Journal of Chemometrics

Article	Citations
Introduction to Bayesian methods	34
Estimating the reliability of predictions in locally weighted partial least‐squares modeling	23
Structured discriminative Gaussian graph learning for multimode process monitoring	21
Semi‐quantification of binary saline solutions by Raman spectroscopy: Implications for Europa	18
Issue Information	14
lrSVD: An efficient imputation algorithm for incomplete high‐throughput compositional data	13
Two new methods for the estimation and interpretation of the range of feasible profiles in multivariate curve resolution and their implications to analytical chemistry	12
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Determination of metal contents in aromatic herbs and spices from Algeria: Chemometric approach	11
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H‐type indices with applications in chemometrics I: h‐multiple similarity index	8
Who is winning? A comparison of humans versus computers for calibration model building	7
Comparative study using design experiment to assess an anionic dye degradation in aqueous solution through the application of different advanced oxidation processes	7
Just‐in‐time latent autoregressive residual generation for dynamic process monitoring	7
Roadmap for outlier detection in univariate linear calibration in analytical chemistry: Tutorial review	7
Data‐analysis method for material optimization by forecasting long‐term chemical stability	7
H‐type indices with applications in chemometrics II: h‐outlyingness index	7
Editorial	7
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A comprehensive tutorial on data‐driven SIMCA: Theory and implementation in web	5
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Detection the internal quality of watermelon seeds based on terahertz imaging technology combined with image smoothing and enhancement algorithm	5
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Dual‐constrained and primal‐constrained principal component analysis	5
Detection storage time of mangoes after mild bruise based on hyperspectral imaging combined with deep learning	5
Robust Multivariate Dispersion Charts for Quality Control: Application to Sulfur Dioxide Monitoring	5
An Alignment‐Agnostic Methodology for the Analysis of Designed Separations Data	5
Application of ultramicrotomy and infrared imaging to the forensic examination of automotive paint	5
Investigation of the Physiological and Post‐training Effects of Ecdysteroid Supplementation by Multivariate Analysis of the Human Serum Metabolome	5
Determination of Halitosis by Exhaled Breath Analysis Using Semiconductor Metal Oxide Sensors and Chemometric Methods	5
Chemometrics: A Vital Implement for Understanding the Water Structures by Near‐Infrared Spectroscopy	4
A prediction model of nonclassical secreted protein based on deep learning	4
Classification of forensic hyperspectral paper data using hybrid spectral similarity algorithms	4
Omega‐3 Marine Fatty Acid Supplementation to Healthy Subjects Interacts With Moderate Physical Activity to Provide a Cardiovascular Healthier Lipoprotein Subclass Profile	4
Data point importance: Information ranking in multivariate data	4
Shift‐invariant tri‐linearity—A new model for resolving untargeted gas chromatography coupled mass spectrometry data	4
The canonical partial least squares approach to analysing multiway datasets—N‐CPLS	4
Adjusted Pareto Scaling for Multivariate Calibration Models	4
Can One Recover the Underlying Spectral Data Matrix From a Given Borgen Plot?	3
Partial least median of squares regression	3
Chemometric Classification of Motor Oils Using 1H NMR Spectroscopy With Simultaneous Phase and Baseline Optimization	3
Response surface experimental design for simultaneous chromatographic determination of two antiviral agents “Favipiravir and Remdesivir” in pharmaceuticals and spiked plasma samples	3
Detection of talcum powder content in wheat flour by near infrared spectroscopy based on multilevel feature selection	3
Ensemble classification and regression techniques combined with portable near infrared spectroscopy for facile and rapid detection of water adulteration in bovine raw milk	3
Issue Information	3
Principal components analysis with several objects and variables	3
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Application of principal component analysis‐multivariate adaptive regression splines for the determination of surface area in zeolites	3
Past, Present and Future of Research in Analytical Figures of Merit	3
Minimum Spanning Tree‐Based Clustering for Chemical Evaluation of Commercial Nail Polish Samples Using Spectroanalytical Data	3
The difference of model robustness assessment using cross‐validation and bootstrap methods	3
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Dedicated to Edmund R. Malinowski. Secondary, model‐based examination of model‐free analysis results: Making the most of soft‐modelling outcomes	2
Multivariate classification models	2
Generating realistic infrared spectra using artificial neural networks	2
