Journal of Chemometrics

Article	Citations
The difference of model robustness assessment using cross‐validation and bootstrap methods	35
Determination of metal contents in aromatic herbs and spices from Algeria: Chemometric approach	17
Data point importance: Information ranking in multivariate data	16
Comprehensive Anomaly Score Rank Based Unsupervised Sample Selection Method	16
Detection the internal quality of watermelon seeds based on terahertz imaging technology combined with image smoothing and enhancement algorithm	15
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Robust Multivariate Dispersion Charts for Quality Control: Application to Sulfur Dioxide Monitoring	14
Chemometrics: A Vital Implement for Understanding the Water Structures by Near‐Infrared Spectroscopy	14
Ensemble classification and regression techniques combined with portable near infrared spectroscopy for facile and rapid detection of water adulteration in bovine raw milk	13
Minimum Spanning Tree‐Based Clustering for Chemical Evaluation of Commercial Nail Polish Samples Using Spectroanalytical Data	12
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Detection of talcum powder content in wheat flour by near infrared spectroscopy based on multilevel feature selection	11
Principal Component Analysis: Standardisation	11
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Multi‐Block Chemometric Approaches to the Unsupervised Spectral Characterization of Geological Samples	10
A novel two‐phase near‐infrared and midinfrared wavelength selection framework for sample classification	10
Alternative weighting schemes for fine‐tuned extended similarity indices	10
De Novo Design of HIV‐1 Integrase‐LEDGF/p75 Inhibitors Through Deep Reinforcement Learning and Virtual Screening	10
Multimodal Stacked Modeling for Simultaneous Detection of Nutrient Concentrations With Turbidity Correction	9
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Malt quality profile of barley predicted by near‐infrared spectroscopy using partial least squares, Bayesian regression, and artificial neural network models	8
ATR‐FTIR spectroscopy and chemometric complexity: unfolding the intra‐skeleton variability	8
Optimization total phenolic content and antioxidant activity of Saccocalyx satureioides extracts obtained by ultrasonic‐assisted extraction	8
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A chemometrician's guide to transfer learning	8
Assessment of Conformal Prediction and Standard Normal Distribution for Autonomous Consensus One‐Class Classification	8
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Monte Carlo methods for estimating Mallows's Cp and AIC criteria for PLSR models. Illustration on agronomic spectroscopic NIR data	8
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Planetary and space science special issue	7
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Utilization of ultraviolet‐visible spectrophotometry in conjunction with wrapper method and correlated component regression for nitrite prediction outside the Beer–Lambert domain	7
Benchtop NIR data standardization on handheld spectrometers to identify paracetamol tablets	6
Foreword for Special Issue Devoted to the 14th Winter Symposium on Chemometrics (2024)	6
Three‐Way Data Reduction Based on Essential Information	6
Fast Partition‐Based Cross‐Validation With Centering and Scaling for XTX$$ {\mathbf{X}}^{\mathbf{T}}\mathbf{X} $$ and XTY$$ {\mathbf{X}}^{\mathbf{T}}\mathbf{Y} $$	6
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3D Fluorescence Spectroscopy Combined With Chemometrics as a Tool for Control of Imprinted Protein Purification From Template Molecules	6
Being Aware of Data Leakage and Cross‐Validation Scaling in Chemometric Model Validation	6
Chemometrics as a tool for monitoring corrosion degradation of the selected alloys in real conditions	6
Robust Multiplicative Scatter Correction Using Quantile Regression	6
Two‐step hybrid modeling for variable selection and estimation: An application to quantitative structure activity relationship study	6
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Resampling as a Robust Measure of Model Complexity in PARAFAC Models	5
Efficient Wavelength Selection for Limited Near‐Infrared Spectral Data via Genetic Algorithm and Hybrid Regression	5
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A data‐driven soft sensor based on weighted probabilistic slow feature analysis for nonlinear dynamic chemical processes	5
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Determination of active ingredients in alcohol‐based gel by spectroscopic techniques and chemometric analysis	5
Heavy metal content prediction based on Random Forest and Sparrow Search Algorithm	5
