Journal of Chemometrics

Article	Citations
Preprocessing methods for near‐infrared spectrum calibration	62
Machine learning in prediction of intrinsic aqueous solubility of drug‐like compounds: Generalization, complexity, or predictive ability?	32
Deep chemometrics: Validation and transfer of a global deep near‐infrared fruit model to use it on a new portable instrument	21
Improving Harris hawks optimization algorithm for hyperparameters estimation and feature selection in v‐support vector regression based on opposition‐based learning	18
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
On the possible benefits of deep learning for spectral preprocessing	16
A Liu estimator for the beta regression model and its application to chemical data	15
Multivariate curve resolution of multiway data using the multilinearity constraint	14
Variable selection in support vector regression using angular search algorithm and variance inflation factor	14
Investigating challenges with scattering and inner filter effects in front‐face fluorescence by PARAFAC	13
Predicting molecular activity on nuclear receptors by multitask neural networks	12
Contingency tables, confusion matrices, classifiers and quality of prediction	12
Experimental design optimization and isotherm modeling for removal of copper(II) by calcium‐terephthalate MOF synthesized from recycled PET waste	12
Envelopes: A new chapter in partial least squares regression	11
A chemometrician's guide to transfer learning	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
Analytic formulas of peak current in cyclic voltammogram: Machine learning as an alternative way?	10
A robust functional partial least squares for scalar‐on‐multiple‐function regression	10
A comparison between Box–Behnken design and artificial neural network: Modeling of removal of Phenol Red from water solutions by nanocobalt hydroxide	10
Artificial intelligence‐based multiobjective optimization of reverse osmosis desalination pretreatment using a hybrid ZnO‐immobilized/photo‐Fenton process	9
Rapid quantification of constituents in tobacco by NIR fiber‐optic probe	9
Graph‐based calibration transfer	9
Heavy metal content prediction based on Random Forest and Sparrow Search Algorithm	9
Estimating the reliability of predictions in locally weighted partial least‐squares modeling	9
A chemometric approach to compare Portuguese native hops with worldwide commercial varieties	8

Mixture analysis using non‐negative elastic net for Raman spectroscopy	8
Chemometry‐assisted UV‐spectrophotmetric methods for the simultaneous determination of paritaprevir, ritonavir, and ombitasvir in their combined tablet dosage forms: A comparative study	8
A chemometrician's guide to transfer learning	8
Laser‐induced breakdown spectroscopy and chemometric analysis of black toners for forensic applications	8
Exploring local spatial features in hyperspectral images	7
Ensemble classification and regression techniques combined with portable near infrared spectroscopy for facile and rapid detection of water adulteration in bovine raw milk	7
IQR CUSUM charts: An efficient approach for monitoring variations in aquatic toxicity	7
Influence diagnostics in the inverse Gaussian ridge regression model: Applications in chemometrics	7
Graphical introduction to principal components analysis	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
The canonical partial least squares approach to analysing multiway datasets—N‐CPLS	6
Chemical identification of microfossils from the 1.88‐Ga Gunflint chert: Towards empirical biosignatures using laser ablation ionization mass spectrometer	6
Numerical introduction to principal components analysis	6
Principal components analysis with several objects and variables	6
Envelopes: A new chapter in partial least squares regression	5
End‐to‐end analysis modeling of vibrational spectroscopy based on deep learning approach	5
Liu regression after random forest for prediction and modeling in high dimension	5
limpca: An R package for the linear modeling of high‐dimensional designed data based on ASCA/APCA family of methods	5
Noise simulation in classification with the noisemodel R package: Applications analyzing the impact of errors with chemical data	5
NanoMetrix: An app for chemometric analysis from near infrared spectra	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
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
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
A pilot study on parallel factor analysis as a diagnostic tool for oral cancer diagnosis: A statistical modeling approach	5
Detection of skin defects in loquats based on grayscale features combined with reflectance, absorbance, and Kubelka–Munk spectra	4
Support vector regression that takes into consideration the importance of explanatory variables	4
Monte Carlo methods for estimating Mallows's Cp and AIC criteria for PLSR models. Illustration on agronomic spectroscopic NIR data	4
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
Modeling and optimization of phycoremediation of heavy metals from simulated ash pond water through robust hybrid artificial intelligence approach	4
Chemosensory aerosol assessment of key attributes for tobacco products	4
Model selection techniques for sparse weight‐based principal component analysis	4
Generalized simultaneous component analysis of binary and quantitative data	4
Shift‐invariant tri‐linearity—A new model for resolving untargeted gas chromatography coupled mass spectrometry data	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
Dimensionality reduction of multielement glass evidence to calculate likelihood ratios	4
Correction of overlapping peaks of Pb and As spectrum based on a chaotic particle swarm optimization–Gaussian mixture statistical model	4
Sparse common and distinctive covariates regression	4
Classification of forensic hyperspectral paper data using hybrid spectral similarity algorithms	4
Research progress on the application of hyperspectral imaging techniques in tea science	3
