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 2020-11-01 to 2024-11-01.)
ArticleCitations
A review on autoencoder based representation learning for fault detection and diagnosis in industrial processes76
Deep-AntiFP: Prediction of antifungal peptides using distanct multi-informative features incorporating with deep neural networks71
A tutorial on automatic hyperparameter tuning of deep spectral modelling for regression and classification tasks69
A synergistic use of chemometrics and deep learning improved the predictive performance of near-infrared spectroscopy models for dry matter prediction in mango fruit69
Comparison of zero replacement strategies for compositional data with large numbers of zeros66
A hybrid ensemble-filter wrapper feature selection approach for medical data classification62
A novel Covid-19 and pneumonia classification method based on F-transform57
Efficacy of Transfer Learning-based ResNet models in Chest X-ray image classification for detecting COVID-19 Pneumonia53
iAFPs-EnC-GA: Identifying antifungal peptides using sequential and evolutionary descriptors based multi-information fusion and ensemble learning approach52
A novel approach for water quality classification based on the integration of deep learning and feature extraction techniques47
Comparison of augmentation and pre-processing for deep learning and chemometric classification of infrared spectra46
Quantitative predictions from chemical read-across and their confidence measures43
Comparison of chemometrics and AOCS official methods for predicting the shelf life of edible oil43
Prediction of f-CaO content in cement clinker: A novel prediction method based on LightGBM and Bayesian optimization42
Partial least trimmed squares regression41
QSAR study of unsymmetrical aromatic disulfides as potent avian SARS-CoV main protease inhibitors using quantum chemical descriptors and statistical methods41
Realizing transfer learning for updating deep learning models of spectral data to be used in new scenarios41
Investigation of transfer learning for image classification and impact on training sample size41
Improving grasshopper optimization algorithm for hyperparameters estimation and feature selection in support vector regression40
Using hyperspectral imaging technology and machine learning algorithms for assessing internal quality parameters of apple fruits40
Quantum chemical descriptors in quantitative structure–activity relationship models and their applications39
StackACPred: Prediction of anticancer peptides by integrating optimized multiple feature descriptors with stacked ensemble approach38
ACP-2DCNN: Deep learning-based model for improving prediction of anticancer peptides using two-dimensional convolutional neural network36
Incorporating convolutional neural networks and sequence graph transform for identifying multilabel protein Lysine PTM sites35
Efficient tools for principal component analysis of complex data— a tutorial35
2-hydr_Ensemble: Lysine 2-hydroxyisobutyrylation identification with ensemble method35
Online detection of soluble solids content and maturity of tomatoes using Vis/NIR full transmittance spectra34
Feature selection based on a crow search algorithm for big data classification33
Non-destructive visible and short-wave near-infrared spectroscopic data estimation of various physicochemical properties of Fuji apple (Malus pumila) fruits at different maturation stages31
Detection and classification of lung cancer computed tomography images using a novel improved deep belief network with Gabor filters31
DeepMal: Accurate prediction of protein malonylation sites by deep neural networks29
Data fusion of laser induced breakdown spectroscopy (LIBS) and infrared spectroscopy (IR) coupled with random forest (RF) for the classification and discrimination of compound salvia miltiorrhiza29
Multi-classification deep CNN model for diagnosing COVID-19 using iterative neighborhood component analysis and iterative ReliefF feature selection techniques with X-ray images29
Prediction of Antiviral peptides using transform evolutionary & SHAP analysis based descriptors by incorporation with ensemble learning strategy28
A MATLAB toolbox for multivariate regression coupled with variable selection27
An automated deep learning pipeline based on advanced optimisations for leveraging spectral classification modelling26
Estimation of nitrogen content in cucumber plant (Cucumis sativus L.) leaves using hyperspectral imaging data with neural network and partial least squares regressions26
Chemometrics in food science and technology: A bibliometric study25
Near-infrared spectroscopy with chemometrics for identification and quantification of adulteration in high-quality stingless bee honey25
Machine-learning-based similarity meets traditional QSAR: “q-RASAR” for the enhancement of the external predictivity and detection of prediction confidence outliers in an hERG toxicity dataset24
Knowledge-based genetic algorithm for resolving the near-infrared spectrum and understanding the water structures in aqueous solution24
Parallel pre-processing through orthogonalization (PORTO) and its application to near-infrared spectroscopy23
Gene selection with Game Shapley Harris hawks optimizer for cancer classification23
Efficient lipophilicity prediction of molecules employing deep-learning models23
High-dimensional QSAR/QSPR classification modeling based on improving pigeon optimization algorithm23
On the eccentricity matrix of graphs and its applications to the boiling point of hydrocarbons23
RADIC:A tool for diagnosing COVID-19 from chest CT and X-ray scans using deep learning and quad-radiomics22
iEnhancer-RF: Identifying enhancers and their strength by enhanced feature representation using random forest22
Authentication of edible oils using Fourier transform infrared spectroscopy and pattern recognition methods21
Probabilistic machine learning based soft-sensors for product quality prediction in batch processes21
PLS for classification21
Correntropy long short term memory soft sensor for quality prediction in industrial polyethylene process20
Detection and severity identification of control valve stiction in industrial loops using integrated partially retrained CNN-PCA frameworks20
Optimization of ultrasound-assisted extraction of phenolic-saponin content from Carthamus caeruleus L. rhizome and predictive model based on support vector regression optimized by dragonfly algorithm19
Multimodal process monitoring based on variational Bayesian PCA and Kullback-Leibler divergence between mixture models19