Multisource information fusion strategies of mass spectrometry and Fourier transform infrared spectroscopy data for authenticating the age and parts of Vietnamese ginseng	5
Green and Rapid Quantification of Ciprofloxacin Hydrochloride and Tylosin Tartrate in Veterinary Formulation using UV Spectrophotometric Method: A Comparative Study of Nature‐Inspired Algorithms for F	5
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Characterisation of Position‐Dependant Ripening Dynamics of Nectarines Using Near‐Infrared Spectroscopy and ASCA	4
Cell Culture Media and Raman Spectra Preprocessing Procedures Impact Glucose Chemometrics	4
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Decomposition of overlapping peaks in X‐ray fluorescence using improved crow searching algorithm based on opposite learning	4
A synthetic review of some recent extensions of ComDim	4
A reliable algorithm for calculating stoichiometry parameters in the hard modeling of spectrophotometric titration data	4
Adaptive soft sensor modeling of chemical processes based on an improved just‐in‐time learning and random mapping partial least squares	4
A Novel One‐Class Convolutional Autoencoder Combined With Excitation–Emission Matrix Fluorescence Spectroscopy for Authenticity Identification of Food	4
Origin of the OECD Principles for QSAR Validation and Their Role in Changing the QSAR Paradigm Worldwide: An Historical Overview	4
Detection of skin defects in loquats based on grayscale features combined with reflectance, absorbance, and Kubelka–Munk spectra	4
Feature Variable Selection for Near‐Infrared Spectroscopy Based on Simulated Annealing Bee Colony Algorithm	4
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Accurate and Rational Collision Cross Section Prediction Using Voxel‐Projected Area and Deep Learning	3
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Can One Recover the Underlying Spectral Data Matrix From a Given Borgen Plot?	3
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Data‐analysis method for material optimization by forecasting long‐term chemical stability	3
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Experimental design optimization and isotherm modeling for removal of copper(II) by calcium‐terephthalate MOF synthesized from recycled PET waste	3
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Who is winning? A comparison of humans versus computers for calibration model building	3
Past, Present and Future of Research in Analytical Figures of Merit	3
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XAI‐2DCOS: Enhancing Interpretability in Spectral Deep Learning Models Through 2D Correlation Spectroscopy	3
Quantitative Structure–Activity Relationship Modeling Based on Improving Kernel Ridge Regression	3
Optimized extraction of Pb (II) and Co (II) with glycolamide mono and di‐ionic liquids using response surface methodology	3
Iterative re‐weighted covariates selection for robust feature selection modelling in the presence of outliers (irCovSel)	2
Spatial–Temporal Deviation Analysis for Multivariate Statistical Process Monitoring	2
Methodologies based on ASCA to elucidate the influence of a subprocess: Vinification as a case of study	2
Enhanced Discrimination of Thawed and Nonfrozen Chicken Thighs Using Convex Hull Peeling in Visible Spectral Imaging	2
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Image‐based characterization of flocculation processes through PLS inspired representation learning in convolutional neural networks	2
Smart Monitoring Solutions for Real‐Time Water pH Regulation in Aquatic Ecotoxicology	2
Automatic peak annotation and area estimation of glycan map peaks directly from chromatograms	2
Influence of a Measurement Procedure and Evaluation of Transflectance Sensing System for Quantifying Sunflower Oil Adulterations in Olive Oil. A Proof of Concept	2
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Comprehensive multivariate evaluation of the effects on cell phenotypes in multicolor flow cytometry data using ANOVA simultaneous component analysis	2
A brief note on a new faster covariate's selection (fCovSel) algorithm	2
Partial least squares regression with multiple domains	2
Sample selection method using near‐infrared spectral information entropy as similarity criterion for constructing and updating peach firmness and soluble solids content prediction models	2
Toward more efficient and effective color quality control for the large‐scale offset printing process	2
A dynamic sample augmentation Kriging metamodeling method for industrial residue hydrogenation process	2
Automatic pretreatment and multiblock analysis of flavor release and sensory temporal data simultaneously collected in vivo	2
