11
A geometric deep learning model for display and prediction of potential drug-virus interactions against SARS-CoV-2	11
An advanced variable selection method based on information gain and Fisher criterion reselection iteration for multivariate calibration	11
Applicability domain of a calibration model based on neural networks and infrared spectroscopy	11
Estimation of soil organic carbon content using visible and near-infrared spectroscopy in the Red River Delta, Vietnam	11
Defining multivariate raw material specifications via SMB-PLS	11
Intelligent and robust computational prediction model for DNA N4-methylcytosine sites via natural language processing	11
Supervised feature selection on gene expression microarray datasets using manifold learning	11
Smart sampling and probing	11
G-CovSel: Covariance oriented variable clustering	11
Chemometric-assisted cocrystallization: supervised pattern recognition for predicting the formation of new functional cocrystals	11
Joint state and process inputs estimation for state-space models with Student’s t-distribution	11
Quantitative predictions from chemical read-across and their confidence measures	11
An evaluation strategy to select and discard sampling preprocessing methods for imbalanced datasets: A focus on classification models	10
Enhanced CO2 leak detection in soil: High-fidelity digital colorimetry with machine learning and ACES AP0	10
Fused LassoNet: Sequential feature selection for spectral data with neural networks	10
Rock lithological instance classification by hyperspectral images using dimensionality reduction and deep learning	10
Mid infrared spectroscopy and milk quality traits: A data analysis competition at the “International Workshop on Spectroscopy and Chemometrics 2021”	10
Probabilistic machine learning based soft-sensors for product quality prediction in batch processes	10
Solving the missing value problem in PCA by Orthogonalized-Alternating Least Squares (O-ALS)	10
DOE-based multi-criteria optimization of starch/gly/CMC films’ composition and preparation procedure by casting deposition	10
Detection of insect damaged rice grains using visible and near infrared hyperspectral imaging technique	10
Comparing CalReg performance with other multivariate methods for estimating selected soil properties from Moroccan agricultural regions using NIR spectroscopy	10
I-divergence based statistical inference for heteroscedasticity and compounds of arsenic contamination in Chile	10
Prediction of potential antitumor components in Ganoderma lucidum: A combined approach using machine learning and molecular docking	10
GATNM: Graph with Attention Neural Network Model for Mycobacterial Cell Wall Permeability of Drugs and Drug-like Compounds	10
NMVI: A data-splitting based imputation technique for distinct types of missing data	10
A temporal clustering method fusing deep convolutional autoencoders and dimensionality reduction methods and its application in air quality visualization	10
A multi-output hybrid prediction model for key indicators of wastewater treatment processes	10
Editorial Board	9
Enhancing standardization through score-augmented projection-based calibration transfer	9
Constructing 2-level foldover designs with minimal aliasing	9
Comparison of chemometrics strategies for the spectroscopic monitoring of active pharmaceutical ingredients in chemical reactions	9
An approach based on virtual samples for gasoline discrimination using physicochemical properties or distillation curves	9
A simple and rapid spectrophotometric method coupled with intelligent approaches for the simultaneous determination of antiepileptic drugs in pharmaceutical formulations, biological, serological, and	9
A piecewise mirror extension local mean decomposition method for denoising of near-infrared spectra with uneven noise	9
Editorial Board	9
Identification and quantification of ciprofloxacin, enrofloxacin and difloxacin residues in milk using excitation-emission fluorescence and second-order standard addition methods	9
PLS and kernel SVM based hybrid classifier for discriminating FTIR spectrum data with limited sample size	9
Editorial Board	9
Using hierarchical information-theoretic criteria to optimize subsampling of extensive datasets	9
Discrimination of the pollution grade of metal elements in atmospherically deposited particulate matter via laser-induced breakdown spectroscopy combined with machine learning method	9
Editorial Board	9
PLS1-MD: A partial least squares regression algorithm for solving missing data problems	9
Optimization of an analytical method based on SPME-Arrow and chemometrics for the characterization of the aroma profile of commercial bread	9
Editorial Board	9
Prediction model for multiblock data with or without intermediate blocks. Estimation by PLS Path Modeling	9

Editorial Board	9
QualAnalysis, a new tool in environmental chemistry for a faster qualitative analysis	9
A hybrid feature selection method for predicting lysine malonylation sites in proteins via machine learning	9