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Teach Chemometrics in short course format	2
Empirical and statistical p values and Type 1 error rates: Putting it all together	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
A novel two‐phase near‐infrared and midinfrared wavelength selection framework for sample classification	2
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	2
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Assessing Classification Models of Pharmaceuticals With Conformal Prediction	2
Optimized extraction of Pb (II) and Co (II) with glycolamide mono and di‐ionic liquids using response surface methodology	2
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Detection and prediction of active ingredients in fingerprints of traditional Chinese medicine from a high‐dimensional perspective	2
Modeling and optimization of malondialdehyde (MDA) absorbance behavior through response surface methodology (RSM) and artificial intelligence network (AIN): An endeavor to estimate lipid peroxidation	2
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Introduction to statistical, algorithmic and theoretical basis of principal components analysis	2
A systematic study on the effect of different error structures on pseudo‐univariate and multivariate figures of merit	2
In honour of Edmund R. Malinowski	2
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A Simulation Study of the Effects of Additive, Multiplicative, Correlated, and Uncorrelated Errors on Principal Component Analysis	1
Cover Picture	1
Dynamic Multiblock Regression for Process Modelling	1
Predicting pectin performance strength using near‐infrared spectroscopic data: A comparative evaluation of 1‐D convolutional neural network, partial least squares, and ridge regression modeling	1
Noise simulation in classification with the noisemodel R package: Applications analyzing the impact of errors with chemical data	1
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Principal balances of compositional data for regression and classification using partial least squares	1
Alternative weighting schemes for fine‐tuned extended similarity indices	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
Research progress on the application of hyperspectral imaging techniques in tea science	1
Monitoring a Coffee Roasting Process Based on Near‐Infrared and Raman Spectroscopy Coupled With Chemometrics	1
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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
Analytical Figures of Merit in Univariate, Multivariate, and Multiway Calibration: What Have We Learned? What Do We Still Need to Learn?	1
On the Replicability of the Thermodynamic Modeling of Spectroscopic Titration Data in the Nickel(II) En System	1
Industrial Process Fault Detection Based on IGA‐Combinatorial Model Decision Mechanism	1
SFMD‐X: A New Functional Data Classifier Based on Shrinkage Functional Mahalanobis Distance	1
Chemical identification of microfossils from the 1.88‐Ga Gunflint chert: Towards empirical biosignatures using laser ablation ionization mass spectrometer	1
Experimental design optimization and isotherm modeling for removal of copper(II) by calcium‐terephthalate MOF synthesized from recycled PET waste	1
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An efficient and accurate numerical determination of the cluster resolution metric in two dimensions	1
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A Non‐Linear Model for Multiple Alcohol Intakes and Optimal Designs Strategies	1
Intelligent component detection of quaternary blended oil based on near infrared spectroscopy technology	1
Data Augmentation and Fault Diagnosis for Imbalanced Industrial Process Data Based on Residual Wasserstein Generative Adversarial Network With Gradient Penalty	1
Iterative re‐weighted multilinear partial least squares modelling for robust predictive modelling	1
On the signal contribution function with respect to different norms	1
Firefly Interval Selection Combined With Extreme Learning Machine for Spectral Quantification of Complex Samples	1
Can Angle Measures Be Useful in MCR Analyses?	1
Combining computer vision and deep learning to classify varieties of Prunus dulcis for the nursery plant industry	1
Visualization of confusion matrices with network graphs	1
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Mid‐infrared spectroscopy study of aqueous solution of ethylene glycol using chemometrics analysis and two‐dimensional correlation spectroscopy	1
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Principal Component Analysis: Standardisation	1
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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	1
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Artificial neural network (ANN) modeling for simultaneous removal of a binary mixture of Pb(II) and Cu(II) by cobalt hydroxide nano‐flakes	0
Description of the short communication “Is core consistency a too conservative diagnostic?”	0