Visualization of confusion matrices with network graphs	3
Determination of metal contents in aromatic herbs and spices from Algeria: Chemometric approach	3
Application of response surface methodology for optimization of ultrasound‐assisted solid‐liquid extraction of phenolic compounds from Cenostigma macrophyllum	3
Diagnosing indirect relationships in multivariate calibration models	3
Multivariate calibration: Identification of phenolic compounds in PROPOLIS using FT‐NIR	3
Permutation tests for ASCA in multivariate longitudinal intervention studies	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
Partial least median of squares regression	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
Artificial neural network (ANN) modeling for simultaneous removal of a binary mixture of Pb(II) and Cu(II) by cobalt hydroxide nano‐flakes	3
A new concept based on ensemble strategy and derivative for the quantitative analysis of infrared data	3
Decomposition of multi‐component fluorescence spectra by narrow peak method based on principal component analysis	3
An algorithm for robust multiblock partial least squares predictive modelling	3
On the area of feasible solutions for rank‐deficient problems: I. Introduction of a generalized concept	3
Data point importance: Information ranking in multivariate data	3
Classification of urban soils for forensic purposes using supervised self‐organizing maps	3
Authentication of edible oils using an infrared spectral library and digital sample sets: A feasibility study	3
Raman spectroscopy and multivariate analysis for identification and classification of pharmaceutical pain reliever tablets	3
Modelling of the adsorption of urea herbicides by tropical soils with an Adaptive‐Neural‐based Fuzzy Inference System	3
Optimized extraction of Pb (II) and Co (II) with glycolamide mono and di‐ionic liquids using response surface methodology	2
On properties of EFA plots	2
Application of ultramicrotomy and infrared imaging to the forensic examination of automotive paint	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
Teaching chemometrics in short course format	2
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Application of chemometrics on Raman spectra from Mars: Recent advances and future perspectives	2
Chemometrics in forensic science	2
An end‐to‐end deep learning approach for Raman spectroscopy classification	2
Is core consistency a too conservative diagnostic?	2
Performance enhancement‐based active learning sample selection method	2
Partial least squares discrimination applied to a few samples dataset: A case for predicting the presence of pesticide in lettuce	2
Introduction to statistical, algorithmic and theoretical basis of principal components analysis	2
Methodologies based on ASCA to elucidate the influence of a subprocess: Vinification as a case of study	2
Semi‐quantification of binary saline solutions by Raman spectroscopy: Implications for Europa	2
Varietal quality control in the nursery plant industry using computer vision and deep learning techniques	2
Automatic pretreatment and multiblock analysis of flavor release and sensory temporal data simultaneously collected in vivo	2
Methodology adjusting for least squares regression slope in the application of multiplicative scatter correction to near‐infrared spectra of forage feed samples	2
On a black hole effect in bilinear curve resolution based on least squares	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
ATR‐FTIR spectroscopy and chemometric complexity: unfolding the intra‐skeleton variability	2
Plasma spectroscopy + chemometrics: An ideal approach for the spectrochemical analysis of iron phosphate glass samples	2
Evaluation of temperature compensation methods for a near‐infrared calibration to predict the viscosity of micellar liquids	2
Dual‐constrained and primal‐constrained principal component analysis	2
Swiss knife covariates selection: A unified algorithm for covariates selection in single block, multiblock, multiway, multiway multiblock cases including multiple responses	2
Automatic food and beverage authentication and adulteration detection by classification hybrid fusion	2
Decomposition of overlapping peaks in X‐ray fluorescence using improved crow searching algorithm based on opposite learning	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
Ant colony optimization for variable selection in discriminant linear analysis	2
Weighted multivariate curve resolution—Alternating least squares based on sample relevance	2
A brief note on a new faster covariate's selection (fCovSel) algorithm	2
A tutorial on the analysis of multifactorial designs from one or more data sources using AComDim	2
A synthetic review of some recent extensions of ComDim	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
Ink source prediction and assessment based on direct analysis in real‐time mass spectrometry via the likelihood ratio	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
Partial least squares and silver nanoparticles in spectrophotometric prediction of total hardness of water	1
Advancements in multivariate analysis of variance	1
Partial least squares regression with multiple domains	1
On the signal contribution function with respect to different norms	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
Making sense of multiple distance matrices through common and distinct components	1
Sample selection method using near‐infrared spectral information entropy as similarity criterion for constructing and updating peach firmness and soluble solids content prediction 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
Monitoring of industrial processes using robust global–local preserving projection	1
Determination of active ingredients in alcohol‐based gel by spectroscopic techniques and chemometric analysis	1
Who is winning? A comparison of humans versus computers for calibration model building	1
Introduction to residuals and estimation by principal components analysis	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
