Journal of Chemometrics

Article	Citations
Preprocessing methods for near‐infrared spectrum calibration	47
PhotoMetrix and colorimetric image analysis using smartphones	32
Popular decision rules in SIMCA: Critical review	29
Chemometrics‐assisted color histogram‐based analytical systems	24
LiMM‐PCA: Combining ASCA+ and linear mixed models to analyse high‐dimensional designed data	24
Machine learning in prediction of intrinsic aqueous solubility of drug‐like compounds: Generalization, complexity, or predictive ability?	22
Deep chemometrics: Validation and transfer of a global deep near‐infrared fruit model to use it on a new portable instrument	19
N‐BANDS: A new algorithm for estimating the extension of feasible bands in multivariate curve resolution of multicomponent systems in the presence of noise and rotational ambiguity	17
Improving Harris hawks optimization algorithm for hyperparameters estimation and feature selection in v‐support vector regression based on opposition‐based learning	17
Interpretation of chemical data from glass analysis for forensic purposes	14
Variable selection in support vector regression using angular search algorithm and variance inflation factor	14
Relevant and irrelevant predictors in PLS2	14
A Liu estimator for the beta regression model and its application to chemical data	14
Multivariate curve resolution of multiway data using the multilinearity constraint	13
On the possible benefits of deep learning for spectral preprocessing	12
Laser‐induced breakdown spectroscopy applied to the rapid identification of different types of polyethylene used for toy manufacturing	12
Chemometrics‐based vibrational spectroscopy for Juglandis semen extracts investigation	12
Experimental design optimization and isotherm modeling for removal of copper(II) by calcium‐terephthalate MOF synthesized from recycled PET waste	11
Applications of mixture experiments for response surface methodology implementation in analytical methods development	11
Predicting molecular activity on nuclear receptors by multitask neural networks	11
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	11
A chemometrician's guide to transfer learning	10
A robust functional partial least squares for scalar‐on‐multiple‐function regression	10
Graph‐based calibration transfer	9
Analytic formulas of peak current in cyclic voltammogram: Machine learning as an alternative way?	9

A comparison between Box–Behnken design and artificial neural network: Modeling of removal of Phenol Red from water solutions by nanocobalt hydroxide	9
Sequential and orthogonalized PLS (SO‐PLS) regression for path analysis: Order of blocks and relations between effects	9
Contingency tables, confusion matrices, classifiers and quality of prediction	8
Investigating challenges with scattering and inner filter effects in front‐face fluorescence by PARAFAC	8
P values and Ronald Fisher	8
A general rule for uniqueness in self‐modeling curve resolution methods	8
Rapid quantification of constituents in tobacco by NIR fiber‐optic probe	8
Laser‐induced breakdown spectroscopy and chemometric analysis of black toners for forensic applications	8
Artificial intelligence‐based multiobjective optimization of reverse osmosis desalination pretreatment using a hybrid ZnO‐immobilized/photo‐Fenton process	7
Influence diagnostics in the inverse Gaussian ridge regression model: Applications in chemometrics	7
A chemometric approach to compare Portuguese native hops with worldwide commercial varieties	7
Estimating the reliability of predictions in locally weighted partial least‐squares modeling	7
Model selection challenges with application to multivariate calibration updating methods	7
Envelopes: A new chapter in partial least squares regression	7
IQR CUSUM charts: An efficient approach for monitoring variations in aquatic toxicity	7
Exploring local spatial features in hyperspectral images	6
Heavy metal content prediction based on Random Forest and Sparrow Search Algorithm	6
Chemometry‐assisted UV‐spectrophotmetric methods for the simultaneous determination of paritaprevir, ritonavir, and ombitasvir in their combined tablet dosage forms: A comparative study	6
Near‐infrared multivariate model transfer for quantification of different hydrogen bonding species in aqueous systems	6
Mixture analysis using non‐negative elastic net for Raman spectroscopy	6
Chemical identification of microfossils from the 1.88‐Ga Gunflint chert: Towards empirical biosignatures using laser ablation ionization mass spectrometer	6
Different strategies for the use of random forest in NMR spectra	6
Envelopes: A new chapter in partial least squares regression	6
Graphical introduction to principal components analysis	6
The canonical partial least squares approach to analysing multiway datasets—N‐CPLS	6
A chemometrician's guide to transfer learning	6
Performance of smoothly clipped absolute deviation as a variable selection method in the artificial neural network‐based QSAR studies	6
Simple and fast spectrophotometric method based on chemometrics for the measurement of multicomponent adsorption kinetics	6
Coherent point drift peak alignment algorithms using distance and similarity measures for two‐dimensional gas chromatography mass spectrometry data	6
Extraction of information about structural changes in a semisolid pharmaceutical formulation from near‐infrared and Raman images by multivariate curve resolution–alternating least squares and ComDim	5
