Chemometrics and Intelligent Laboratory Systems

Papers
(The median citation count of Chemometrics and Intelligent Laboratory Systems is 3. 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 2021-04-01 to 2025-04-01.)
ArticleCitations
Avoiding misleading predictions in fluorescence-based soft sensors using autoencoders126
Editorial Board82
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New structure-based models for the prediction of flash point and autoignition temperatures of alkyl esters75
Can we gain insight about the ductile behavior of materials by using polymer informatics?64
Risk of false conformity decisions in LAL gel-clot test due to false-negative results63
A short note on achieving similar performance to deep learning with practical chemometrics60
GAN meets chemometrics: Segmenting spectral images with pixel2pixel image translation with conditional generative adversarial networks57
Editorial Board55
Improved Kernel Entropy Composition Analysis method for transgenic cotton seeds recognition based on Terahertz Spectroscopy53
Inter-Relational Mahalanobis SAE with semi-supervised strategy for fault classification in chemical processes52
Smartphone-based colorimetric method for decentralized wastewater treatment monitoring by inexperienced users49
Two-stage iteratively reweighted smoothing splines for baseline correction49
Structural attributes driving λmax towards NIR region: A QSPR approach48
Editorial Board48
Fused LassoNet: Sequential feature selection for spectral data with neural networks46
GAINET: Enhancing drug–drug interaction predictions through graph neural networks and attention mechanisms44
A multi-output hybrid prediction model for key indicators of wastewater treatment processes43
Smart chemometrics spectrophotometry for rapid simultaneous quantitative determination of paracetamol, diphenhydramine, and phenylephrine in commercial tablet compared to high-performance liquid chrom38
RADIC:A tool for diagnosing COVID-19 from chest CT and X-ray scans using deep learning and quad-radiomics37
Dynamic Bayesian networks for temporal prediction of chemical radioisotope levels in nuclear power plant reactors35
Partial Least Squares - Diffusion Tensor Imaging (PLS-DTI): A novel approach for biomarker imaging in breast cancer34
Intelligent non-destructive measurement of coal moisture via microwave spectroscopy and chemometrics34
Selecting relevant wavelength intervals for PLS calibration based on absorbance interquartile ranges33
Evaluation of a novel computer dye recipe prediction method based on the PSO-LSSVM models and single reactive dye database33
Complexation of cress seed mucilage and β-lactoglobulin; optimization through response surface methodology and adaptive neuro-fuzzy inference system (ANFIS)32
Classification of cow diet based on milk Mid Infrared Spectra: A data analysis competition at the “International Workshop on Spectroscopy and Chemometrics 2022”31
Distribution-free prediction regions of multivariate response PLS models with applications to NIR datasets31
Layer-wise-residual-driven approach for soft sensing in composite dynamic system based on slow and fast time-varying latent variables31
Instance transfer partial least squares for semi-supervised adaptive soft sensor30
Homogeneity tests for functional data based on depth-depth plots with chemical applications30
Editorial Board29
Estimation of human bloodstains time since deposition using ATR-FTIR spectroscopy and chemometrics in simulated crime conditions29
Machine learning based modeling for estimation of drug solubility in supercritical fluid by adjusting important parameters26
Improved salp swarm optimization algorithm based on a robust search strategy and a novel local search algorithm for feature selection problems24
Development of a non-targeted approach using three handheld spectrometers combined with ensemble classifiers for authentication of bovine milk24
Editorial Board24
The detonation heat prediction of nitrogen-containing compounds based on quantitative structure-activity relationship (QSAR) combined with random forest (RF)24
Investigation of process history and underlying phenomena associated with the synthesis of plutonium oxides using Vector Quantizing Variational Autoencoder24
Identifying the antioxidant activity of tripeptides based on sequence information and machine learning23
Response oriented covariates selection (ROCS) for fast block order- and scale-independent variable selection in multi-block scenarios23
An alternative for the robust assessment of the repeatability and reproducibility of analytical measurements using bivariate dispersion23
Peak deconvolution with significant noise suppression and stability using a facile numerical approach in Fourier space22
Multi-classification deep CNN model for diagnosing COVID-19 using iterative neighborhood component analysis and iterative ReliefF feature selection techniques with X-ray images21
Deep reinforced neural network model for cyto-spectroscopic analysis of epigenetic markers for automated oral cancer risk prediction21
Mixture Gaussian process model with Gaussian mixture distribution for big data21
SelectWave: A graphical user interface for wavelength selection and spectral data analysis20
Quantitative predictions from chemical read-across and their confidence measures20
HEnsem_DTIs: A heterogeneous ensemble learning model for drug-target interactions prediction20
Solving the missing value problem in PCA by Orthogonalized-Alternating Least Squares (O-ALS)20