Editorial Board	8
Investigation on the combined model of sensor drift compensation and open-set gas recognition based on electronic nose datasets	8
A long sequence NOx emission prediction model for rotary kilns based on transformer	8
Editorial Board	8
Chemistry-informed machine learning: Using chemical property features to improve gas classification performance	8
Efficient lipophilicity prediction of molecules employing deep-learning models	8
Maximum likelihood factor analysis for resolution of noisy smartphone based diffuse reflectance data from CdS pigments	8
iAFPs-EnC-GA: Identifying antifungal peptides using sequential and evolutionary descriptors based multi-information fusion and ensemble learning approach	8
New breast cancer biomarkers from diffusion magnetic resonance imaging based on the Diffusion Tensor using multivariate curve resolution (MCR) models	8
Modeling in the observable or latent space? A comparison of dynamic latent variable based monitoring methods for sensor fault detection	8
MFRAG: Multi-Fitness RankAggreg Genetic Algorithm for biomarker selection from microarray data	8
Editorial Board	8
Chemical information obtained from multicomponent spectra by means of Score-based Quantitative Principal Component Analysis	8
Quantitative detection of azodicarbonamide in wheat flour by near-infrared spectroscopy based on two-step feature selection	8
Chemometrics web app's part 2: Dimensionality reduction and exploratory analysis	8
Mid-infrared spectroscopy with an effective variable selection method based on MPA for glucose detection	8
Feature selection based on a crow search algorithm for big data classification	8
Editorial Board	8
BGA-YOLOX-s: Real-time fine-grained detection of silkworm cocoon defects with a ghost convolution module and a joint multiscale fusion attention mechanism	7
Improving the sensitivity of statistical process monitoring of manifolds embedded in high-dimensional spaces: The truncated-Q statistic	7
Domain adaptation graph convolution network for quality inferring of batch processes	7
A novel bidirectional DiPLS based LSTM algorithm and its application in industrial process time series prediction	7
Simultaneous class-modelling in chemometrics: A generalization of Partial Least Squares class modelling for more than two classes by using error correcting output code matrices	7
An uncertainty sampling strategy based model updating method for soluble solid content and firmness prediction of apples from different years	7
PyES – An open-source software for the computation of solution and precipitation equilibria	7
Deep learning-based protocols to enhance infrared imaging systems	7
The scope of applicability of the selected class-modelling methods	7
EasyCID: Make component identification easy in Raman spectroscopy	7
Chemometrics and electrochemistry joined hands to develop a novel and intelligent electronic device for simultaneous determination of malathion and diazinon in fruit juices: A progress in multidiscipl	7
Rearrangement of incomplete multi-omics datasets combined with ComDim for evaluating replicate cross-platform variability and batch influence	7
Estimation and variable selection in joint mean and dispersion models applied to mixture experiments	7
Comparisons of parametric and non-parametric methods for analyzing RT-PCR experiment data	7
Mitigation of oil spills from synthetic seawater using human hair – Experimentation, modeling and optimization	7
Optimal designs for a non-linear model for the pharmacokinetics of ethanol elimination in the human body	7
Peak-aware guided filtering for spectrum signal denoising	7
Improving Amphetamine-type Stimulants drug classification using chaotic-based time-varying binary whale optimization algorithm	7
Nonlocal, local and global preserving stacked autoencoder based fault detection method for nonlinear process monitoring	7
Multimodal multisample spectroscopic imaging analysis of tumor tissues using multivariate curve resolution	7
Prediction of Antiviral peptides using transform evolutionary & SHAP analysis based descriptors by incorporation with ensemble learning strategy	7
A quasi-qualitative strategy for FT-NIR discriminant prediction: Case study on rapid detection of soil organic matter	7
COVID-19 diagnosis utilizing wavelet-based contrastive learning with chest CT images	7
Extended Gaussian mixture regression for forward and inverse analysis	7
Two-way and three-way resolutions of fluorescence excitation-emission dataset for the co-estimation of two pharmaceuticals in a binary mixture	7
Adversarial nets for baseline correction in spectra processing	7
Integrative and sparse singular value decomposition method for biclustering analysis in multi-sources dataset	7
J-Score: A new joint parameter for PLSR model performance evaluation of spectroscopic data	7
Robust bootstrapped Mandel's h and k statistics for outlier detection in interlaboratory studies	7
