Journal of Chemometrics

Papers
(The median citation count of Journal of Chemometrics is 0. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2020-04-01 to 2024-04-01.)
ArticleCitations
Preprocessing methods for near‐infrared spectrum calibration53
PhotoMetrix and colorimetric image analysis using smartphones33
Popular decision rules in SIMCA: Critical review32
Machine learning in prediction of intrinsic aqueous solubility of drug‐like compounds: Generalization, complexity, or predictive ability?27
Chemometrics‐assisted color histogram‐based analytical systems24
Deep chemometrics: Validation and transfer of a global deep near‐infrared fruit model to use it on a new portable instrument20
Improving Harris hawks optimization algorithm for hyperparameters estimation and feature selection in v‐support vector regression based on opposition‐based learning17
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 ambiguity17
Relevant and irrelevant predictors in PLS214
Interpretation of chemical data from glass analysis for forensic purposes14
A Liu estimator for the beta regression model and its application to chemical data14
Variable selection in support vector regression using angular search algorithm and variance inflation factor14
Multivariate curve resolution of multiway data using the multilinearity constraint13
Applications of mixture experiments for response surface methodology implementation in analytical methods development12
On the possible benefits of deep learning for spectral preprocessing12
Laser‐induced breakdown spectroscopy applied to the rapid identification of different types of polyethylene used for toy manufacturing12
Predicting pectin performance strength using near‐infrared spectroscopic data: A comparative evaluation of 1‐D convolutional neural network, partial least squares, and ridge regression modeling11
Predicting molecular activity on nuclear receptors by multitask neural networks11
Experimental design optimization and isotherm modeling for removal of copper(II) by calcium‐terephthalate MOF synthesized from recycled PET waste10
A robust functional partial least squares for scalar‐on‐multiple‐function regression10
A chemometrician's guide to transfer learning10
A general rule for uniqueness in self‐modeling curve resolution methods9
Analytic formulas of peak current in cyclic voltammogram: Machine learning as an alternative way?9
Graph‐based calibration transfer9
Sequential and orthogonalized PLS (SO‐PLS) regression for path analysis: Order of blocks and relations between effects9
A comparison between Box–Behnken design and artificial neural network: Modeling of removal of Phenol Red from water solutions by nanocobalt hydroxide9
Rapid quantification of constituents in tobacco by NIR fiber‐optic probe8
Investigating challenges with scattering and inner filter effects in front‐face fluorescence by PARAFAC8
P values and Ronald Fisher8
Contingency tables, confusion matrices, classifiers and quality of prediction8
A chemometric approach to compare Portuguese native hops with worldwide commercial varieties8
Laser‐induced breakdown spectroscopy and chemometric analysis of black toners for forensic applications8
Model selection challenges with application to multivariate calibration updating methods7
Artificial intelligence‐based multiobjective optimization of reverse osmosis desalination pretreatment using a hybrid ZnO‐immobilized/photo‐Fenton process7
Influence diagnostics in the inverse Gaussian ridge regression model: Applications in chemometrics7
A chemometrician's guide to transfer learning7
Chemometry‐assisted UV‐spectrophotmetric methods for the simultaneous determination of paritaprevir, ritonavir, and ombitasvir in their combined tablet dosage forms: A comparative study7
Mixture analysis using non‐negative elastic net for Raman spectroscopy7
IQR CUSUM charts: An efficient approach for monitoring variations in aquatic toxicity7
Envelopes: A new chapter in partial least squares regression7
Estimating the reliability of predictions in locally weighted partial least‐squares modeling7
Chemical identification of microfossils from the 1.88‐Ga Gunflint chert: Towards empirical biosignatures using laser ablation ionization mass spectrometer6
Performance of smoothly clipped absolute deviation as a variable selection method in the artificial neural network‐based QSAR studies6
Graphical introduction to principal components analysis6
Principal components analysis with several objects and variables6
Multisource information fusion strategies of mass spectrometry and Fourier transform infrared spectroscopy data for authenticating the age and parts of Vietnamese ginseng6
Simple and fast spectrophotometric method based on chemometrics for the measurement of multicomponent adsorption kinetics6
The canonical partial least squares approach to analysing multiway datasets—N‐CPLS6
Exploring local spatial features in hyperspectral images6
Heavy metal content prediction based on Random Forest and Sparrow Search Algorithm6
Near‐infrared multivariate model transfer for quantification of different hydrogen bonding species in aqueous systems6
Envelopes: A new chapter in partial least squares regression6
A comparative performance of machine learning algorithms on laser‐induced breakdown spectroscopy data of minerals5