A novel non-integer order Savitzky–Golay derivative function of visible and near-infrared spectra for improving prediction accuracy of phosphorus in pig manure20
Evaluation of a robust regression method (RoBoost-PLSR) to predict biochemical variables for agronomic applications: Case study of grape berry maturity monitoring19
Estimation of feeding composition content based on novel variable sliding window method and layered data reconciliation with multiple modes19
A note on neighborhood first Zagreb energy and its significance as a molecular descriptor18
Geographic authentication of argentinian teas by combining one-class models and discriminant methods for modeling near infrared spectra18
An unsupervised gene selection method based on multivariate normalized mutual information of genes18
A tutorial on automatic hyperparameter tuning of deep spectral modelling for regression and classification tasks18
Clustering method for the construction of machine learning model with high predictive ability18
Application of Gaussian process regression and asymmetric least squares baseline algorithm on the determination of electrochemical sensor characteristics: A case study on SARS-CoV-2 glucometer17
The effective monitoring of eleven crucial parameters that describe the condition of cultivated Haplic Luvisol soils using fourier-transformed near-infrared spectroscopy17
Probing impact of molecular structure on bulk modulus and impact sensitivity of energetic materials by machine learning methods17
Quantitative NIR spectroscopy for determination of degree of polymerisation of historical paper16
Discrimination and source correspondence of black gel inks using Raman spectroscopy and chemometric analysis with UMAP and PLS-DA16
Robust probabilistic principal component regression with switching mixture Gaussian noise for soft sensing16
Efficacy of Transfer Learning-based ResNet models in Chest X-ray image classification for detecting COVID-19 Pneumonia16
Machine learning regression algorithms for generating chemical element maps from X-ray fluorescence data of paintings16
An effective statistical process control scheme for industrial environmental monitoring16
Majority scoring based PLS filter mixture for variable selection in spectroscopic data16
Validation of classification models in cancer studies using simulated spectral data – A “sandbox” concept16
Estimating the boundaries of the feasible profiles in the bilinear decomposition of multi-component data matrices16
Dimensionality reduction based multi-kernel framework for drug-target interaction prediction16
An adaptive strategy to improve the partial least squares model via minimum covariance determinant16
Authentication of soothing herbs by UV–vis spectroscopic and chromatographic data fusion strategy15
How noise affects the band boundaries in multivariate curve resolution15
Spectral pre-processing and non-linear calibration with convolutional kernel partial least-squares. Teaching new tricks to an old dog15
Novel space projection interpolation based virtual sample generation for solving the small data problem in developing soft sensor15
In silico prediction of fragrance retention grades for monomer flavors using QSPR models15
An intelligent biosensing procedure based on three-way calibrations and generation of second-order hydrodynamic square wave voltammetric data for detection of DNA damage and simultaneous biosensing of15
Calibration transfer by likelihood maximization: A standard-free approach capable of handling non-overlapping wavelength ranges15
Fast partial quantile regression15
Determination of microplastics by FTIR spectroscopy based on quaternion parallel feature fusion and support vector machine15
Capturing connectivity information from process flow diagrams by sequential-orthogonalized PLS to improve soft-sensor performance14
iEnhancer-RF: Identifying enhancers and their strength by enhanced feature representation using random forest14
RKPCA-based approach for fault detection in large scale systems using variogram method14
Development of a new approach for rapid identification and classification of uranium ore concentrate powders using textural and spectroscopy signatures14
Enhancing quantitative 1H NMR model generalizability on honey from different years through partial least squares subspace and optimal transport based unsupervised domain adaptation14
Lipid Quant 2.1: Open-source software for identification and quantification of lipids measured by lipid class separation QTOF high-resolution mass spectrometry methods14
Combining class-modelling and discriminant methods for improvement of products authentication14
Comparison of the efficacies of Huangqi-Danshen herbal pair compatibility with wild-simulated and transplanted Astragali Radix based on a novel metabolomics strategy14
γ-polyglutamic acid fermentation monitoring with ATR-FTIR spectroscopy based on a shallow convolutional neural network combined with data augmentation and attention module14
Correcting replicate variation in spectroscopic data by machine learning and model-based pre-processing14
Implication of phenol red in quantification of cultured cancerous cells using near-infrared spectroscopy and aquaphotomics14
Characterization of uncertainties and model generalizability for convolutional neural network predictions of uranium ore concentrate morphology13
ShinyMetID: An R shiny package for metabolite identification by mass spectral matching13
