Chemometrics and Intelligent Laboratory Systems

Article	Citations
An effective statistical process control scheme for industrial environmental monitoring	88
Comparison of the efficacies of Huangqi-Danshen herbal pair compatibility with wild-simulated and transplanted Astragali Radix based on a novel metabolomics strategy	71
Discrimination and source correspondence of black gel inks using Raman spectroscopy and chemometric analysis with UMAP and PLS-DA	69
Avoiding misleading predictions in fluorescence-based soft sensors using autoencoders	69
Validation of classification models in cancer studies using simulated spectral data – A “sandbox” concept	68
Editorial Board	58
plug im ! software for comprehensive two-dimensional gas chromatography with vacuum ultraviolet detection – A tutorial	57
Calibration transfer by likelihood maximization: A standard-free approach capable of handling non-overlapping wavelength ranges	53
Editorial Board	48
Development of a new approach for rapid identification and classification of uranium ore concentrate powders using textural and spectroscopy signatures	47
Quantitative analysis of heavy metals in soil by X-ray fluorescence with improved variable selection strategy and bayesian optimized support vector regression	47
ShinyMetID: An R shiny package for metabolite identification by mass spectral matching	46
Can we gain insight about the ductile behavior of materials by using polymer informatics?	44
New structure-based models for the prediction of flash point and autoignition temperatures of alkyl esters	44
Spectral pre-processing and non-linear calibration with convolutional kernel partial least-squares. Teaching new tricks to an old dog	42
A short note on achieving similar performance to deep learning with practical chemometrics	41
Risk of false conformity decisions in LAL gel-clot test due to false-negative results	41
MRMD-palm: A novel method for the identification of palmitoylated protein	39
GAN meets chemometrics: Segmenting spectral images with pixel2pixel image translation with conditional generative adversarial networks	39
Hierarchical method and hyperspectral images for classification of blood stains on colored and printed fabrics	38
Majority scoring based PLS filter mixture for variable selection in spectroscopic data	35
Integrated metabonomics and serum pharmacochemistry strategy for ascertaining the material basis of Huangqi Jianzhong Tang against chronic atrophic gastritis	35
Editorial Board	34
Smart sampling and probing	33
Approaches to reducing rotational ambiguity in receptor modeling of ambient particulate matter	31

Editorial Board	30
Improved Kernel Entropy Composition Analysis method for transgenic cotton seeds recognition based on Terahertz Spectroscopy	29
Inter-Relational Mahalanobis SAE with semi-supervised strategy for fault classification in chemical processes	28
Two-stage iteratively reweighted smoothing splines for baseline correction	28
Smartphone-based colorimetric method for decentralized wastewater treatment monitoring by inexperienced users	27
Multivariate calibration strategies for the simultaneous quantification of aluminium and vanadium in Ti6Al4V alloys	27
Estimation of feeding composition content based on novel variable sliding window method and layered data reconciliation with multiple modes	27
New resolution independent approach to noise estimation in Minimum Noise Fraction denoising of tissues measured with Infrared Imaging	26
PARAFACM: A second-order calibration algorithm for handling data with missing values	26
Editorial Board	25
Fused LassoNet: Sequential feature selection for spectral data with neural networks	23
Efficacy of Transfer Learning-based ResNet models in Chest X-ray image classification for detecting COVID-19 Pneumonia	22
Structural attributes driving λmax towards NIR region: A QSPR approach	22
A tutorial on automatic hyperparameter tuning of deep spectral modelling for regression and classification tasks	22
Intelligent non-destructive measurement of coal moisture via microwave spectroscopy and chemometrics	21
γ-polyglutamic acid fermentation monitoring with ATR-FTIR spectroscopy based on a shallow convolutional neural network combined with data augmentation and attention module	21
Dimensionality reduction based multi-kernel framework for drug-target interaction prediction	21
Quantitative NIR spectroscopy for determination of degree of polymerisation of historical paper	20
Partial Least Squares - Diffusion Tensor Imaging (PLS-DTI): A novel approach for biomarker imaging in breast cancer	20
Authentication of soothing herbs by UV–vis spectroscopic and chromatographic data fusion strategy	19
Complexation of cress seed mucilage and β-lactoglobulin; optimization through response surface methodology and adaptive neuro-fuzzy inference system (ANFIS)	19
Evaluation of a novel computer dye recipe prediction method based on the PSO-LSSVM models and single reactive dye database	19
Selecting relevant wavelength intervals for PLS calibration based on absorbance interquartile ranges	19
Machine learning based modeling for estimation of drug solubility in supercritical fluid by adjusting important parameters	18
G-CovSel: Covariance oriented variable clustering	18
Classification of cow diet based on milk Mid Infrared Spectra: A data analysis competition at the “International Workshop on Spectroscopy and Chemometrics 2022”	18