Pattern recognition: An effective tool for quality assessment of herbal medicine based on chemical information	5
Divide et impera: How disentangling common and distinctive variability in multiset data analysis can aid industrial process troubleshooting and understanding	5
Multisource information fusion strategies of mass spectrometry and Fourier transform infrared spectroscopy data for authenticating the age and parts of Vietnamese ginseng	5
A pilot study on parallel factor analysis as a diagnostic tool for oral cancer diagnosis: A statistical modeling approach	5
NanoMetrix: An app for chemometric analysis from near infrared spectra	5
A comparative performance of machine learning algorithms on laser‐induced breakdown spectroscopy data of minerals	5
An efficient and accurate numerical determination of the cluster resolution metric in two dimensions	5
Principal components analysis with several objects and variables	5
Optimization total phenolic content and antioxidant activity of Saccocalyx satureioides extracts obtained by ultrasonic‐assisted extraction	4
Sparse common and distinctive covariates regression	4
End‐to‐end analysis modeling of vibrational spectroscopy based on deep learning approach	4
Chemosensory aerosol assessment of key attributes for tobacco products	4
Dimensionality reduction of multielement glass evidence to calculate likelihood ratios	4
Monte Carlo methods for estimating Mallows's Cp and AIC criteria for PLSR models. Illustration on agronomic spectroscopic NIR data	4
Classification of forensic hyperspectral paper data using hybrid spectral similarity algorithms	4
Comparative study between Partial Least Squares and Rational function Ridge Regression models for the prediction of moisture content of woodchip samples using a handheld spectrophotometer	4
A data‐driven soft sensor based on weighted probabilistic slow feature analysis for nonlinear dynamic chemical processes	4
Numerical introduction to principal components analysis	4
Application of infrared microscopy and alternating least squares to the forensic analysis of automotive paint chips	4
Three‐way clustering around latent variables approach with constraints on the configurations to facilitate interpretation	4

Liu regression after random forest for prediction and modeling in high dimension	4
Traceability of soybeans produced in Argentina based on their trace element profiles	4
Model precision in partial least squares with discriminant analysis: A case study in document forgery through crossing lines	3
Classification of urban soils for forensic purposes using supervised self‐organizing maps	3
Diagnosing indirect relationships in multivariate calibration models	3
Generalized simultaneous component analysis of binary and quantitative data	3
An algorithm for robust multiblock partial least squares predictive modelling	3
Noise simulation in classification with the noisemodel R package: Applications analyzing the impact of errors with chemical data	3
Data point importance: Information ranking in multivariate data	3
Modeling and optimization of phycoremediation of heavy metals from simulated ash pond water through robust hybrid artificial intelligence approach	3
Application of response surface methodology for optimization of ultrasound‐assisted solid‐liquid extraction of phenolic compounds from Cenostigma macrophyllum	3
Support vector regression that takes into consideration the importance of explanatory variables	3
Model selection techniques for sparse weight‐based principal component analysis	3
Permutation tests for ASCA in multivariate longitudinal intervention studies	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
Detecting outlying variables in multigroup data: A comparison of different loading similarity coefficients	3
Evaluation of multiple linear regression applied to impedimetric sensing	3
Detection of skin defects in loquats based on grayscale features combined with reflectance, absorbance, and Kubelka–Munk spectra	3
limpca: An R package for the linear modeling of high‐dimensional designed data based on ASCA/APCA family of methods	3
A new concept based on ensemble strategy and derivative for the quantitative analysis of infrared data	3
Multivariate calibration: Identification of phenolic compounds in PROPOLIS using FT‐NIR	3
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	3
Determination of metal contents in aromatic herbs and spices from Algeria: Chemometric approach	3
False discovery rates, power and related concepts	3
Automatic pretreatment and multiblock analysis of flavor release and sensory temporal data simultaneously collected in vivo	2
Semi‐quantification of binary saline solutions by Raman spectroscopy: Implications for Europa	2
Teaching chemometrics in short course format	2
On a black hole effect in bilinear curve resolution based on least squares	2
Weighted multivariate curve resolution—Alternating least squares based on sample relevance	2
Iterative re‐weighted covariates selection for robust feature selection modelling in the presence of outliers (irCovSel)	2
Polymorph identification in green Chinese architectural paints using Raman imaging and multivariate curve resolution	2
Performance enhancement‐based active learning sample selection method	2
Correction of overlapping peaks of Pb and As spectrum based on a chaotic particle swarm optimization–Gaussian mixture statistical model	2