A comparative study of MCR-based kinetic analyses for chemical reaction systems with rate constant ambiguities	6
Likelihood ratio-based probabilistic classifier	6
Online state and inputs identification for stochastic systems using recursive expectation-maximization algorithm	6
Simultaneous fault detection and isolation based on multi-task long short-term memory neural networks	6
Benchmarking multiblock methods with canonical factorization	6
Temperature correction of near-infrared spectra of raw milk	6
SEBP_HNHC: Stacking Ensemble-based Bi-level Predictor for Human Non-Histone Crotonylation combining with iterative feature representation strategy	6
Modifying genetic algorithm by dynamic memory and solution reconstructing mechanism for selectivity control of chemical sensors	6
Fast characterization of in-plane fiber orientation at the surface of paper sheets through image analysis	6
A combined volume correction and standard addition step to simplify environmental chemical analysis	6
QSAR study of unsymmetrical aromatic disulfides as potent avian SARS-CoV main protease inhibitors using quantum chemical descriptors and statistical methods	6
Impedimetric biofilm characterization with microelectrode arrays using equivalent electrical circuit features and ensemble classifiers	6
RadarTSR: A new algorithm for cellwise and rowwise outlier detection and missing data imputation	6
Estimation of nitrogen content in cucumber plant (Cucumis sativus L.) leaves using hyperspectral imaging data with neural network and partial least squares regressions	6
KF-PLS: Optimizing Kernel Partial Least-Squares (K-PLS) with Kernel Flows	6
Exploratory analysis of hyperspectral imaging data	6
A new methodology to robustify an experimental design: Application to the Baranyi model	6
Extracting information from sensory analysis with the multi-way PARAFAC tool – Examples and possibilities	6
Dynamic Non-Gaussian hybrid serial modeling for industrial process monitoring	6
BO-densenet: A bilinear one-dimensional densenet network based on multi-scale feature fusion for wood NIR classification	6
MaskDNA-PGD: An innovative deep learning model for detecting DNA methylation by integrating mask sequences and adversarial PGD training as a data augmentation method	6
Can NMR spectroscopy discriminate between NPS amphetamines and cathinones? An evaluation by in silico studies and chemometrics	6
Simulation and quantitative analysis of Raman spectra in chemical processes with autoencoders	6
A Bayesian inferential sensor for predicting the reactant concentration in an exothermic chemical process	6
Authentication of edible oils using Fourier transform infrared spectroscopy and pattern recognition methods	6
Visualization of statistically processed LC-MS-based metabolomics data for identifying significant features in a multiple-group comparison	6
Incipient fault detection for dynamic processes with canonical variate residual statistics analysis	6
Stacking ensemble learning algorithm based rapid inverse modelling of copper grade using imaging spectral data	6
Spatio-temporal bidirectional redundancy removal for quality prediction of dynamic processes: A novel dynamic feature extraction strategy	6
Noise effects on band boundaries in multivariate curve resolution of three-component systems	6
Model development using hybrid method for prediction of drug release from biomaterial matrix	6
Fabrication of a novel molecularly imprinted biosensor assisted by multi-way calibration for simultaneous determination of cholesterol and cholestanol in serum samples	6
A low-cost calibration method for the infrared sensor array for quantitative analysis of natural gas	6
Logical analysis of sample pooling for qualitative analytical testing	6
Enhancing Hansen Solubility Predictions with Molecular and Graph-Based Approaches	5
PredAoDP: Accurate identification of antioxidant proteins by fusing different descriptors based on evolutionary information with support vector machine	5
Soft variable selection combining partial least squares and attention mechanism for multivariable calibration	5
A latent space-based multivariate capability index: A new paradigm for raw material supplier selection in industry 4.0	5
iDBP-PBMD: A machine learning model for detection of DNA-binding proteins by extending compression techniques into evolutionary profile	5
Combining algorithm techniques with mechanical and acoustic profiles for the prediction of apples sensory attributes	5
CT-GUI: A graphical user interface to perform calibration transfer for multivariate calibrations	5
Adaptive LASSO logistic regression based on particle swarm optimization for Alzheimer's disease early diagnosis	5
Robust regularization for high-dimensional Cox’s regression model using weighted likelihood criterion	5
Interpretation of high dimensional definitive screening designs assisted by bootstrapped partial least squares regression	5
Fusing information entropy and similarity: A novel active learning strategy for chemical process fault classifications	5