Layer-wise-residual-driven approach for soft sensing in composite dynamic system based on slow and fast time-varying latent variables	18
Distribution-free prediction regions of multivariate response PLS models with applications to NIR datasets	18
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	17
Characterization of uncertainties and model generalizability for convolutional neural network predictions of uranium ore concentrate morphology	17
Instance transfer partial least squares for semi-supervised adaptive soft sensor	17
Homogeneity tests for functional data based on depth-depth plots with chemical applications	17
Estimation of human bloodstains time since deposition using ATR-FTIR spectroscopy and chemometrics in simulated crime conditions	16
Editorial Board	16
RADIC:A tool for diagnosing COVID-19 from chest CT and X-ray scans using deep learning and quad-radiomics	16
Engagement of computerized and electrochemical methods to develop a novel and intelligent electronic device for detection of heroin abuse	16
Lipid Quant 2.1: Open-source software for identification and quantification of lipids measured by lipid class separation QTOF high-resolution mass spectrometry methods	16
Combining class-modelling and discriminant methods for improvement of products authentication	15
How noise affects the band boundaries in multivariate curve resolution	15
Correcting replicate variation in spectroscopic data by machine learning and model-based pre-processing	15
An adaptive strategy to improve the partial least squares model via minimum covariance determinant	15
Variable selection and inference strategies for multiple compositional regression	14
Identifying the antioxidant activity of tripeptides based on sequence information and machine learning	14
Peak deconvolution with significant noise suppression and stability using a facile numerical approach in Fourier space	14
An alternative for the robust assessment of the repeatability and reproducibility of analytical measurements using bivariate dispersion	14
The detonation heat prediction of nitrogen-containing compounds based on quantitative structure-activity relationship (QSAR) combined with random forest (RF)	14
Capturing connectivity information from process flow diagrams by sequential-orthogonalized PLS to improve soft-sensor performance	14
Response oriented covariates selection (ROCS) for fast block order- and scale-independent variable selection in multi-block scenarios	14
Adaptive Artificial Neural Network in near infrared spectroscopy for standard-free calibration transfer	14
Probing impact of molecular structure on bulk modulus and impact sensitivity of energetic materials by machine learning methods	14

Deep reinforced neural network model for cyto-spectroscopic analysis of epigenetic markers for automated oral cancer risk prediction	13
SelectWave: A graphical user interface for wavelength selection and spectral data analysis	13
A hybrid ensemble-filter wrapper feature selection approach for medical data classification	13
Smart chemometrics spectrophotometry for rapid simultaneous quantitative determination of paracetamol, diphenhydramine, and phenylephrine in commercial tablet compared to high-performance liquid chrom	13
Robust probabilistic principal component regression with switching mixture Gaussian noise for soft sensing	13
Evaluation of a robust regression method (RoBoost-PLSR) to predict biochemical variables for agronomic applications: Case study of grape berry maturity monitoring	13
A novel non-integer order Savitzky–Golay derivative function of visible and near-infrared spectra for improving prediction accuracy of phosphorus in pig manure	13
iEnhancer-RF: Identifying enhancers and their strength by enhanced feature representation using random forest	13
Machine learning regression algorithms for generating chemical element maps from X-ray fluorescence data of paintings	13
Enhancing quantitative 1H NMR model generalizability on honey from different years through partial least squares subspace and optimal transport based unsupervised domain adaptation	12
Novel space projection interpolation based virtual sample generation for solving the small data problem in developing soft sensor	12
HEnsem_DTIs: A heterogeneous ensemble learning model for drug-target interactions prediction	12
Applicability domain of a calibration model based on neural networks and infrared spectroscopy	12
Intelligent and robust computational prediction model for DNA N4-methylcytosine sites via natural language processing	12
Dynamic Bayesian networks for temporal prediction of chemical radioisotope levels in nuclear power plant reactors	12
Determination of microplastics by FTIR spectroscopy based on quaternion parallel feature fusion and support vector machine	12
Correlation coefficient distribution and its application in the comparison of chemical data sets	12
Fast partial quantile regression	12
Mixture Gaussian process model with Gaussian mixture distribution for big data	11
Geographic authentication of argentinian teas by combining one-class models and discriminant methods for modeling near infrared spectra	11
The effective monitoring of eleven crucial parameters that describe the condition of cultivated Haplic Luvisol soils using fourier-transformed near-infrared spectroscopy	11