Engagement of computerized and electrochemical methods to develop a novel and intelligent electronic device for detection of heroin abuse13
Variable selection and inference strategies for multiple compositional regression13
Surface-enhanced Raman spectroscopy combined with chemometrics for quantitative analysis and carcinogenic risk estimation of polycyclic aromatic hydrocarbons in water with complex matrix13
Multivariate calibration strategies for the simultaneous quantification of aluminium and vanadium in Ti6Al4V alloys13
Applicability domain of a calibration model based on neural networks and infrared spectroscopy13
PARAFACM: A second-order calibration algorithm for handling data with missing values13
New resolution independent approach to noise estimation in Minimum Noise Fraction denoising of tissues measured with Infrared Imaging13
G-CovSel: Covariance oriented variable clustering13
Regression analysis with spatially-varying coefficients using generalized additive models (GAMs)12
Joint state and process inputs estimation for state-space models with Student’s t-distribution12
Estimation of soil organic carbon content using visible and near-infrared spectroscopy in the Red River Delta, Vietnam12
Defining multivariate raw material specifications via SMB-PLS12
Chemometric-assisted cocrystallization: supervised pattern recognition for predicting the formation of new functional cocrystals12
Quantitative analysis of heavy metals in soil by X-ray fluorescence with improved variable selection strategy and bayesian optimized support vector regression12
Deep denoising autoencoder-assisted continuous scoring of peak quality in high-resolution LC−MS data11
Intelligent and robust computational prediction model for DNA N4-methylcytosine sites via natural language processing11
Prediction of potential antitumor components in Ganoderma lucidum: A combined approach using machine learning and molecular docking11
I-divergence based statistical inference for heteroscedasticity and compounds of arsenic contamination in Chile11
Supervised feature selection on gene expression microarray datasets using manifold learning11
Correlation coefficient distribution and its application in the comparison of chemical data sets11
ATR-FTIR spectroscopy for the routine quality control of exosome isolations11
Probabilistic machine learning based soft-sensors for product quality prediction in batch processes11
Enhanced CO2 leak detection in soil: High-fidelity digital colorimetry with machine learning and ACES AP011
An evaluation strategy to select and discard sampling preprocessing methods for imbalanced datasets: A focus on classification models11
An advanced variable selection method based on information gain and Fisher criterion reselection iteration for multivariate calibration11
Quantum chemical descriptors in quantitative structure–activity relationship models and their applications11
Smart sampling and probing11
DOE-based multi-criteria optimization of starch/gly/CMC films’ composition and preparation procedure by casting deposition11
GATNM: Graph with Attention Neural Network Model for Mycobacterial Cell Wall Permeability of Drugs and Drug-like Compounds11
A hybrid ensemble-filter wrapper feature selection approach for medical data classification11
plug im ! software for comprehensive two-dimensional gas chromatography with vacuum ultraviolet detection – A tutorial10
Editorial Board10
A geometric deep learning model for display and prediction of potential drug-virus interactions against SARS-CoV-210
Editorial Board10
A temporal clustering method fusing deep convolutional autoencoders and dimensionality reduction methods and its application in air quality visualization10
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New breast cancer biomarkers from diffusion magnetic resonance imaging based on the Diffusion Tensor using multivariate curve resolution (MCR) models10
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Optimization of an analytical method based on SPME-Arrow and chemometrics for the characterization of the aroma profile of commercial bread10
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Identification and quantification of ciprofloxacin, enrofloxacin and difloxacin residues in milk using excitation-emission fluorescence and second-order standard addition methods10
Adaptive Artificial Neural Network in near infrared spectroscopy for standard-free calibration transfer10
Discrimination of the pollution grade of metal elements in atmospherically deposited particulate matter via laser-induced breakdown spectroscopy combined with machine learning method10
Maximum likelihood factor analysis for resolution of noisy smartphone based diffuse reflectance data from CdS pigments10
Enhancing standardization through score-augmented projection-based calibration transfer10
An approach based on virtual samples for gasoline discrimination using physicochemical properties or distillation curves10
Using hierarchical information-theoretic criteria to optimize subsampling of extensive datasets10
MFRAG: Multi-Fitness RankAggreg Genetic Algorithm for biomarker selection from microarray data9
A hybrid feature selection method for predicting lysine malonylation sites in proteins via machine learning9
A piecewise mirror extension local mean decomposition method for denoising of near-infrared spectra with uneven noise9
Editorial Board9
PLS and kernel SVM based hybrid classifier for discriminating FTIR spectrum data with limited sample size9
