Journal of Chemometrics

Article	Citations
Machine learning in prediction of intrinsic aqueous solubility of drug‐like compounds: Generalization, complexity, or predictive ability?	34
On the possible benefits of deep learning for spectral preprocessing	21
Deep chemometrics: Validation and transfer of a global deep near‐infrared fruit model to use it on a new portable instrument	21
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	18
Contingency tables, confusion matrices, classifiers and quality of prediction	14
Experimental design optimization and isotherm modeling for removal of copper(II) by calcium‐terephthalate MOF synthesized from recycled PET waste	12
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	12
Predicting molecular activity on nuclear receptors by multitask neural networks	12
A robust functional partial least squares for scalar‐on‐multiple‐function regression	11
A chemometrician's guide to transfer learning	11
Ensemble classification and regression techniques combined with portable near infrared spectroscopy for facile and rapid detection of water adulteration in bovine raw milk	11
Heavy metal content prediction based on Random Forest and Sparrow Search Algorithm	10
Artificial intelligence‐based multiobjective optimization of reverse osmosis desalination pretreatment using a hybrid ZnO‐immobilized/photo‐Fenton process	10
Analytic formulas of peak current in cyclic voltammogram: Machine learning as an alternative way?	10
Estimating the reliability of predictions in locally weighted partial least‐squares modeling	10
Graph‐based calibration transfer	9
Chemical identification of microfossils from the 1.88‐Ga Gunflint chert: Towards empirical biosignatures using laser ablation ionization mass spectrometer	9
Laser‐induced breakdown spectroscopy and chemometric analysis of black toners for forensic applications	9
A chemometrician's guide to transfer learning	9
Chemometry‐assisted UV‐spectrophotmetric methods for the simultaneous determination of paritaprevir, ritonavir, and ombitasvir in their combined tablet dosage forms: A comparative study	8
IQR CUSUM charts: An efficient approach for monitoring variations in aquatic toxicity	7
Graphical introduction to principal components analysis	7
Liu regression after random forest for prediction and modeling in high dimension	7
Principal components analysis with several objects and variables	7
Numerical introduction to principal components analysis	7

Influence diagnostics in the inverse Gaussian ridge regression model: Applications in chemometrics	7
Multisource information fusion strategies of mass spectrometry and Fourier transform infrared spectroscopy data for authenticating the age and parts of Vietnamese ginseng	6
Optimization total phenolic content and antioxidant activity of Saccocalyx satureioides extracts obtained by ultrasonic‐assisted extraction	6
Performance of smoothly clipped absolute deviation as a variable selection method in the artificial neural network‐based QSAR studies	6
An efficient and accurate numerical determination of the cluster resolution metric in two dimensions	6
Permutation tests for ASCA in multivariate longitudinal intervention studies	6
The canonical partial least squares approach to analysing multiway datasets—N‐CPLS	6
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	5
A reliable algorithm for calculating stoichiometry parameters in the hard modeling of spectrophotometric titration data	5
A data‐driven soft sensor based on weighted probabilistic slow feature analysis for nonlinear dynamic chemical processes	5
An algorithm for robust multiblock partial least squares predictive modelling	5
Shift‐invariant tri‐linearity—A new model for resolving untargeted gas chromatography coupled mass spectrometry data	5
limpca: An R package for the linear modeling of high‐dimensional designed data based on ASCA/APCA family of methods	5
A comparative performance of machine learning algorithms on laser‐induced breakdown spectroscopy data of minerals	5
Noise simulation in classification with the noisemodel R package: Applications analyzing the impact of errors with chemical data	5
Data point importance: Information ranking in multivariate data	5
Modeling and optimization of phycoremediation of heavy metals from simulated ash pond water through robust hybrid artificial intelligence approach	5
Pattern recognition: An effective tool for quality assessment of herbal medicine based on chemical information	5
A pilot study on parallel factor analysis as a diagnostic tool for oral cancer diagnosis: A statistical modeling approach	5
Artificial neural network (ANN) modeling for simultaneous removal of a binary mixture of Pb(II) and Cu(II) by cobalt hydroxide nano‐flakes	4
Iterative re‐weighted covariates selection for robust feature selection modelling in the presence of outliers (irCovSel)	4
Monte Carlo methods for estimating Mallows's Cp and AIC criteria for PLSR models. Illustration on agronomic spectroscopic NIR data	4
Visualization of confusion matrices with network graphs	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
Methodology adjusting for least squares regression slope in the application of multiplicative scatter correction to near‐infrared spectra of forage feed samples	4