Classification of tablet formulations by desorption electrospray ionisation mass spectrometry and transmission Raman spectroscopy	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
Application of principal component analysis‐multivariate adaptive regression splines for the determination of surface area in zeolites	1
Detection of talcum powder content in wheat flour by near infrared spectroscopy based on multilevel feature selection	1
Estrogens determination through disposable pipette extraction coupled to ultraviolet spectroscopy and nonlinear pseudo‐univariate calibration: Solving rank deficiency problems	1
A novel two‐phase near‐infrared and midinfrared wavelength selection framework for sample classification	1
On partial least‐squares estimation in scalar‐on‐function regression models	1
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Application of stable consistency wavelength in optimizing gasoline RON near‐infrared analysis model transfer	1
lrSVD: An efficient imputation algorithm for incomplete high‐throughput compositional data	1
ASER: Adapted squared error relevance for rare cases prediction in imbalanced regression	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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Optimization of ultrasonic‐assisted extraction and purification of flavonoids with biological activities from Ficus Pumila L.	1
Principal balances of compositional data for regression and classification using partial least squares	1
A systematic study on the effect of different error structures on pseudo‐univariate and multivariate figures of merit	1
Automatic hierarchical model builder	1
Dedicated to Edmund R. Malinowski. Secondary, model‐based examination of model‐free analysis results: Making the most of soft‐modelling outcomes	1
A Raman spectroscopy–compositional–structural investigation of lunar surface materials and analogues	1
Roadmap for outlier detection in univariate linear calibration in analytical chemistry: Tutorial review	1
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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
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Identifying putative key metabolites from fingerprinting metabolomics for the authentication of rice origin: A case study of Sengcu rice	0
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Empirical and statistical p values and Type 1 error rates: Putting it all together	0
Intelligent component detection of quaternary blended oil based on near infrared spectroscopy technology	0
Multivariate classification models	0
Iterative re‐weighted multilinear partial least squares modelling for robust predictive modelling	0
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H‐type indices with applications in chemometrics I: h‐multiple similarity index	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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A prediction model of nonclassical secreted protein based on deep learning	0
Principal component regression that minimizes the sum of the squares of the relative errors: Application in multivariate calibration models	0
Combining computer vision and deep learning to classify varieties of Prunus dulcis for the nursery plant industry	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
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Minimum Spanning Tree‐Based Clustering for Chemical Evaluation of Commercial Nail Polish Samples Using Spectroanalytical Data	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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Method development for in situ study of marine vanadium peroxidase based on SERS and chemometrics	0
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Distribution‐free predictive inference for partial least squares regression with applications to molecular descriptors datasets	0
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Data‐analysis method for material optimization by forecasting long‐term chemical stability	0
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The difference of model robustness assessment using cross‐validation and bootstrap methods	0
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Generating realistic infrared spectra using artificial neural networks	0
Structured discriminative Gaussian graph learning for multimode process monitoring	0
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Introduction to Bayesian methods	0
Testing differences in predictive ability: A tutorial	0
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Detection storage time of mangoes after mild bruise based on hyperspectral imaging combined with deep learning	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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Teach Chemometrics in short course format	0
Just‐in‐time latent autoregressive residual generation for dynamic 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
Convolutional neural network for preprocessing‐free bacterial Spectra identification	0
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TRICAP 2018 Angel Fire Resort, New Mexico	0
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H‐type indices with applications in chemometrics II: h‐outlyingness index	0
Affine combination‐based over‐sampling for imbalanced regression	0
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On using kernel integration by graphical LASSO to study partial correlations between heterogeneous data sets	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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In honour of Edmund R. Malinowski	0
Response surface experimental design for simultaneous chromatographic determination of two antiviral agents “Favipiravir and Remdesivir” in pharmaceuticals and spiked plasma samples	0
Toward more efficient and effective color quality control for the large‐scale offset printing process	0
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