A long sequence NOx emission prediction model for rotary kilns based on transformer9
Mitigation of oil spills from synthetic seawater using human hair – Experimentation, modeling and optimization9
Comparing CalReg performance with other multivariate methods for estimating selected soil properties from Moroccan agricultural regions using NIR spectroscopy9
Editorial Board9
QualAnalysis, a new tool in environmental chemistry for a faster qualitative analysis9
Editorial Board9
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A multi-task learning approach for chemical process abnormity locations and fault classifications9
Editorial Board9
An analytical approach based on excitation-emission fluorescence spectroscopy and chemometrics for the screening of prostate cancer through urine analysis: A proof–of–concept study9
A simple and rapid spectrophotometric method coupled with intelligent approaches for the simultaneous determination of antiepileptic drugs in pharmaceutical formulations, biological, serological, and 9
Chemical information obtained from multicomponent spectra by means of Score-based Quantitative Principal Component Analysis9
Constructing 2-level foldover designs with minimal aliasing9
A latent space-based multivariate capability index: A new paradigm for raw material supplier selection in industry 4.09
Estimation and variable selection in joint mean and dispersion models applied to mixture experiments9
A knowledge-informed burst-sparsity learning (BSL) with non-uniform pattern-coupled prior for spectroscopic regression9
Investigation on the combined model of sensor drift compensation and open-set gas recognition based on electronic nose datasets8
Rock lithological instance classification by hyperspectral images using dimensionality reduction and deep learning8
Two-way and three-way resolutions of fluorescence excitation-emission dataset for the co-estimation of two pharmaceuticals in a binary mixture8
Simultaneous class-modelling in chemometrics: A generalization of Partial Least Squares class modelling for more than two classes by using error correcting output code matrices8
Mid infrared spectroscopy and milk quality traits: A data analysis competition at the “International Workshop on Spectroscopy and Chemometrics 2021”8
Improved understanding and prediction of pear fruit firmness with variation partitioning and sequential multi-block modelling8
Exploratory analysis of hyperspectral imaging data8
Model development using hybrid method for prediction of drug release from biomaterial matrix8
Comparisons of parametric and non-parametric methods for analyzing RT-PCR experiment data8
Integrative and sparse singular value decomposition method for biclustering analysis in multi-sources dataset8
Pollution parameters evaluation of wastewater collected at different treatment stages from wastewater treatment plant based on E-nose and E-tongue systems combined with chemometric techniques8
A novel bidirectional DiPLS based LSTM algorithm and its application in industrial process time series prediction8
Quantitative detection of azodicarbonamide in wheat flour by near-infrared spectroscopy based on two-step feature selection8
Multi-objective feature selection algorithm using Beluga Whale Optimization8
NMVI: A data-splitting based imputation technique for distinct types of missing data8
Logical analysis of sample pooling for qualitative analytical testing8
Chemometrics web app's part 2: Dimensionality reduction and exploratory analysis8
Extended Gaussian mixture regression for forward and inverse analysis8
Editorial Board8
Chemistry-informed machine learning: Using chemical property features to improve gas classification performance8
Spectra data calibration based on deep residual modeling of independent component regression8
Stacking ensemble learning algorithm based rapid inverse modelling of copper grade using imaging spectral data7
Improving the sensitivity of statistical process monitoring of manifolds embedded in high-dimensional spaces: The truncated-Q statistic7
A quasi-qualitative strategy for FT-NIR discriminant prediction: Case study on rapid detection of soil organic matter7
Estimation of nitrogen content in cucumber plant (Cucumis sativus L.) leaves using hyperspectral imaging data with neural network and partial least squares regressions7
A Bayesian inferential sensor for predicting the reactant concentration in an exothermic chemical process7
Optimal designs for a non-linear model for the pharmacokinetics of ethanol elimination in the human body7
EasyCID: Make component identification easy in Raman spectroscopy7
BO-densenet: A bilinear one-dimensional densenet network based on multi-scale feature fusion for wood NIR classification7
The scope of applicability of the selected class-modelling methods7
Rearrangement of incomplete multi-omics datasets combined with ComDim for evaluating replicate cross-platform variability and batch influence7
RadarTSR: A new algorithm for cellwise and rowwise outlier detection and missing data imputation7
MaskDNA-PGD: An innovative deep learning model for detecting DNA methylation by integrating mask sequences and adversarial PGD training as a data augmentation method7
Chemometrics and electrochemistry joined hands to develop a novel and intelligent electronic device for simultaneous determination of malathion and diazinon in fruit juices: A progress in multidiscipl7