Deep denoising autoencoder-assisted continuous scoring of peak quality in high-resolution LC−MS data	11
Chemometric-assisted cocrystallization: supervised pattern recognition for predicting the formation of new functional cocrystals	11
Defining multivariate raw material specifications via SMB-PLS	11
Estimating the boundaries of the feasible profiles in the bilinear decomposition of multi-component data matrices	11
Clustering method for the construction of machine learning model with high predictive ability	11
Implication of phenol red in quantification of cultured cancerous cells using near-infrared spectroscopy and aquaphotomics	11
RKPCA-based approach for fault detection in large scale systems using variogram method	11
Development of a non-targeted approach using three handheld spectrometers combined with ensemble classifiers for authentication of bovine milk	11
Joint state and process inputs estimation for state-space models with Student’s t-distribution	11
Quantum chemical descriptors in quantitative structure–activity relationship models and their applications	11
A note on neighborhood first Zagreb energy and its significance as a molecular descriptor	11
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	11
A novel Covid-19 and pneumonia classification method based on F-transform	11
Multi-classification deep CNN model for diagnosing COVID-19 using iterative neighborhood component analysis and iterative ReliefF feature selection techniques with X-ray images	11
An evaluation strategy to select and discard sampling preprocessing methods for imbalanced datasets: A focus on classification models	10
DOE-based multi-criteria optimization of starch/gly/CMC films’ composition and preparation procedure by casting deposition	10
In silico prediction of fragrance retention grades for monomer flavors using QSPR models	10
Supervised feature selection on gene expression microarray datasets using manifold learning	10
Probabilistic machine learning based soft-sensors for product quality prediction in batch processes	10
ATR-FTIR spectroscopy for the routine quality control of exosome isolations	10
An unsupervised gene selection method based on multivariate normalized mutual information of genes	10
Quantitative predictions from chemical read-across and their confidence measures	10
An advanced variable selection method based on information gain and Fisher criterion reselection iteration for multivariate calibration	10
ENDBOSS: Industrial endpoint detection using batch-specific control spaces of spectroscopic data	10
Investigation of process history and underlying phenomena associated with the synthesis of plutonium oxides using Vector Quantizing Variational Autoencoder	10
A geometric deep learning model for display and prediction of potential drug-virus interactions against SARS-CoV-2	10
I-divergence based statistical inference for heteroscedasticity and compounds of arsenic contamination in Chile	9
Regression analysis with spatially-varying coefficients using generalized additive models (GAMs)	9
Estimation of soil organic carbon content using visible and near-infrared spectroscopy in the Red River Delta, Vietnam	9
Rock lithological instance classification by hyperspectral images using dimensionality reduction and deep learning	9
A temporal clustering method fusing deep convolutional autoencoders and dimensionality reduction methods and its application in air quality visualization	9
Extended Gaussian mixture regression for forward and inverse analysis	9
NMVI: A data-splitting based imputation technique for distinct types of missing data	9
Simultaneous fault detection and isolation based on multi-task long short-term memory neural networks	9
GATNM: Graph with Attention Neural Network Model for Mycobacterial Cell Wall Permeability of Drugs and Drug-like Compounds	9
Optimal designs for a non-linear model for the pharmacokinetics of ethanol elimination in the human body	9
Improving the sensitivity of statistical process monitoring of manifolds embedded in high-dimensional spaces: The truncated-Q statistic	9
Detection of insect damaged rice grains using visible and near infrared hyperspectral imaging technique	9
Dynamic Non-Gaussian hybrid serial modeling for industrial process monitoring	9
Adversarial nets for baseline correction in spectra processing	9
Surface-enhanced Raman spectroscopy combined with chemometrics for quantitative analysis and carcinogenic risk estimation of polycyclic aromatic hydrocarbons in water with complex matrix	9
Enhanced CO2 leak detection in soil: High-fidelity digital colorimetry with machine learning and ACES AP0	9
Prediction of potential antitumor components in Ganoderma lucidum: A combined approach using machine learning and molecular docking	9
Solving the missing value problem in PCA by Orthogonalized-Alternating Least Squares (O-ALS)	9
A quasi-qualitative strategy for FT-NIR discriminant prediction: Case study on rapid detection of soil organic matter	9
Mid infrared spectroscopy and milk quality traits: A data analysis competition at the “International Workshop on Spectroscopy and Chemometrics 2021”	9
Comparing CalReg performance with other multivariate methods for estimating selected soil properties from Moroccan agricultural regions using NIR spectroscopy	9
Prediction model for multiblock data with or without intermediate blocks. Estimation by PLS Path Modeling	8