Correlation structure between agroclimatic big data and EVOO fatty acid profile determined by GC and NMR spectra	2
Detection and discrimination of Carica papaya fungi through the analysis of volatile metabolites by gas chromatography and analysis of variance‐principal component analysis	2
Introduction to statistical, algorithmic and theoretical basis of principal components analysis	2
Comparison of partial least squares‐discriminant analysis and soft independent modeling of class analogy methods for classification of Saccharomyces cerevisiae cells based on mid‐inf	2
Shift‐invariant tri‐linearity—A new model for resolving untargeted gas chromatography coupled mass spectrometry data	2
Variable selection by permutation applied in support vector regression models	2
Efficiently handling high‐dimensional data from multifactorial designs with unequal group sizes using Rebalanced ASCA (RASCA)	2
Authentication of edible oils using an infrared spectral library and digital sample sets: A feasibility study	2
An end‐to‐end deep learning approach for Raman spectroscopy classification	2
Two‐stage approach for the inference of the source of high‐dimensional and complex chemical data in forensic science	2
Modelling of the adsorption of urea herbicides by tropical soils with an Adaptive‐Neural‐based Fuzzy Inference System	2
A tutorial on the analysis of multifactorial designs from one or more data sources using AComDim	2
Evaluation of temperature compensation methods for a near‐infrared calibration to predict the viscosity of micellar liquids	2
Optimized extraction of Pb (II) and Co (II) with glycolamide mono and di‐ionic liquids using response surface methodology	2
Swiss knife covariates selection: A unified algorithm for covariates selection in single block, multiblock, multiway, multiway multiblock cases including multiple responses	2
On the area of feasible solutions for rank‐deficient problems: I. Introduction of a generalized concept	2
Alpha, beta, type 1 and 2 errors, Ergon Pearson and Jerzy Neyman	2
Application of chemometrics on Raman spectra from Mars: Recent advances and future perspectives	2
Chemometrics in forensic science	2
Ant colony optimization for variable selection in discriminant linear analysis	2
Raman spectroscopy and multivariate analysis for identification and classification of pharmaceutical pain reliever tablets	2
A brief note on a new faster covariate's selection (fCovSel) algorithm	2
Plasma spectroscopy + chemometrics: An ideal approach for the spectrochemical analysis of iron phosphate glass samples	2
Decomposition of multi‐component fluorescence spectra by narrow peak method based on principal component analysis	2
Visualization of confusion matrices with network graphs	2
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	2
Varietal quality control in the nursery plant industry using computer vision and deep learning techniques	1
Artificial neural network (ANN) modeling for simultaneous removal of a binary mixture of Pb(II) and Cu(II) by cobalt hydroxide nano‐flakes	1
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	1
A dynamic sample augmentation Kriging metamodeling method for industrial residue hydrogenation process	1
Sparse Multiple Factor Analysis, sparse STATIS, and sparse DiSTATIS with applications to sensory evaluation	1
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A systematic study on the effect of different error structures on pseudo‐univariate and multivariate figures of merit	1
Principal balances of compositional data for regression and classification using partial least squares	1
A Raman spectroscopy–compositional–structural investigation of lunar surface materials and analogues	1
A tribute to Professor Ronei J. Poppi, a pioneer of multivariate calibration in South America and a prolific mentor of chemometricians in Brazil	1
lrSVD: An efficient imputation algorithm for incomplete high‐throughput compositional data	1
ResNet models for rapid identification of species and geographical origin of wild boletes from Yunnan, and MaxEnt model for delineation of potential distribution	1
Monitoring of industrial processes using robust global–local preserving projection	1
Automatic food and beverage authentication and adulteration detection by classification hybrid fusion	1
On properties of EFA plots	1
Introduction to residuals and estimation by principal components analysis	1
Benchtop NIR data standardization on handheld spectrometers to identify paracetamol tablets	1
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ATR‐FTIR spectroscopy and chemometric complexity: unfolding the intra‐skeleton variability	1
Application of principal component analysis‐multivariate adaptive regression splines for the determination of surface area in zeolites	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

On the signal contribution function with respect to different norms	1
Estrogens determination through disposable pipette extraction coupled to ultraviolet spectroscopy and nonlinear pseudo‐univariate calibration: Solving rank deficiency problems	1
Who is winning? A comparison of humans versus computers for calibration model building	1
Application of ultramicrotomy and infrared imaging to the forensic examination of automotive paint	1
On partial least‐squares estimation in scalar‐on‐function regression models	1
