Journal of Chemometrics

Article	Citations
Issue Information	34
Robust Multivariate Dispersion Charts for Quality Control: Application to Sulfur Dioxide Monitoring	23
Chemometrics: A Vital Implement for Understanding the Water Structures by Near‐Infrared Spectroscopy	16
Determination of metal contents in aromatic herbs and spices from Algeria: Chemometric approach	16
H‐type indices with applications in chemometrics I: h‐multiple similarity index	16
Data point importance: Information ranking in multivariate data	15
Ensemble classification and regression techniques combined with portable near infrared spectroscopy for facile and rapid detection of water adulteration in bovine raw milk	13
Detection the internal quality of watermelon seeds based on terahertz imaging technology combined with image smoothing and enhancement algorithm	13
The difference of model robustness assessment using cross‐validation and bootstrap methods	12
Comprehensive Anomaly Score Rank Based Unsupervised Sample Selection Method	11
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Minimum Spanning Tree‐Based Clustering for Chemical Evaluation of Commercial Nail Polish Samples Using Spectroanalytical Data	10
Principal Component Analysis: Standardisation	9
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De Novo Design of HIV‐1 Integrase‐LEDGF/p75 Inhibitors Through Deep Reinforcement Learning and Virtual Screening	9
A novel two‐phase near‐infrared and midinfrared wavelength selection framework for sample classification	9
Detection of talcum powder content in wheat flour by near infrared spectroscopy based on multilevel feature selection	9
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Multi‐Block Chemometric Approaches to the Unsupervised Spectral Characterization of Geological Samples	8
ATR‐FTIR spectroscopy and chemometric complexity: unfolding the intra‐skeleton variability	8
Assessment of Conformal Prediction and Standard Normal Distribution for Autonomous Consensus One‐Class Classification	8
Monte Carlo methods for estimating Mallows's Cp and AIC criteria for PLSR models. Illustration on agronomic spectroscopic NIR data	8
Alternative weighting schemes for fine‐tuned extended similarity indices	8
Multimodal Stacked Modeling for Simultaneous Detection of Nutrient Concentrations With Turbidity Correction	8

A chemometrician's guide to transfer learning	7
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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	7
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Optimization total phenolic content and antioxidant activity of Saccocalyx satureioides extracts obtained by ultrasonic‐assisted extraction	7
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Benchtop NIR data standardization on handheld spectrometers to identify paracetamol tablets	6
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3D Fluorescence Spectroscopy Combined With Chemometrics as a Tool for Control of Imprinted Protein Purification From Template Molecules	6
Planetary and space science special issue	6
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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
Chemometrics as a tool for monitoring corrosion degradation of the selected alloys in real conditions	5
Utilization of ultraviolet‐visible spectrophotometry in conjunction with wrapper method and correlated component regression for nitrite prediction outside the Beer–Lambert domain	5
Three‐Way Data Reduction Based on Essential Information	5
Two‐step hybrid modeling for variable selection and estimation: An application to quantitative structure activity relationship study	5
Foreword for Special Issue Devoted to the 14th Winter Symposium on Chemometrics (2024)	5
Being Aware of Data Leakage and Cross‐Validation Scaling in Chemometric Model Validation	5
A data‐driven soft sensor based on weighted probabilistic slow feature analysis for nonlinear dynamic chemical processes	5
Robust Multiplicative Scatter Correction Using Quantile Regression	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
Cell Culture Media and Raman Spectra Preprocessing Procedures Impact Glucose Chemometrics	4
Adaptive soft sensor modeling of chemical processes based on an improved just‐in‐time learning and random mapping partial least squares	4
Resampling as a Robust Measure of Model Complexity in PARAFAC Models	4
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Determination of active ingredients in alcohol‐based gel by spectroscopic techniques and chemometric analysis	4
Detection of skin defects in loquats based on grayscale features combined with reflectance, absorbance, and Kubelka–Munk spectra	4
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Heavy metal content prediction based on Random Forest and Sparrow Search Algorithm	4
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A Novel One‐Class Convolutional Autoencoder Combined With Excitation–Emission Matrix Fluorescence Spectroscopy for Authenticity Identification of Food	4
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Multisource information fusion strategies of mass spectrometry and Fourier transform infrared spectroscopy data for authenticating the age and parts of Vietnamese ginseng	4
Efficient Wavelength Selection for Limited Near‐Infrared Spectral Data via Genetic Algorithm and Hybrid Regression	4
Feature Variable Selection for Near‐Infrared Spectroscopy Based on Simulated Annealing Bee Colony Algorithm	3