Optimization of an analytical method based on SPME-Arrow and chemometrics for the characterization of the aroma profile of commercial bread	8
Enhancing standardization through score-augmented projection-based calibration transfer	8
Comparison of chemometrics strategies for the spectroscopic monitoring of active pharmaceutical ingredients in chemical reactions	8
Modifying genetic algorithm by dynamic memory and solution reconstructing mechanism for selectivity control of chemical sensors	8
Spatio-temporal bidirectional redundancy removal for quality prediction of dynamic processes: A novel dynamic feature extraction strategy	8
Identification and quantification of ciprofloxacin, enrofloxacin and difloxacin residues in milk using excitation-emission fluorescence and second-order standard addition methods	8
Gaussian–Poisson Mixture Regression model for defects prediction in steelmaking	8
SEBP_HNHC: Stacking Ensemble-based Bi-level Predictor for Human Non-Histone Crotonylation combining with iterative feature representation strategy	8
Editorial Board	8
Constructing 2-level foldover designs with minimal aliasing	8
Editorial Board	8

Extracting information from sensory analysis with the multi-way PARAFAC tool – Examples and possibilities	8
RadarTSR: A new algorithm for cellwise and rowwise outlier detection and missing data imputation	8
PLS and kernel SVM based hybrid classifier for discriminating FTIR spectrum data with limited sample size	8
Editorial Board	8
A Bayesian inferential sensor for predicting the reactant concentration in an exothermic chemical process	8
Comparisons of parametric and non-parametric methods for analyzing RT-PCR experiment data	8
Using hierarchical information-theoretic criteria to optimize subsampling of extensive datasets	7
Editorial Board	7
A simple and rapid spectrophotometric method coupled with intelligent approaches for the simultaneous determination of antiepileptic drugs in pharmaceutical formulations, biological, serological, and	7
QualAnalysis, a new tool in environmental chemistry for a faster qualitative analysis	7
Editorial Board	7
Likelihood ratio-based probabilistic classifier	7
Discrimination of the pollution grade of metal elements in atmospherically deposited particulate matter via laser-induced breakdown spectroscopy combined with machine learning method	7
Impedimetric biofilm characterization with microelectrode arrays using equivalent electrical circuit features and ensemble classifiers	7
A hybrid feature selection method for predicting lysine malonylation sites in proteins via machine learning	7
Improving Amphetamine-type Stimulants drug classification using chaotic-based time-varying binary whale optimization algorithm	7
A comparative study of MCR-based kinetic analyses for chemical reaction systems with rate constant ambiguities	7
COVID-19 diagnosis utilizing wavelet-based contrastive learning with chest CT images	7
PLS1-MD: A partial least squares regression algorithm for solving missing data problems	7
An approach based on virtual samples for gasoline discrimination using physicochemical properties or distillation curves	7
Editorial Board	7
A low-cost calibration method for the infrared sensor array for quantitative analysis of natural gas	7
A piecewise mirror extension local mean decomposition method for denoising of near-infrared spectra with uneven noise	7
Noise effects on band boundaries in multivariate curve resolution of three-component systems	7
Editorial Board	7
A novel bidirectional DiPLS based LSTM algorithm and its application in industrial process time series prediction	7
Two-way and three-way resolutions of fluorescence excitation-emission dataset for the co-estimation of two pharmaceuticals in a binary mixture	7
Multi-modal hybrid modeling strategy based on Gaussian Mixture Variational Autoencoder and spatial–temporal attention: Application to industrial process prediction	6
Chemical information obtained from multicomponent spectra by means of Score-based Quantitative Principal Component Analysis	6
Chemistry-informed machine learning: Using chemical property features to improve gas classification performance	6
An uncertainty sampling strategy based model updating method for soluble solid content and firmness prediction of apples from different years	6
Deep learning-based protocols to enhance infrared imaging systems	6
A long sequence NOx emission prediction model for rotary kilns based on transformer	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
Chemometrics web app's part 2: Dimensionality reduction and exploratory analysis	6
Quantitative detection of azodicarbonamide in wheat flour by near-infrared spectroscopy based on two-step feature selection	6
Online state and inputs identification for stochastic systems using recursive expectation-maximization algorithm	6
iAFPs-EnC-GA: Identifying antifungal peptides using sequential and evolutionary descriptors based multi-information fusion and ensemble learning approach	6
Rearrangement of incomplete multi-omics datasets combined with ComDim for evaluating replicate cross-platform variability and batch influence	6
A combined volume correction and standard addition step to simplify environmental chemical analysis	6
Editorial Board	6
Investigation on the combined model of sensor drift compensation and open-set gas recognition based on electronic nose datasets	6