Introduction to special issue on chemometrics in Iran	0
Novel Sexalinear Decomposition Algorithm for Analyzing the Chemical Sexalinear Data Array	0
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Application of time‐space neighborhood standardization technology to complex multi‐stage process fault detection	0
Origin of the OECD Principles for QSAR Validation and Their Role in Changing the QSAR Paradigm Worldwide: An Historical Overview	0
Making sense of multiple distance matrices through common and distinct components	0
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Report of Path Modelling Workshop, Zaandam, The Netherlands, 25–26 April 2022	0
A Multiple Linear Regression–Based Algorithm to Correct for Cosmic Rays in Raman Images	0
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Remembering Prof. Edmund R. Malinowski, 1932–2020 Professor of Chemistry, 1963–1997 Stevens Institute of Technology	0
A Greener, Safer, and More Understandable AI for Natural Science and Technology	0
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Deep chemometrics: Validation and transfer of a global deep near‐infrared fruit model to use it on a new portable instrument	0
Deep electron cloud‐activity and field‐activity relationships	0
Cover Image	0
Efficiently handling high‐dimensional data from multifactorial designs with unequal group sizes using Rebalanced ASCA (RASCA)	0
A comprehensive tutorial on Data‐Driven SIMCA: Theory and implementation in web	0

Extreme Learning Machine Combined With Whale Optimization Algorithm for Spectral Quantitative Analysis of Complex Samples	0
Normalization Strategies for Lipidome Data in Cell Line Panels	0
Deep Information Retention Network‐Enabled Data Modeling for Key Quality Indicator Prediction in the Chemical Industry	0
Evaluation of Classical Least Squares Discriminant Analysis (CLS‐DA) as a Novel Supervised Pattern Recognition Technique	0
On properties of EFA plots	0
Fault Detection Strategy of Partial Least Squares Based on Temporal Neighborhood Difference	0
Methodologies based on ASCA to elucidate the influence of a subprocess: Vinification as a case of study	0
Teaching chemometrics in short course format	0
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Decomposition of overlapping peaks in X‐ray fluorescence using improved crow searching algorithm based on opposite learning	0
Near‐Infrared Spectroscopy and Aquaphotomics in Cancer Research: A Pilot Study	0
Feature Variable Selection for Near‐Infrared Spectroscopy Based on Simulated Annealing Bee Colony Algorithm	0
Introduction to residuals and estimation by principal components analysis	0
Next‐Gen Crop Monitoring: MTEG‐RTU Algorithm and UAV Synergy for Precise Disease Diagnosis	0
Adaptive soft sensor modeling of chemical processes based on an improved just‐in‐time learning and random mapping partial least squares	0
Detection of the storage time of light bruises in yellow peaches based on spectrum and texture features of hyperspectral image	0
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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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A Novel Automated System for Early Diabetic Retinopathy Detection and Severity Classification	0
On a black hole effect in bilinear curve resolution based on least squares	0
Detection of moisture content of edamame based on the fusion of reflectance and transmittance spectra of hyperspectral imaging	0
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Efficient Wavelength Selection for Limited Near‐Infrared Spectral Data via Genetic Algorithm and Hybrid Regression	0
Automatic food and beverage authentication and adulteration detection by classification hybrid fusion	0
Getting Insights Into Chromatographic Properties of HILIС and Mixed‐Mode Homemade Stationary Phases Using Principal Component and Cluster Analyses	0
Ink source prediction and assessment based on direct analysis in real‐time mass spectrometry via the likelihood ratio	0
Application of chemometrics on Raman spectra from Mars: Recent advances and future perspectives	0
A Raman spectroscopy–compositional–structural investigation of lunar surface materials and analogues	0
Nonparametric Threshold Estimation of Autocorrelated Statistics in Multivariate Statistical Process Monitoring	0
Evaluation of spectral collection strategies for identification of Dalbergia spp. using handheld laser‐induced breakdown spectroscopy	0
Genetic robust kernel sample selection for chemometric data analysis	0
A Novel One‐Class Convolutional Autoencoder Combined With Excitation–Emission Matrix Fluorescence Spectroscopy for Authenticity Identification of Food	0
X‐Ray Computed Tomography Meets Robust Chemometric Latent Space Modeling for Lean Meat Percentage Prediction in Pig Carcasses	0
On the complementary nature of ANOVA simultaneous component analysis (ASCA+) and Tucker3 tensor decompositions on designed multi‐way datasets	0
Issue Information	0