Authentication of edible oils using an infrared spectral library and digital sample sets: A feasibility study	4
Modelling of the adsorption of urea herbicides by tropical soils with an Adaptive‐Neural‐based Fuzzy Inference System	4
Classification of forensic hyperspectral paper data using hybrid spectral similarity algorithms	4
Detection of skin defects in loquats based on grayscale features combined with reflectance, absorbance, and Kubelka–Munk spectra	4
A new concept based on ensemble strategy and derivative for the quantitative analysis of infrared data	4
Support vector regression that takes into consideration the importance of explanatory variables	4
Generalized simultaneous component analysis of binary and quantitative data	4
Raman spectroscopy and multivariate analysis for identification and classification of pharmaceutical pain reliever tablets	3
Decomposition of multi‐component fluorescence spectra by narrow peak method based on principal component analysis	3
On the area of feasible solutions for rank‐deficient problems: I. Introduction of a generalized concept	3
Determination of metal contents in aromatic herbs and spices from Algeria: Chemometric approach	3
Teaching chemometrics in short course format	3
Automatic food and beverage authentication and adulteration detection by classification hybrid fusion	3
Is core consistency a too conservative diagnostic?	3
Partial least squares regression with multiple domains	3
Research progress on the application of hyperspectral imaging techniques in tea science	3
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	3
Automatic pretreatment and multiblock analysis of flavor release and sensory temporal data simultaneously collected in vivo	3
On a black hole effect in bilinear curve resolution based on least squares	3
Diagnosing indirect relationships in multivariate calibration models	3
Performance enhancement‐based active learning sample selection method	3
Modeling and optimization of malondialdehyde (MDA) absorbance behavior through response surface methodology (RSM) and artificial intelligence network (AIN): An endeavor to estimate lipid peroxidation	3
Partial least median of squares regression	3
On properties of EFA plots	3
ResNet models for rapid identification of species and geographical origin of wild boletes from Yunnan, and MaxEnt model for delineation of potential distribution	3

Classification of urban soils for forensic purposes using supervised self‐organizing maps	3
Swiss knife covariates selection: A unified algorithm for covariates selection in single block, multiblock, multiway, multiway multiblock cases including multiple responses	2
Methodologies based on ASCA to elucidate the influence of a subprocess: Vinification as a case of study	2
Variable selection by permutation applied in support vector regression models	2
Ink source prediction and assessment based on direct analysis in real‐time mass spectrometry via the likelihood ratio	2
ATR‐FTIR spectroscopy and chemometric complexity: unfolding the intra‐skeleton variability	2
Chromatographic method development for simultaneous determination of serotonin, melatonin, and L‐tryptophan: Mass transfer modeling, chromatographic separation factors, and method prediction by artifi	2
Plasma spectroscopy + chemometrics: An ideal approach for the spectrochemical analysis of iron phosphate glass samples	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
The difference of model robustness assessment using cross‐validation and bootstrap methods	2
Decomposition of overlapping peaks in X‐ray fluorescence using improved crow searching algorithm based on opposite learning	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
Determination of ingredients in packaged pharmaceutical tablets by energy dispersive X‐ray diffraction and maximum likelihood principal component analysis multivariate curve resolution‐alternating lea	2
Application of chemometrics on Raman spectra from Mars: Recent advances and future perspectives	2
Chemometrics in forensic science	2
A brief note on a new faster covariate's selection (fCovSel) algorithm	2
Polymorph identification in green Chinese architectural paints using Raman imaging and multivariate curve resolution	2
Optimized extraction of Pb (II) and Co (II) with glycolamide mono and di‐ionic liquids using response surface methodology	2
Application of ultramicrotomy and infrared imaging to the forensic examination of automotive paint	2
Semi‐quantification of binary saline solutions by Raman spectroscopy: Implications for Europa	2
Automatic hierarchical model builder	2
Varietal quality control in the nursery plant industry using computer vision and deep learning techniques	2
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Efficiently handling high‐dimensional data from multifactorial designs with unequal group sizes using Rebalanced ASCA (RASCA)	2
Selection of principal variables through a modified Gram–Schmidt process with and without supervision	2
Weighted multivariate curve resolution—Alternating least squares based on sample relevance	2
A tutorial on the analysis of multifactorial designs from one or more data sources using AComDim	2
An end‐to‐end deep learning approach for Raman spectroscopy classification	2
Introduction to statistical, algorithmic and theoretical basis of principal components analysis	2