Origin of the OECD Principles for QSAR Validation and Their Role in Changing the QSAR Paradigm Worldwide: An Historical Overview	3
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Data‐analysis method for material optimization by forecasting long‐term chemical stability	3
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A reliable algorithm for calculating stoichiometry parameters in the hard modeling of spectrophotometric titration data	3
Characterisation of Position‐Dependant Ripening Dynamics of Nectarines Using Near‐Infrared Spectroscopy and ASCA	3
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Past, Present and Future of Research in Analytical Figures of Merit	3

Who is winning? A comparison of humans versus computers for calibration model building	3
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Decomposition of overlapping peaks in X‐ray fluorescence using improved crow searching algorithm based on opposite learning	3
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A synthetic review of some recent extensions of ComDim	3
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Can One Recover the Underlying Spectral Data Matrix From a Given Borgen Plot?	3
Quantitative Structure–Activity Relationship Modeling Based on Improving Kernel Ridge Regression	3
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A dynamic sample augmentation Kriging metamodeling method for industrial residue hydrogenation process	2
Image‐based characterization of flocculation processes through PLS inspired representation learning in convolutional neural networks	2
An antioxidative potential‐based comparison of different peanut extraction methods, optimized through response surface methodology	2
Unlocking New Capabilities in the Analysis of GC × GC‐TOFMS Data With Shift‐Invariant Multi‐Linearity	2
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Experimental design optimization and isotherm modeling for removal of copper(II) by calcium‐terephthalate MOF synthesized from recycled PET waste	2
Introduction to statistical, algorithmic and theoretical basis of principal components analysis	2
A brief note on a new faster covariate's selection (fCovSel) algorithm	2
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A tutorial on the analysis of multifactorial designs from one or more data sources using AComDim	2
Iterative re‐weighted covariates selection for robust feature selection modelling in the presence of outliers (irCovSel)	2
Diagnosing indirect relationships in multivariate calibration models	2
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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
Performance enhancement‐based active learning sample selection method	2
Partial least squares regression with multiple domains	2
limpca: An R package for the linear modeling of high‐dimensional designed data based on ASCA/APCA family of methods	2
Comprehensive multivariate evaluation of the effects on cell phenotypes in multicolor flow cytometry data using ANOVA simultaneous component analysis	2
On the Replicability of the Thermodynamic Modeling of Spectroscopic Titration Data in the Nickel(II) En System	2
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Optimized extraction of Pb (II) and Co (II) with glycolamide mono and di‐ionic liquids using response surface methodology	2
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Toward more efficient and effective color quality control for the large‐scale offset printing process	2
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Automatic peak annotation and area estimation of glycan map peaks directly from chromatograms	2
Combining computer vision and deep learning to classify varieties of Prunus dulcis for the nursery plant industry	1
Swiss knife covariates selection: A unified algorithm for covariates selection in single block, multiblock, multiway, multiway multiblock cases including multiple responses	1
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Remembering Prof. Edmund R. Malinowski, 1932–2020 Professor of Chemistry, 1963–1997 Stevens Institute of Technology	1
Issue Information	1
Smart Monitoring Solutions for Real‐Time Water pH Regulation in Aquatic Ecotoxicology	1
Comparative study using design experiment to assess an anionic dye degradation in aqueous solution through the application of different advanced oxidation processes	1
Deep chemometrics: Validation and transfer of a global deep near‐infrared fruit model to use it on a new portable instrument	1
Spatial–Temporal Deviation Analysis for Multivariate Statistical Process Monitoring	1
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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
Adjusted Pareto Scaling for Multivariate Calibration Models	1
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
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
Automatic pretreatment and multiblock analysis of flavor release and sensory temporal data simultaneously collected in vivo	1
Assessing Classification Models of Pharmaceuticals With Conformal Prediction	1
Implications of confounding from unmodeled interactions between explanatory variables when using latent variable regression models to make inferences	1
SFMD‐X: A New Functional Data Classifier Based on Shrinkage Functional Mahalanobis Distance	1
Application of ATR‐FTIR Spectrum Combined With Ensemble Learning and Deep Learning for Identification of Amomum tsao‐ko at Different Drying Temperatures	1