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Deep Information Retention Network‐Enabled Data Modeling for Key Quality Indicator Prediction in the Chemical Industry	2
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Application of chemometrics on Raman spectra from Mars: Recent advances and future perspectives	2
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Performance enhancement‐based active learning sample selection method	2
ASER: Adapted squared error relevance for rare cases prediction in imbalanced regression	2
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On the Replicability of the Thermodynamic Modeling of Spectroscopic Titration Data in the Nickel(II) En System	2
Introduction to statistical, algorithmic and theoretical basis of principal components analysis	2
limpca: An R package for the linear modeling of high‐dimensional designed data based on ASCA/APCA family of methods	2
Nonparametric Threshold Estimation of Autocorrelated Statistics in Multivariate Statistical Process Monitoring	2
Remembering Prof. Edmund R. Malinowski, 1932–2020 Professor of Chemistry, 1963–1997 Stevens Institute of Technology	2
On a black hole effect in bilinear curve resolution based on least squares	2
Novel Sexalinear Decomposition Algorithm for Analyzing the Chemical Sexalinear Data Array	2
An antioxidative potential‐based comparison of different peanut extraction methods, optimized through response surface methodology	2
Next‐Gen Crop Monitoring: MTEG‐RTU Algorithm and UAV Synergy for Precise Disease Diagnosis	2
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Unlocking New Capabilities in the Analysis of GC × GC‐TOFMS Data With Shift‐Invariant Multi‐Linearity	2
A tutorial on the analysis of multifactorial designs from one or more data sources using AComDim	2
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Nondestructive Identification of Wheat Seed Variety and Geographical Origin Using Near‐Infrared Hyperspectral Imagery and Deep Learning	1
Noise simulation in classification with the noisemodel R package: Applications analyzing the impact of errors with chemical data	1
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A novel eco‐friendly methods for simultaneous determination of aspirin, clopidogrel, and atorvastatin or rosuvastatin in their fixed‐dose combination using chemometric techniques and artificial neural	1
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A Dynamic Iterative Data Cleaning Strategy Based on Model Feedback to Enhance the Prediction Accuracy of Nanocellulose Emulsions	1
Identifying putative key metabolites from fingerprinting metabolomics for the authentication of rice origin: A case study of Sengcu rice	1
lrSVD: An efficient imputation algorithm for incomplete high‐throughput compositional data	1
Chemical identification of microfossils from the 1.88‐Ga Gunflint chert: Towards empirical biosignatures using laser ablation ionization mass spectrometer	1
Roadmap for outlier detection in univariate linear calibration in analytical chemistry: Tutorial review	1
Implications of confounding from unmodeled interactions between explanatory variables when using latent variable regression models to make inferences	1
Principal balances of compositional data for regression and classification using partial least squares	1
Structured discriminative Gaussian graph learning for multimode process monitoring	1
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An adaptive strategy for time‐varying batch process fault prediction based on stochastic configuration network	1
Prediction of Flash Point of Materials Using Bayesian Kernel Machine Regression Based on Gaussian Processes With LASSO‐Like Spike‐and‐Slab Hyperprior	1
Detection storage time of mangoes after mild bruise based on hyperspectral imaging combined with deep learning	1
Feasibility Study on Identifying Seed Variety of Soybean With Hyperspectral Imaging and Deep Learning	1
Can Angle Measures Be Useful in MCR Analyses?	1
Dedicated to Edmund R. Malinowski. Secondary, model‐based examination of model‐free analysis results: Making the most of soft‐modelling outcomes	1
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Assessing Classification Models of Pharmaceuticals With Conformal Prediction	1
Two new methods for the estimation and interpretation of the range of feasible profiles in multivariate curve resolution and their implications to analytical chemistry	1
Correction to “A novel eco‐friendly methods for simultaneous determination of aspirin, clopidogrel, and atorvastatin or rosuvastatin in their fixed‐dose combination using chemometric techniques and ar	1
Nondestructive Identification of Paper Based on Relative Formation Time Using Three‐Dimensional Fluorescence Spectroscopy Combined With Supervised Learning	1