Dual‐constrained and primal‐constrained principal component analysis	2
Introduction to residuals and estimation by principal components analysis	1
Developing multifruit global near‐infrared model to predict dry matter based on just‐in‐time modeling	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
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Classification of tablet formulations by desorption electrospray ionisation mass spectrometry and transmission Raman spectroscopy	1
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Can Angle Measures Be Useful in MCR Analyses?	1
A synthetic review of some recent extensions of ComDim	1
Dedicated to Edmund R. Malinowski. Secondary, model‐based examination of model‐free analysis results: Making the most of soft‐modelling outcomes	1
Application of time‐space neighborhood standardization technology to complex multi‐stage process fault detection	1
A systematic study on the effect of different error structures on pseudo‐univariate and multivariate figures of merit	1
Determination of active ingredients in alcohol‐based gel by spectroscopic techniques and chemometric analysis	1
Roadmap for outlier detection in univariate linear calibration in analytical chemistry: Tutorial review	1
Permutation Strategies for Inference in ANOVA‐Based Models for Nonorthogonal Designs Including Continuous Covariates	1
A comprehensive tutorial on Data‐Driven SIMCA: Theory and implementation in web	1
Partial least squares and silver nanoparticles in spectrophotometric prediction of total hardness of water	1
Benchtop NIR data standardization on handheld spectrometers to identify paracetamol tablets	1
Fast quantification of diclofenac sodium content in commercially available tablets by transmission Raman spectroscopy with PLS	1
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Optimization of ultrasonic‐assisted extraction and purification of flavonoids with biological activities from Ficus Pumila L.	1
A Raman spectroscopy–compositional–structural investigation of lunar surface materials and analogues	1
Principal balances of compositional data for regression and classification using partial least squares	1
Making sense of multiple distance matrices through common and distinct components	1
A novel two‐phase near‐infrared and midinfrared wavelength selection framework for sample classification	1
Detection of the storage time of light bruises in yellow peaches based on spectrum and texture features of hyperspectral image	1
Detection of talcum powder content in wheat flour by near infrared spectroscopy based on multilevel feature selection	1
Application of stable consistency wavelength in optimizing gasoline RON near‐infrared analysis model transfer	1
Who is winning? A comparison of humans versus computers for calibration model building	1
ATR‐FTIR Spectroscopy Preprocessing Technique Selection for Identification of Geographical Origins of Gastrodia elata Blume	1
Quantitative study on impact damage of honey peaches based on reflection, absorbance, and Kubelka‐Munk spectrum combined with color characteristics	1
Utilization of ultraviolet‐visible spectrophotometry in conjunction with wrapper method and correlated component regression for nitrite prediction outside the Beer–Lambert domain	1
A dynamic sample augmentation Kriging metamodeling method for industrial residue hydrogenation process	1
Adaptive deep fusion neural network based soft sensor for industrial process	1
Advancements in multivariate analysis of variance	1
Malt quality profile of barley predicted by near‐infrared spectroscopy using partial least squares, Bayesian regression, and artificial neural network models	1
On partial least‐squares estimation in scalar‐on‐function regression models	1
On the signal contribution function with respect to different norms	1
ASER: Adapted squared error relevance for rare cases prediction in imbalanced regression	1
Application of principal component analysis‐multivariate adaptive regression splines for the determination of surface area in zeolites	1
Optimizing air quality predictions: A discrete wavelet transform and long short‐term memory approach with wavelet‐type selection for hourly PM10 concentrations	1
lrSVD: An efficient imputation algorithm for incomplete high‐throughput compositional data	1
On the complementary nature of ANOVA simultaneous component analysis (ASCA+) and Tucker3 tensor decompositions on designed multi‐way datasets	1
A comprehensive tutorial on data‐driven SIMCA: Theory and implementation in web	1
A Simulation Study of the Effects of Additive, Multiplicative, Correlated, and Uncorrelated Errors on Principal Component Analysis	0
Analytical Figures of Merit in Univariate, Multivariate, and Multiway Calibration: What Have We Learned? What Do We Still Need to Learn?	0
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Past, Present and Future of Research in Analytical Figures of Merit	0
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Prediction of Flash Point of Materials Using Bayesian Kernel Machine Regression Based on Gaussian Processes With LASSO‐Like Spike‐and‐Slab Hyperprior	0
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Testing differences in predictive ability: A tutorial	0
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H‐type indices with applications in chemometrics II: h‐outlyingness index	0