Determination of ingredients in packaged pharmaceutical tablets by energy dispersive X‐ray diffraction and maximum likelihood principal component analysis multivariate curve resolution‐alternating lea	1
ASER: Adapted squared error relevance for rare cases prediction in imbalanced regression	1
Utilization of ultraviolet‐visible spectrophotometry in conjunction with wrapper method and correlated component regression for nitrite prediction outside the Beer–Lambert domain	1
Is core consistency a too conservative diagnostic?	1
Fast quantification of diclofenac sodium content in commercially available tablets by transmission Raman spectroscopy with PLS	1
Research progress on the application of hyperspectral imaging techniques in tea science	1
Partial least squares discrimination applied to a few samples dataset: A case for predicting the presence of pesticide in lettuce	1
Detection of talcum powder content in wheat flour by near infrared spectroscopy based on multilevel feature selection	1
Decomposition of overlapping peaks in X‐ray fluorescence using improved crow searching algorithm based on opposite learning	1
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Methodologies based on ASCA to elucidate the influence of a subprocess: Vinification as a case of study	1
Dual‐constrained and primal‐constrained principal component analysis	1
Partial least median of squares regression	1
A reliable algorithm for calculating stoichiometry parameters in the hard modeling of spectrophotometric titration data	1
H‐type indices with applications in chemometrics II: h‐outlyingness index	0
Celebrating the editorship of Professor Paul Gemperline	0
Dedicated to Edmund R. Malinowski. Secondary, model‐based examination of model‐free analysis results: Making the most of soft‐modelling outcomes	0
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H‐type indices with applications in chemometrics I: h‐multiple similarity index	0
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Mid‐infrared spectroscopy study of aqueous solution of ethylene glycol using chemometrics analysis and two‐dimensional correlation spectroscopy	0
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Adaptive deep fusion neural network based soft sensor for industrial process	0
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TRICAP 2018 Angel Fire Resort, New Mexico	0
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Chemical identification of microfossils from the 1.88‐Ga Gunflint chert: Towards empirical biosignatures using laser ablation ionization mass spectrometer	0
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Roadmap for outlier detection in univariate linear calibration in analytical chemistry: Tutorial review	0
Sample selection method using near‐infrared spectral information entropy as similarity criterion for constructing and updating peach firmness and soluble solids content prediction models	0
Editorial	0
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In honour of Edmund R. Malinowski	0
Introduction to Bayesian methods	0
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Advancements in multivariate analysis of variance	0
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Teach Chemometrics in short course format	0
Two new methods for the estimation and interpretation of the range of feasible profiles in multivariate curve resolution and their implications to analytical chemistry	0
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Detection and prediction of active ingredients in fingerprints of traditional Chinese medicine from a high‐dimensional perspective	0
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Multivariate classification models	0
Iterative re‐weighted multilinear partial least squares modelling for robust predictive modelling	0
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Comparative study using design experiment to assess an anionic dye degradation in aqueous solution through the application of different advanced oxidation processes	0
On using kernel integration by graphical LASSO to study partial correlations between heterogeneous data sets	0
Data‐analysis method for material optimization by forecasting long‐term chemical stability	0
A novel two‐phase near‐infrared and midinfrared wavelength selection framework for sample classification	0
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Just‐in‐time latent autoregressive residual generation for dynamic process monitoring	0
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Principal component regression that minimizes the sum of the squares of the relative errors: Application in multivariate calibration models	0
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The difference of model robustness assessment using cross‐validation and bootstrap methods	0
Method development for in situ study of marine vanadium peroxidase based on SERS and chemometrics	0
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CATTELL'S parallel proportional profiles	0
Empirical and statistical p values and Type 1 error rates: Putting it all together	0
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Moore–Penrose generalized inverse mixture design applied in low‐density dispersive liquid–liquid microextraction	0
Combining computer vision and deep learning to classify varieties of Prunus dulcis for the nursery plant industry	0