Editorial Board	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 new sub-class linear discriminant for miniature spectrometer based food analysis	6
Estimation and variable selection in joint mean and dispersion models applied to mixture experiments	6
Efficient lipophilicity prediction of molecules employing deep-learning models	6
Analytical chemistry meets art: The transformative role of chemometrics in cultural heritage preservation	6
Mitigation of oil spills from synthetic seawater using human hair – Experimentation, modeling and optimization	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
Incipient fault detection for dynamic processes with canonical variate residual statistics analysis	6
Editorial Board	6
Maximum likelihood factor analysis for resolution of noisy smartphone based diffuse reflectance data from CdS pigments	6
A new methodology to robustify an experimental design: Application to the Baranyi model	6
Improved prediction of soil properties with multi-target stacked generalisation on EDXRF spectra	6
Peak-aware guided filtering for spectrum signal denoising	6
Modeling in the observable or latent space? A comparison of dynamic latent variable based monitoring methods for sensor fault detection	6
Mid-infrared spectroscopy with an effective variable selection method based on MPA for glucose detection	6
EasyCID: Make component identification easy in Raman spectroscopy	6
New breast cancer biomarkers from diffusion magnetic resonance imaging based on the Diffusion Tensor using multivariate curve resolution (MCR) models	6
Spider diagram and Analytical GREEnness metric approach for assessing the greenness of quantitative 1H-NMR determination of lamotrigine: Taguchi method based optimization	6
Authentication of edible oils using Fourier transform infrared spectroscopy and pattern recognition methods	6
Comparison of a novel PLS1-DA, traditional PLS2-DA and assigned PLS1-DA for classification by molecular spectroscopy	6
Robust bootstrapped Mandel's h and k statistics for outlier detection in interlaboratory studies	6
The scope of applicability of the selected class-modelling methods	6
Fusing information entropy and similarity: A novel active learning strategy for chemical process fault classifications	5
Multi-objective feature selection algorithm using Beluga Whale Optimization	5
BGA-YOLOX-s: Real-time fine-grained detection of silkworm cocoon defects with a ghost convolution module and a joint multiscale fusion attention mechanism	5
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	5
Improved understanding and prediction of pear fruit firmness with variation partitioning and sequential multi-block modelling	5
Enhanced satellite image resolution with a residual network and correlation filter	5
A multi-task learning approach for chemical process abnormity locations and fault classifications	5
GA-XGBoost, an explainable AI technique, for analysis of thrombin inhibitory activity of diverse pool of molecules and supported by X-ray	5
Soft variable selection combining partial least squares and attention mechanism for multivariable calibration	5
Toward automated machine learning in vibrational spectroscopy: Use and settings of genetic algorithms for pre-processing and regression optimization	5
A new class of unit models with a quantile regression approach applied to contamination data	5
Combining algorithm techniques with mechanical and acoustic profiles for the prediction of apples sensory attributes	5
Model development using hybrid method for prediction of drug release from biomaterial matrix	5
Spectra data calibration based on deep residual modeling of independent component regression	5
Integrative and sparse singular value decomposition method for biclustering analysis in multi-sources dataset	5
Temperature correction of near-infrared spectra of raw milk	5
MFRAG: Multi-Fitness RankAggreg Genetic Algorithm for biomarker selection from microarray data	5
Domain adaptation graph convolution network for quality inferring of batch processes	5
User-independent nonlinear modeling using adjusted spline-interpolated knots (UNMASK) and indirect hard modeling for deriving compositions from spectra with background signals	5
An upgrade of MVC2, a MATLAB graphical user interface for second-order multivariate calibration: Beyond trilinear models	5
Self-validated ensemble models for design of experiments	5
Stacking ensemble learning algorithm based rapid inverse modelling of copper grade using imaging spectral data	5
Corrigendum to “Random projection ensemble conformal prediction for high-dimensional classification” [Chemometr. Intell. Lab. Syst. 253 (2024) 1–10, 105225]	5
Editorial Board	5
BO-densenet: A bilinear one-dimensional densenet network based on multi-scale feature fusion for wood NIR classification	5
Editorial Board	5
QSAR study of unsymmetrical aromatic disulfides as potent avian SARS-CoV main protease inhibitors using quantum chemical descriptors and statistical methods	5
J-Score: A new joint parameter for PLSR model performance evaluation of spectroscopic data	5
Interpretation of high dimensional definitive screening designs assisted by bootstrapped partial least squares regression	5
CT-GUI: A graphical user interface to perform calibration transfer for multivariate calibrations	5