Application of ATR‐FTIR Spectrum Combined With Ensemble Learning and Deep Learning for Identification of Amomum tsao‐ko at Different Drying Temperatures	1
Omega‐3 Marine Fatty Acid Supplementation to Healthy Subjects Interacts With Moderate Physical Activity to Provide a Cardiovascular Healthier Lipoprotein Subclass Profile	1
SFMD‐X: A New Functional Data Classifier Based on Shrinkage Functional Mahalanobis Distance	1
Progress of Complex System Process Analysis Based on Modern Spectroscopy Combined With Chemometrics	1
Sparse Twoblock Dimension Reduction: A Versatile Alternative to Sparse PLS2 and CCA	1
Evaluation of Annual Storage on Online Released Compounds in Artemisia argyi Smoke With GC‐MS‐Based Untargeted Metabolomics Coupled With Chemometric Method of AntDAS‐GCMS	1
An algorithm for robust multiblock partial least squares predictive modelling	1
In honour of Edmund R. Malinowski	1
Research progress on the application of hyperspectral imaging techniques in tea science	1
Modeling and optimization of malondialdehyde (MDA) absorbance behavior through response surface methodology (RSM) and artificial intelligence network (AIN): An endeavor to estimate lipid peroxidation	1
Data fusion of multiple‐information strategy based on Fourier transform near infrared spectroscopy and Fourier‐transform mid infrared for geographical traceability of Wolfiporia cocos combined	1
Adjusted Pareto Scaling for Multivariate Calibration Models	1
Industrial Process Fault Detection Based on IGA‐Combinatorial Model Decision Mechanism	1
Comparative study using design experiment to assess an anionic dye degradation in aqueous solution through the application of different advanced oxidation processes	1
Adaptive deep fusion neural network based soft sensor for industrial process	1
Swiss knife covariates selection: A unified algorithm for covariates selection in single block, multiblock, multiway, multiway multiblock cases including multiple responses	1
A chemometrician's guide to transfer learning	1
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Combining computer vision and deep learning to classify varieties of Prunus dulcis for the nursery plant industry	1
Kernel‐Based Bootstrap Synthetic Data to Estimate Measurement Uncertainty in Analytical Sciences	1
On the possible benefits of deep learning for spectral preprocessing	0
Chemometric Classification of Motor Oils Using 1H NMR Spectroscopy With Simultaneous Phase and Baseline Optimization	0
Flexible Trilinearity Alignment (FTA) and Shift Invariant Transformation (SIT) Constraints in Three‐Way Multivariate Curve Resolution Data Analysis	0
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Ink source prediction and assessment based on direct analysis in real‐time mass spectrometry via the likelihood ratio	0
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Evaluation of Classical Least Squares Discriminant Analysis (CLS‐DA) as a Novel Supervised Pattern Recognition Technique	0
Chromatographic method development for simultaneous determination of serotonin, melatonin, and L‐tryptophan: Mass transfer modeling, chromatographic separation factors, and method prediction by artifi	0
Classification of colorectal primer carcinoma from normal colon with mid‐infrared spectra	0
Improving Vapor Pressure Prediction Through Integration of Multiple Molecular Representations: A Super Learner Approach	0
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A Novel Two‐Parameter Estimation Technique for Handling Multicollinearity in Inverse Gaussian Regression Model	0
Artificial and Algorithmic Screening of Infrared Spectral Feature Bands of Gastrodia elata to Achieve Rapid Identification of Its Species	0
Assessment of adulteration of sage (Salvia sp.) with olive leaves using high‐performance thin‐layer chromatography, image analysis, and multivariate linear modeling	0
Principal Components Analysis: Centring and Rotations	0
Graphical introduction to principal components analysis	0
Experimental designs for controlling the correlation of estimators in two‐parameter models	0
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Population Power Curves in ASCA With Permutation Testing	0
Distributed statistical process monitoring based on block‐wise residual generator	0
Data Quality: Importance of the ‘Before Analysis’ Domain [Theory of Sampling (TOS)]	0
Analytical Figures of Merit in Univariate, Multivariate, and Multiway Calibration: What Have We Learned? What Do We Still Need to Learn?	0
Partial least median of squares regression	0
Fault Detection Strategy of Partial Least Squares Based on Temporal Neighborhood Difference	0
Multiview Ensemble Learning Framework for Real‐Time UV Spectroscopic Detection of Nitrate in Water With Chemometric Modelling	0