Chemical identification of microfossils from the 1.88‐Ga Gunflint chert: Towards empirical biosignatures using laser ablation ionization mass spectrometer	0
Methodology adjusting for least squares regression slope in the application of multiplicative scatter correction to near‐infrared spectra of forage feed samples	0
A chemometrician's guide to transfer learning	0
Classification of Horsetails Using Predictive Modelling on NIR Spectra	0
Topics in Chemometrics TIC 2023 in Rostock, Germany	0
On Hidden Rank Deficiency in MCR Problems	0
Automatic hierarchical model builder	0
Resampling as a Robust Measure of Model Complexity in PARAFAC Models	0
Detection of skin defects in loquats based on grayscale features combined with reflectance, absorbance, and Kubelka–Munk spectra	0
Automatic pretreatment and multiblock analysis of flavor release and sensory temporal data simultaneously collected in vivo	0
Paul Geladi (1951–2024) Chemometrician, spectroscopist and pioneer	0
A reliable algorithm for calculating stoichiometry parameters in the hard modeling of spectrophotometric titration data	0
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Application of stable consistency wavelength in optimizing gasoline RON near‐infrared analysis model transfer	0
Characterisation of Position‐Dependant Ripening Dynamics of Nectarines Using Near‐Infrared Spectroscopy and ASCA	0
Experimental designs for controlling the correlation of estimators in two‐parameter models	0
Liu regression after random forest for prediction and modeling in high dimension	0
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Novelty and Similarity: Detection Using Data‐Driven Soft Independent Modeling of Class Analogy	0
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Flexible Trilinearity Alignment (FTA) and Shift Invariant Transformation (SIT) Constraints in Three‐Way Multivariate Curve Resolution Data Analysis	0
ASER: Adapted squared error relevance for rare cases prediction in imbalanced regression	0
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Editorial	0
Variable selection by permutation applied in support vector regression models	0
Swiss knife covariates selection: A unified algorithm for covariates selection in single block, multiblock, multiway, multiway multiblock cases including multiple responses	0
Application of ATR‐FTIR Spectrum Combined With Ensemble Learning and Deep Learning for Identification of Amomum tsao‐ko at Different Drying Temperatures	0
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On partial least‐squares estimation in scalar‐on‐function regression models	0
Cell Culture Media and Raman Spectra Preprocessing Procedures Impact Glucose Chemometrics	0
Permutation Strategies for Inference in ANOVA‐Based Models for Nonorthogonal Designs Including Continuous Covariates	0
Heavy metal content prediction based on Random Forest and Sparrow Search Algorithm	0
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Some Views on Multi‐criteria Methods for Data Analysis	0
ATR‐FTIR Spectroscopy Preprocessing Technique Selection for Identification of Geographical Origins of Gastrodia elata Blume	0
Rapid Detection of Stabilizer Content in Double‐Base Propellant Based on Artificial Neural Network Combined With Near‐Infrared Spectroscopy	0
Assessment of adulteration of sage (Salvia sp.) with olive leaves using high‐performance thin‐layer chromatography, image analysis, and multivariate linear modeling	0
Machine learning in prediction of intrinsic aqueous solubility of drug‐like compounds: Generalization, complexity, or predictive ability?	0
Principal Components Analysis: Centring and Rotations	0
Characterization of Chemical Information and Content Prediction of Dendrobium officinale Based on ATR‐FTIR	0
Soft Sensor Modeling of Acrylic Acid Yield Based on Autoencoder Long Short‐Term Memory Neural Network of Savitzky–Golay and ReliefF Algorithm	0
Spatial–Temporal Deviation Analysis for Multivariate Statistical Process Monitoring	0
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Classification of colorectal primer carcinoma from normal colon with mid‐infrared spectra	0
A synthetic review of some recent extensions of ComDim	0
ResNet models for rapid identification of species and geographical origin of wild boletes from Yunnan, and MaxEnt model for delineation of potential distribution	0
Dynamic Process Fault Detection and Diagnosis Method Based on Factor Analysis: Application on the Three‐Tank System Process	0
Implications of confounding from unmodeled interactions between explanatory variables when using latent variable regression models to make inferences	0
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Detection the quality of pumpkin seeds based on terahertz coupled with convolutional neural network	0
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Determination of active ingredients in alcohol‐based gel by spectroscopic techniques and chemometric analysis	0
A Practical Framework Integrating Two‐Way Chemometric Methods With Three‐Way Ones for the Analysis of Hyphenated Chromatographic Data of Complex Systems	0