Optimization total phenolic content and antioxidant activity of Saccocalyx satureioides extracts obtained by ultrasonic‐assisted extraction5
Divide et impera: How disentangling common and distinctive variability in multiset data analysis can aid industrial process troubleshooting and understanding5
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 ComDim5
Pattern recognition: An effective tool for quality assessment of herbal medicine based on chemical information5
An efficient and accurate numerical determination of the cluster resolution metric in two dimensions5
Liu regression after random forest for prediction and modeling in high dimension5
A pilot study on parallel factor analysis as a diagnostic tool for oral cancer diagnosis: A statistical modeling approach5
NanoMetrix: An app for chemometric analysis from near infrared spectra5
End‐to‐end analysis modeling of vibrational spectroscopy based on deep learning approach4
A data‐driven soft sensor based on weighted probabilistic slow feature analysis for nonlinear dynamic chemical processes4
Correction of overlapping peaks of Pb and As spectrum based on a chaotic particle swarm optimization–Gaussian mixture statistical model4
Sparse common and distinctive covariates regression4
Three‐way clustering around latent variables approach with constraints on the configurations to facilitate interpretation4
Chemosensory aerosol assessment of key attributes for tobacco products4
Dimensionality reduction of multielement glass evidence to calculate likelihood ratios4
Monte Carlo methods for estimating Mallows's Cp and AIC criteria for PLSR models. Illustration on agronomic spectroscopic NIR data4
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 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 spectrophotometer4
Traceability of soybeans produced in Argentina based on their trace element profiles4
Numerical introduction to principal components analysis4
Application of infrared microscopy and alternating least squares to the forensic analysis of automotive paint chips4
Classification of forensic hyperspectral paper data using hybrid spectral similarity algorithms4
A new concept based on ensemble strategy and derivative for the quantitative analysis of infrared data3
An algorithm for robust multiblock partial least squares predictive modelling3
Visualization of confusion matrices with network graphs3
Data point importance: Information ranking in multivariate data3
Detection of skin defects in loquats based on grayscale features combined with reflectance, absorbance, and Kubelka–Munk spectra3
Classification of urban soils for forensic purposes using supervised self‐organizing maps3
Decomposition of multi‐component fluorescence spectra by narrow peak method based on principal component analysis3
Diagnosing indirect relationships in multivariate calibration models3
Model selection techniques for sparse weight‐based principal component analysis3
Modelling of the adsorption of urea herbicides by tropical soils with an Adaptive‐Neural‐based Fuzzy Inference System3
Ensemble classification and regression techniques combined with portable near infrared spectroscopy for facile and rapid detection of water adulteration in bovine raw milk3
False discovery rates, power and related concepts3
Evaluation of multiple linear regression applied to impedimetric sensing3
Modeling and optimization of phycoremediation of heavy metals from simulated ash pond water through robust hybrid artificial intelligence approach3
Application of response surface methodology for optimization of ultrasound‐assisted solid‐liquid extraction of phenolic compounds from Cenostigma macrophyllum3
Generalized simultaneous component analysis of binary and quantitative data3
Support vector regression that takes into consideration the importance of explanatory variables3
Multivariate calibration: Identification of phenolic compounds in PROPOLIS using FT‐NIR3
Noise simulation in classification with the noisemodel R package: Applications analyzing the impact of errors with chemical data3
Determination of metal contents in aromatic herbs and spices from Algeria: Chemometric approach3
Model precision in partial least squares with discriminant analysis: A case study in document forgery through crossing lines3
Artificial neural network (ANN) modeling for simultaneous removal of a binary mixture of Pb(II) and Cu(II) by cobalt hydroxide nano‐flakes3
limpca: An R package for the linear modeling of high‐dimensional designed data based on ASCA/APCA family of methods3
Permutation tests for ASCA in multivariate longitudinal intervention studies3
Is core consistency a too conservative diagnostic?2
Ant colony optimization for variable selection in discriminant linear analysis2
Weighted multivariate curve resolution—Alternating least squares based on sample relevance2
A brief note on a new faster covariate's selection (fCovSel) algorithm2
A tutorial on the analysis of multifactorial designs from one or more data sources using AComDim2
Detection and discrimination of Carica papaya fungi through the analysis of volatile metabolites by gas chromatography and analysis of variance‐principal component analysis2