COVID-19 diagnosis utilizing wavelet-based contrastive learning with chest CT images7
Likelihood ratio-based probabilistic classifier7
Modifying genetic algorithm by dynamic memory and solution reconstructing mechanism for selectivity control of chemical sensors7
BGA-YOLOX-s: Real-time fine-grained detection of silkworm cocoon defects with a ghost convolution module and a joint multiscale fusion attention mechanism7
Adversarial nets for baseline correction in spectra processing7
Online state and inputs identification for stochastic systems using recursive expectation-maximization algorithm7
Nonlocal, local and global preserving stacked autoencoder based fault detection method for nonlinear process monitoring7
Multimodal multisample spectroscopic imaging analysis of tumor tissues using multivariate curve resolution7
KF-PLS: Optimizing Kernel Partial Least-Squares (K-PLS) with Kernel Flows7
A combined volume correction and standard addition step to simplify environmental chemical analysis7
Improving Amphetamine-type Stimulants drug classification using chaotic-based time-varying binary whale optimization algorithm7
Multi-modal hybrid modeling strategy based on Gaussian Mixture Variational Autoencoder and spatial–temporal attention: Application to industrial process prediction7
SEBP_HNHC: Stacking Ensemble-based Bi-level Predictor for Human Non-Histone Crotonylation combining with iterative feature representation strategy7
Dynamic Non-Gaussian hybrid serial modeling for industrial process monitoring7
A new methodology to robustify an experimental design: Application to the Baranyi model7
Peak-aware guided filtering for spectrum signal denoising7
Simultaneous fault detection and isolation based on multi-task long short-term memory neural networks7
Robust bootstrapped Mandel's h and k statistics for outlier detection in interlaboratory studies7
A low-cost calibration method for the infrared sensor array for quantitative analysis of natural gas7
Incipient fault detection for dynamic processes with canonical variate residual statistics analysis7
Gaussian–Poisson Mixture Regression model for defects prediction in steelmaking6
Domain adaptation graph convolution network for quality inferring of batch processes6
An uncertainty sampling strategy based model updating method for soluble solid content and firmness prediction of apples from different years6
Spatio-temporal bidirectional redundancy removal for quality prediction of dynamic processes: A novel dynamic feature extraction strategy6
A novel regression method: Partial least distance square regression methodology6
Editorial Board6
User-independent nonlinear modeling using adjusted spline-interpolated knots (UNMASK) and indirect hard modeling for deriving compositions from spectra with background signals6
Noise effects on band boundaries in multivariate curve resolution of three-component systems6
Benchmarking multiblock methods with canonical factorization6
Soft sensing of calcination zone temperature of lime rotary kiln based on principal component analysis and stochastic configuration networks6
Variable time delay estimation in continuous industrial processes6
PyES – An open-source software for the computation of solution and precipitation equilibria6
MADGUI: Multi-Application Design Graphical User Interface for active learning assisted by Bayesian optimization6
Corrigendum to “Random projection ensemble conformal prediction for high-dimensional classification” [Chemometr. Intell. Lab. Syst. 253 (2024) 1–10, 105225]6
Extension and significance testing of Variable Importance in Projection (VIP) indices in Partial Least Squares regression and Principal Components Analysis6
Mid-infrared spectroscopy with an effective variable selection method based on MPA for glucose detection6
Fast characterization of in-plane fiber orientation at the surface of paper sheets through image analysis6
Analytical chemistry meets art: The transformative role of chemometrics in cultural heritage preservation6
Temperature correction of near-infrared spectra of raw milk6
Comparison of chemometrics strategies for the spectroscopic monitoring of active pharmaceutical ingredients in chemical reactions6
J-Score: A new joint parameter for PLSR model performance evaluation of spectroscopic data6
A new class of unit models with a quantile regression approach applied to contamination data6
Enhanced satellite image resolution with a residual network and correlation filter6
A multi-level fine-tuned deep learning based approach for binary classification of diabetic retinopathy6
Feature selection based on a crow search algorithm for big data classification6
Modeling in the observable or latent space? A comparison of dynamic latent variable based monitoring methods for sensor fault detection6
A new sub-class linear discriminant for miniature spectrometer based food analysis6
Editorial Board5
Looking for a hyper polyhedron within the multidimensional space of Design Space from the results of Designs of Experiments5
ONVAR: A simultaneous component analysis approach for disentangling outlying and non-outlying variables5
Lifting the limitations of Gaussian mixture regression through coupling with principal component analysis and deep autoencoding5
Cluster analysis of mixed data based on Feature Space Instance Cluster Closeness Metric5
Temperature modeling of wave rotor refrigeration process based on elastic net variable selection and deep belief network5
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