Detection storage time of mangoes after mild bruise based on hyperspectral imaging combined with deep learning	1
Roadmap for outlier detection in univariate linear calibration in analytical chemistry: Tutorial review	1
Novel Sexalinear Decomposition Algorithm for Analyzing the Chemical Sexalinear Data Array	1
Deep Information Retention Network‐Enabled Data Modeling for Key Quality Indicator Prediction in the Chemical Industry	1
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Omega‐3 Marine Fatty Acid Supplementation to Healthy Subjects Interacts With Moderate Physical Activity to Provide a Cardiovascular Healthier Lipoprotein Subclass Profile	1
A chemometrician's guide to transfer learning	1
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Principal balances of compositional data for regression and classification using partial least squares	1
Dedicated to Edmund R. Malinowski. Secondary, model‐based examination of model‐free analysis results: Making the most of soft‐modelling outcomes	1
On a black hole effect in bilinear curve resolution based on least squares	1
Can Angle Measures Be Useful in MCR Analyses?	1
Methodologies based on ASCA to elucidate the influence of a subprocess: Vinification as a case of study	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
Nonparametric Threshold Estimation of Autocorrelated Statistics in Multivariate Statistical Process Monitoring	1
Structured discriminative Gaussian graph learning for multimode process monitoring	1
In honour of Edmund R. Malinowski	1
Application of chemometrics on Raman spectra from Mars: Recent advances and future perspectives	1
Next‐Gen Crop Monitoring: MTEG‐RTU Algorithm and UAV Synergy for Precise Disease Diagnosis	1
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ASER: Adapted squared error relevance for rare cases prediction in imbalanced regression	1
lrSVD: An efficient imputation algorithm for incomplete high‐throughput compositional data	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

Noise simulation in classification with the noisemodel R package: Applications analyzing the impact of errors with chemical data	1
Optimizing air quality predictions: A discrete wavelet transform and long short‐term memory approach with wavelet‐type selection for hourly PM10 concentrations	0
Near‐Infrared Spectroscopy and Aquaphotomics in Cancer Research: A Pilot Study	0
Stacking Ensemble Learning Method for Quantitative Analysis of Soluble Solid Content in Apples	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
Determination of Tetracaine and Oxymetazoline in Drugs and Saliva via Potentiometric Sensor Arrays Based on Fluoropolymer/Polyaniline Composites	0
Optimization of ultrasonic‐assisted extraction and purification of flavonoids with biological activities from Ficus Pumila L.	0
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Visualization of confusion matrices with network graphs	0
Smoothing and differentiation of data by Tikhonov and fractional derivative tools, applied to surface‐enhanced Raman scattering (SERS) spectra of crystal violet dye	0
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Quantitative study on impact damage of honey peaches based on reflection, absorbance, and Kubelka‐Munk spectrum combined with color characteristics	0
Flexible Trilinearity Alignment (FTA) and Shift Invariant Transformation (SIT) Constraints in Three‐Way Multivariate Curve Resolution Data Analysis	0
Data Quality: Importance of the ‘Before Analysis’ Domain [Theory of Sampling (TOS)]	0
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Rapid Detection of Stabilizer Content in Double‐Base Propellant Based on Artificial Neural Network Combined With Near‐Infrared Spectroscopy	0
Classification of forensic hyperspectral paper data using hybrid spectral similarity algorithms	0
Paul Geladi (1951–2024) Chemometrician, spectroscopist and pioneer	0
Partial least median of squares regression	0
Detection the quality of pumpkin seeds based on terahertz coupled with convolutional neural network	0
A note on rank deficiency and numerical modeling	0
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Efficiently handling high‐dimensional data from multifactorial designs with unequal group sizes using Rebalanced ASCA (RASCA)	0
Extreme Learning Machine Combined With Whale Optimization Algorithm for Spectral Quantitative Analysis of Complex Samples	0
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Chromatographic method development for simultaneous determination of serotonin, melatonin, and L‐tryptophan: Mass transfer modeling, chromatographic separation factors, and method prediction by artifi	0
Evaluation of Classical Least Squares Discriminant Analysis (CLS‐DA) as a Novel Supervised Pattern Recognition Technique	0
Multiview Ensemble Learning Framework for Real‐Time UV Spectroscopic Detection of Nitrate in Water With Chemometric Modelling	0
Geographical Influence on Metabolite Profiles of Cupressus torulosa: UPLC‐QTOF‐MS (Positive Mode) and Chemometric Insights	0
ATR‐FTIR Spectroscopy Preprocessing Technique Selection for Identification of Geographical Origins of Gastrodia elata Blume	0
On the possible benefits of deep learning for spectral preprocessing	0
Artificial and Algorithmic Screening of Infrared Spectral Feature Bands of Gastrodia elata to Achieve Rapid Identification of Its Species	0
Variable selection by permutation applied in support vector regression models	0
Graphical introduction to principal components analysis	0