Automatic pretreatment and multiblock analysis of flavor release and sensory temporal data simultaneously collected in vivo2
Introduction to statistical, algorithmic and theoretical basis of principal components analysis2
Decomposition of overlapping peaks in X‐ray fluorescence using improved crow searching algorithm based on opposite learning2
Semi‐quantification of binary saline solutions by Raman spectroscopy: Implications for Europa2
Comparison of partial least squares‐discriminant analysis and soft independent modeling of class analogy methods for classification of Saccharomyces cerevisiae cells based on mid‐inf2
Application of chemometrics on Raman spectra from Mars: Recent advances and future perspectives2
Chemometrics in forensic science2
Raman spectroscopy and multivariate analysis for identification and classification of pharmaceutical pain reliever tablets2
Iterative re‐weighted covariates selection for robust feature selection modelling in the presence of outliers (irCovSel)2
Two‐stage approach for the inference of the source of high‐dimensional and complex chemical data in forensic science2
Performance enhancement‐based active learning sample selection method2
Correlation structure between agroclimatic big data and EVOO fatty acid profile determined by GC and NMR spectra2
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 neural2
A reliable algorithm for calculating stoichiometry parameters in the hard modeling of spectrophotometric titration data2
On the area of feasible solutions for rank‐deficient problems: I. Introduction of a generalized concept2
Automatic food and beverage authentication and adulteration detection by classification hybrid fusion2
Teaching chemometrics in short course format2
On a black hole effect in bilinear curve resolution based on least squares2
An end‐to‐end deep learning approach for Raman spectroscopy classification2
Authentication of edible oils using an infrared spectral library and digital sample sets: A feasibility study2
Polymorph identification in green Chinese architectural paints using Raman imaging and multivariate curve resolution2
Research progress on the application of hyperspectral imaging techniques in tea science2
Plasma spectroscopy + chemometrics: An ideal approach for the spectrochemical analysis of iron phosphate glass samples2
Evaluation of temperature compensation methods for a near‐infrared calibration to predict the viscosity of micellar liquids2
On properties of EFA plots2
Optimized extraction of Pb (II) and Co (II) with glycolamide mono and di‐ionic liquids using response surface methodology2
Alpha, beta, type 1 and 2 errors, Ergon Pearson and Jerzy Neyman2
Shift‐invariant tri‐linearity—A new model for resolving untargeted gas chromatography coupled mass spectrometry data2
Swiss knife covariates selection: A unified algorithm for covariates selection in single block, multiblock, multiway, multiway multiblock cases including multiple responses2
Variable selection by permutation applied in support vector regression models2
Efficiently handling high‐dimensional data from multifactorial designs with unequal group sizes using Rebalanced ASCA (RASCA)2
Advancements in multivariate analysis of variance1
Partial least squares discrimination applied to a few samples dataset: A case for predicting the presence of pesticide in lettuce1
Detection of talcum powder content in wheat flour by near infrared spectroscopy based on multilevel feature selection1
lrSVD: An efficient imputation algorithm for incomplete high‐throughput compositional data1
A tribute to Professor Ronei J. Poppi, a pioneer of multivariate calibration in South America and a prolific mentor of chemometricians in Brazil1
Application of ultramicrotomy and infrared imaging to the forensic examination of automotive paint1
Methodologies based on ASCA to elucidate the influence of a subprocess: Vinification as a case of study1
Determination of ingredients in packaged pharmaceutical tablets by energy dispersive X‐ray diffraction and maximum likelihood principal component analysis multivariate curve resolution‐alternating lea1
ASER: Adapted squared error relevance for rare cases prediction in imbalanced regression1
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 neural1
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ATR‐FTIR spectroscopy and chemometric complexity: unfolding the intra‐skeleton variability1
Dedicated to Edmund R. Malinowski. Secondary, model‐based examination of model‐free analysis results: Making the most of soft‐modelling outcomes1
A systematic study on the effect of different error structures on pseudo‐univariate and multivariate figures of merit1
Principal balances of compositional data for regression and classification using partial least squares1
Partial least median of squares regression1
Who is winning? A comparison of humans versus computers for calibration model building1
A Raman spectroscopy–compositional–structural investigation of lunar surface materials and analogues1
Monitoring of industrial processes using robust global–local preserving projection1
ResNet models for rapid identification of species and geographical origin of wild boletes from Yunnan, and MaxEnt model for delineation of potential distribution1