On the Replicability of the Thermodynamic Modeling of Spectroscopic Titration Data in the Nickel(II) En System	0
Teach Chemometrics in short course format	0
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Alternative weighting schemes for fine‐tuned extended similarity indices	0
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Empirical and statistical p values and Type 1 error rates: Putting it all together	0
Distribution‐free predictive inference for partial least squares regression with applications to molecular descriptors datasets	0
In honour of Edmund R. Malinowski	0
TRICAP 2018 Angel Fire Resort, New Mexico	0
Multivariate classification models	0
Introduction to Bayesian methods	0
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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H‐type indices with applications in chemometrics I: h‐multiple similarity index	0
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A Non‐Linear Model for Multiple Alcohol Intakes and Optimal Designs Strategies	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
Industrial Process Fault Detection Based on IGA‐Combinatorial Model Decision Mechanism	0
On using kernel integration by graphical LASSO to study partial correlations between heterogeneous data sets	0
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A prediction model of nonclassical secreted protein based on deep learning	0
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Adjusted Pareto Scaling for Multivariate Calibration Models	0
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Nondestructive Identification of Wheat Seed Variety and Geographical Origin Using Near‐Infrared Hyperspectral Imagery and Deep Learning	0
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Minimum Spanning Tree‐Based Clustering for Chemical Evaluation of Commercial Nail Polish Samples Using Spectroanalytical Data	0
Comparative study using design experiment to assess an anionic dye degradation in aqueous solution through the application of different advanced oxidation processes	0
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Editorial	0
Toward more efficient and effective color quality control for the large‐scale offset printing process	0
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Chemometric Classification of Motor Oils Using 1H NMR Spectroscopy With Simultaneous Phase and Baseline Optimization	0
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Intelligent component detection of quaternary blended oil based on near infrared spectroscopy technology	0
Combining computer vision and deep learning to classify varieties of Prunus dulcis for the nursery plant industry	0
Iterative re‐weighted multilinear partial least squares modelling for robust predictive modelling	0
Generating realistic infrared spectra using artificial neural networks	0
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The MCR‐ALS Trilinearity Constraint for Data With Missing Values	0
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Determination of Tetracaine and Oxymetazoline in Drugs and Saliva via Potentiometric Sensor Arrays Based on Fluoropolymer/Polyaniline Composites	0
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Investigation of the Physiological and Post‐training Effects of Ecdysteroid Supplementation by Multivariate Analysis of the Human Serum Metabolome	0
Response surface experimental design for simultaneous chromatographic determination of two antiviral agents “Favipiravir and Remdesivir” in pharmaceuticals and spiked plasma samples	0
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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	0
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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	0
Mid‐infrared spectroscopy study of aqueous solution of ethylene glycol using chemometrics analysis and two‐dimensional correlation spectroscopy	0
Detection storage time of mangoes after mild bruise based on hyperspectral imaging combined with deep learning	0
Data‐analysis method for material optimization by forecasting long‐term chemical stability	0
Sparse Multiple Factor Analysis, sparse STATIS, and sparse DiSTATIS with applications to sensory evaluation	0
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Just‐in‐time latent autoregressive residual generation for dynamic process monitoring	0
Firefly Interval Selection Combined With Extreme Learning Machine for Spectral Quantification of Complex Samples	0
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Structured discriminative Gaussian graph learning for multimode process monitoring	0
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Detection and prediction of active ingredients in fingerprints of traditional Chinese medicine from a high‐dimensional perspective	0
Identifying putative key metabolites from fingerprinting metabolomics for the authentication of rice origin: A case study of Sengcu rice	0
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Detection the internal quality of watermelon seeds based on terahertz imaging technology combined with image smoothing and enhancement algorithm	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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