Response surface experimental design for simultaneous chromatographic determination of two antiviral agents “Favipiravir and Remdesivir” in pharmaceuticals and spiked plasma samples	0
Detection of moisture content of edamame based on the fusion of reflectance and transmittance spectra of hyperspectral imaging	0
Paul Geladi (1951–2024) Chemometrician, spectroscopist and pioneer	0
Extreme Learning Machine Combined With Whale Optimization Algorithm for Spectral Quantitative Analysis of Complex Samples	0
Classification of forensic hyperspectral paper data using hybrid spectral similarity algorithms	0
A prediction model of nonclassical secreted protein based on deep learning	0
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Expandable Diffusion Map–Based Weighted k‐Nearest Neighbor Technique for Multimode Batch Process Monitoring	0
On the Properties of PLS for Analyzing Two‐Level Factorial Experimental Designs	0
A comprehensive tutorial on Data‐Driven SIMCA: Theory and implementation in web	0
Rapid Detection of Stabilizer Content in Double‐Base Propellant Based on Artificial Neural Network Combined With Near‐Infrared Spectroscopy	0
Stacking Ensemble Learning Method for Quantitative Analysis of Soluble Solid Content in Apples	0
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Forensic Comparison of Amphetamine Chemical Profiles by Bayesian Predictive Modelling	0
Determination of Tetracaine and Oxymetazoline in Drugs and Saliva via Potentiometric Sensor Arrays Based on Fluoropolymer/Polyaniline Composites	0
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Permutation tests for ASCA in multivariate longitudinal intervention studies	0
Raman spectroscopy and multivariate analysis for identification and classification of pharmaceutical pain reliever tablets	0
Fast quantification of diclofenac sodium content in commercially available tablets by transmission Raman spectroscopy with PLS	0
The Classification Limit of Detection: Estimating Sample‐Level Classification Uncertainty in Spectroscopy Using Monte Carlo Error Propagation of Spectral Noise	0
Optimizing air quality predictions: A discrete wavelet transform and long short‐term memory approach with wavelet‐type selection for hourly PM10 concentrations	0
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Determination of Halitosis by Exhaled Breath Analysis Using Semiconductor Metal Oxide Sensors and Chemometric Methods	0
Semi‐quantification of binary saline solutions by Raman spectroscopy: Implications for Europa	0
Near‐Infrared Spectroscopy and Aquaphotomics in Cancer Research: A Pilot Study	0
An Alignment‐Agnostic Methodology for the Analysis of Designed Separations Data	0
Detection the quality of pumpkin seeds based on terahertz coupled with convolutional neural network	0
A Greener, Safer, and More Understandable AI for Natural Science and Technology	0
Soft Sensor Modeling of Acrylic Acid Yield Based on Autoencoder Long Short‐Term Memory Neural Network of Savitzky–Golay and ReliefF Algorithm	0
Use oft‐distributed stochastic neighbour embedding in vibrational spectroscopy	0
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Editorial	0
Efficiently handling high‐dimensional data from multifactorial designs with unequal group sizes using Rebalanced ASCA (RASCA)	0
X‐Ray Computed Tomography Meets Robust Chemometric Latent Space Modeling for Lean Meat Percentage Prediction in Pig Carcasses	0
Selective protein quantification on continuous chromatography equipment with limited absorbance sensing: A partial least squares and statistical wavelength selection solution	0
Report of Path Modelling Workshop, Zaandam, The Netherlands, 25–26 April 2022	0
Artificial neural network (ANN) modeling for simultaneous removal of a binary mixture of Pb(II) and Cu(II) by cobalt hydroxide nano‐flakes	0
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ATR‐FTIR Spectroscopy Preprocessing Technique Selection for Identification of Geographical Origins of Gastrodia elata Blume	0
Optimization of ultrasonic‐assisted extraction and purification of flavonoids with biological activities from Ficus Pumila L.	0
Variable selection by permutation applied in support vector regression models	0
Geographical Influence on Metabolite Profiles of Cupressus torulosa: UPLC‐QTOF‐MS (Positive Mode) and Chemometric Insights	0
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Authentication of edible oils using an infrared spectral library and digital sample sets: A feasibility study	0
Methodology adjusting for least squares regression slope in the application of multiplicative scatter correction to near‐infrared spectra of forage feed samples	0
Just‐in‐time latent autoregressive residual generation for dynamic process monitoring	0
A Novel Automated System for Early Diabetic Retinopathy Detection and Severity Classification	0