Affine combination‐based over‐sampling for imbalanced regression	0
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A Simulation Study of the Effects of Additive, Multiplicative, Correlated, and Uncorrelated Errors on Principal Component Analysis	0
Editorial	0
A systematic study on the effect of different error structures on pseudo‐univariate and multivariate figures of merit	0
Mid‐infrared spectroscopy study of aqueous solution of ethylene glycol using chemometrics analysis and two‐dimensional correlation spectroscopy	0
Identification of potential vascular endothelial growth factor receptor inhibitors via tree‐based learning modeling and molecular docking simulation	0
X‐Ray Computed Tomography Meets Robust Chemometric Latent Space Modeling for Lean Meat Percentage Prediction in Pig Carcasses	0
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Authentication of edible oils using an infrared spectral library and digital sample sets: A feasibility study	0
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An Alignment‐Agnostic Methodology for the Analysis of Designed Separations Data	0
Classification of colorectal primer carcinoma from normal colon with mid‐infrared spectra	0
Just‐in‐time latent autoregressive residual generation for dynamic process monitoring	0
Analytical Figures of Merit in Univariate, Multivariate, and Multiway Calibration: What Have We Learned? What Do We Still Need to Learn?	0
Report of Path Modelling Workshop, Zaandam, The Netherlands, 25–26 April 2022	0
A Novel Automated System for Early Diabetic Retinopathy Detection and Severity Classification	0
Using the extract of pomegranate peel as a natural indicator for colorimetric detection and simultaneous determination of Fe3+ and Fe2+ by partial least squares–artificial neural	0
Determination of Halitosis by Exhaled Breath Analysis Using Semiconductor Metal Oxide Sensors and Chemometric Methods	0
Fault Detection Strategy of Partial Least Squares Based on Temporal Neighborhood Difference	0
Soft Sensor Modeling of Acrylic Acid Yield Based on Autoencoder Long Short‐Term Memory Neural Network of Savitzky–Golay and ReliefF Algorithm	0
Expandable Diffusion Map–Based Weighted k‐Nearest Neighbor Technique for Multimode Batch Process Monitoring	0
Selective protein quantification on continuous chromatography equipment with limited absorbance sensing: A partial least squares and statistical wavelength selection solution	0
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Ink source prediction and assessment based on direct analysis in real‐time mass spectrometry via the likelihood ratio	0
On the Properties of PLS for Analyzing Two‐Level Factorial Experimental Designs	0
Experimental designs for controlling the correlation of estimators in two‐parameter models	0
A Greener, Safer, and More Understandable AI for Natural Science and Technology	0
Detection of moisture content of edamame based on the fusion of reflectance and transmittance spectra of hyperspectral imaging	0
Fast quantification of diclofenac sodium content in commercially available tablets by transmission Raman spectroscopy with PLS	0
Permutation tests for ASCA in multivariate longitudinal intervention studies	0
Sparse Multiple Factor Analysis, sparse STATIS, and sparse DiSTATIS with applications to sensory evaluation	0
Principal Components Analysis: Centring and Rotations	0
Advancements in multivariate analysis of variance	0
Weighted multivariate curve resolution—Alternating least squares based on sample relevance	0
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Distributed statistical process monitoring based on block‐wise residual generator	0
Improving Vapor Pressure Prediction Through Integration of Multiple Molecular Representations: A Super Learner Approach	0
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Raman spectroscopy and multivariate analysis for identification and classification of pharmaceutical pain reliever tablets	0
Chemometric Classification of Motor Oils Using 1H NMR Spectroscopy With Simultaneous Phase and Baseline Optimization	0
Response surface experimental design for simultaneous chromatographic determination of two antiviral agents “Favipiravir and Remdesivir” in pharmaceuticals and spiked plasma samples	0
Assessment of adulteration of sage (Salvia sp.) with olive leaves using high‐performance thin‐layer chromatography, image analysis, and multivariate linear modeling	0
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A prediction model of nonclassical secreted protein based on deep learning	0
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Methodology adjusting for least squares regression slope in the application of multiplicative scatter correction to near‐infrared spectra of forage feed samples	0
Monitoring a Coffee Roasting Process Based on Near‐Infrared and Raman Spectroscopy Coupled With Chemometrics	0
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Use oft‐distributed stochastic neighbour embedding in vibrational spectroscopy	0
Description of the short communication “Is core consistency a too conservative diagnostic?”	0
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Semi‐quantification of binary saline solutions by Raman spectroscopy: Implications for Europa	0
A Novel Two‐Parameter Estimation Technique for Handling Multicollinearity in Inverse Gaussian Regression Model	0
A comprehensive tutorial on Data‐Driven SIMCA: Theory and implementation in web	0
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