Varietal quality control in the nursery plant industry using computer vision and deep learning techniques1
Introduction to residuals and estimation by principal components analysis1
Benchtop NIR data standardization on handheld spectrometers to identify paracetamol tablets1
Fast quantification of diclofenac sodium content in commercially available tablets by transmission Raman spectroscopy with PLS1
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Application of principal component analysis‐multivariate adaptive regression splines for the determination of surface area in zeolites1
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 norms1
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Dual‐constrained and primal‐constrained principal component analysis1
Estrogens determination through disposable pipette extraction coupled to ultraviolet spectroscopy and nonlinear pseudo‐univariate calibration: Solving rank deficiency problems1
On partial least‐squares estimation in scalar‐on‐function regression models1
Ink source prediction and assessment based on direct analysis in real‐time mass spectrometry via the likelihood ratio1
Utilization of ultraviolet‐visible spectrophotometry in conjunction with wrapper method and correlated component regression for nitrite prediction outside the Beer–Lambert domain1
A dynamic sample augmentation Kriging metamodeling method for industrial residue hydrogenation process1
Sparse Multiple Factor Analysis, sparse STATIS, and sparse DiSTATIS with applications to sensory evaluation1
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Iterative re‐weighted multilinear partial least squares modelling for robust predictive modelling0
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Chemical identification of microfossils from the 1.88‐Ga Gunflint chert: Towards empirical biosignatures using laser ablation ionization mass spectrometer0
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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 models0
Roadmap for outlier detection in univariate linear calibration in analytical chemistry: Tutorial review0
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Combining computer vision and deep learning to classify varieties of Prunus dulcis for the nursery plant industry0
Introduction to Bayesian methods0
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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 chemistry0
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Teach Chemometrics in short course format0
Structured discriminative Gaussian graph learning for multimode process monitoring0
Method development for in situ study of marine vanadium peroxidase based on SERS and chemometrics0
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CATTELL'S parallel proportional profiles0
Detection and prediction of active ingredients in fingerprints of traditional Chinese medicine from a high‐dimensional perspective0
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Multivariate classification models0
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A novel two‐phase near‐infrared and midinfrared wavelength selection framework for sample classification0
Comparative study using design experiment to assess an anionic dye degradation in aqueous solution through the application of different advanced oxidation processes0
On using kernel integration by graphical LASSO to study partial correlations between heterogeneous data sets0
Data‐analysis method for material optimization by forecasting long‐term chemical stability0
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Just‐in‐time latent autoregressive residual generation for dynamic process monitoring0
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Principal component regression that minimizes the sum of the squares of the relative errors: Application in multivariate calibration models0
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Malt quality profile of barley predicted by near‐infrared spectroscopy using partial least squares, Bayesian regression, and artificial neural network models0
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The difference of model robustness assessment using cross‐validation and bootstrap methods0
Adaptive deep fusion neural network based soft sensor for industrial process0
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TRICAP 2018 Angel Fire Resort, New Mexico0
Empirical and statistical p values and Type 1 error rates: Putting it all together0
Affine combination‐based over‐sampling for imbalanced regression0
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Moore–Penrose generalized inverse mixture design applied in low‐density dispersive liquid–liquid microextraction0
Celebrating the editorship of Professor Paul Gemperline0
H‐type indices with applications in chemometrics II: h‐outlyingness index0
In honour of Edmund R. Malinowski0
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H‐type indices with applications in chemometrics I: h‐multiple similarity index0
Mid‐infrared spectroscopy study of aqueous solution of ethylene glycol using chemometrics analysis and two‐dimensional correlation spectroscopy0
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