MSroi: A pre-processing tool for mass spectrometry-based studies19
Modeling data-driven sensor with a novel deep echo state network19
Explainable predictive modeling for limited spectral data19
Adversarial nets for baseline correction in spectra processing19
Pep-CNN: An improved convolutional neural network for predicting therapeutic peptides18
Deep learning-based protocols to enhance infrared imaging systems18
Estimation of asphaltene adsorption on MgO nanoparticles using ensemble learning18
QSRR modelling for the investigation of gas chromatography retention indices of flavour and fragrance compounds on Carbowax 20 ​M glass capillary column with the index of ideality of correlation and t18
MVC1_GUI: A MATLAB graphical user interface for first-order multivariate calibration. An upgrade including artificial neural networks modelling18
Quantitative analysis of soybean protein content by terahertz spectroscopy and chemometrics18
Spider diagram and Analytical GREEnness metric approach for assessing the greenness of quantitative 1H-NMR determination of lamotrigine: Taguchi method based optimization18
Deep reinforced neural network model for cyto-spectroscopic analysis of epigenetic markers for automated oral cancer risk prediction18
A new hybrid feature selection based on Improved Equilibrium Optimization17
Cage of covariance in calibration modeling: Regressing multiple and strongly correlated response variables onto a low rank subspace of explanatory variables17
Adaptive design of experiments based on Gaussian mixture regression17
Classifying COVID-19 based on amino acids encoding with machine learning algorithms17
Discrimination and source correspondence of black gel inks using Raman spectroscopy and chemometric analysis with UMAP and PLS-DA17
DMLDA-LocLIFT: Identification of multi-label protein subcellular localization using DMLDA dimensionality reduction and LIFT classifier16
Anti-COVID-19 activity of some benzofused 1,2,3-triazolesulfonamide hybrids using in silico and in vitro analyses16
kDeepBind: Prediction of RNA-Proteins binding sites using convolution neural network and k-gram features16
Mixture robust semi-supervised probabilistic principal component regression with missing input data16
DBP-DeepCNN: Prediction of DNA-binding proteins using wavelet-based denoising and deep learning16
PLS regression algorithms in the presence of nonlinearity16
Adaptive LASSO logistic regression based on particle swarm optimization for Alzheimer's disease early diagnosis16
Pre-processing ensembles with response oriented sequential alternation calibration (PROSAC): A step towards ending the pre-processing search and optimization quest for near-infrared spectral modelling15
Spectroscopic fingerprinting and chemometrics for the discrimination of Italian Emmer landraces15
Detection of insect damaged rice grains using visible and near infrared hyperspectral imaging technique15
Semi-supervised deep learning framework for milk analysis using NIR spectrometers15
ATR-FTIR spectroscopy for the routine quality control of exosome isolations15
Prediction of antibacterial activity in ionic liquids through FTIR spectroscopy with selection of wavenumber by PLS14
Albatross R package to study PARAFAC components of DOM fluorescence from mixing zones of arctic shelf seas14
Probing impact of molecular structure on bulk modulus and impact sensitivity of energetic materials by machine learning methods14
Bayesian I-optimal designs for choice experiments with mixtures14
Quantitative analysis of soil cadmium content based on the fusion of XRF and Vis-NIR data14
Fabrication of a novel molecularly imprinted biosensor assisted by multi-way calibration for simultaneous determination of cholesterol and cholestanol in serum samples14
Naive Bayes classification model for isotopologue detection in LC-HRMS data14
PredAoDP: Accurate identification of antioxidant proteins by fusing different descriptors based on evolutionary information with support vector machine14
Comparing CalReg performance with other multivariate methods for estimating selected soil properties from Moroccan agricultural regions using NIR spectroscopy14
Visualization of statistically processed LC-MS-based metabolomics data for identifying significant features in a multiple-group comparison13
Correcting replicate variation in spectroscopic data by machine learning and model-based pre-processing13
Clustering-based hybrid feature selection approach for high dimensional microarray data13
Extension and significance testing of Variable Importance in Projection (VIP) indices in Partial Least Squares regression and Principal Components Analysis13
Improved prediction of soil properties with multi-target stacked generalisation on EDXRF spectra13
Feature selection and regularization of interpretable soft sensors using evolutionary multi-objective optimization design procedures13
Rock lithological instance classification by hyperspectral images using dimensionality reduction and deep learning13
The detonation heat prediction of nitrogen-containing compounds based on quantitative structure-activity relationship (QSAR) combined with random forest (RF)13
PA-PseU: An incremental passive-aggressive based method for identifying RNA pseudouridine sites via Chou’s 5-steps rule13
Efficient linear profile schemes for monitoring bivariate correlated processes with applications in the pharmaceutical industry12
Improving calibration of forensic glass comparisons by considering uncertainty in feature-based elemental data12
Chemometric-assisted cocrystallization: supervised pattern recognition for predicting the formation of new functional cocrystals12
Identification of Food Compounds as inhibitors of SARS-CoV-2 main protease using molecular docking and molecular dynamics simulations12
A novel, non-invasive, multi-purpose and comprehensive method to date inks in real handwritten documents based on the monitoring of the dye ageing processes12
Novel space projection interpolation based virtual sample generation for solving the small data problem in developing soft sensor12
Accelerating PARAFAC2 algorithms for non-negative complex tensor decomposition12
iDBP-PBMD: A machine learning model for detection of DNA-binding proteins by extending compression techniques into evolutionary profile12
Evaluation of a robust regression method (RoBoost-PLSR) to predict biochemical variables for agronomic applications: Case study of grape berry maturity monitoring12
The development of nano-QSPR models for viscosity of nanofluids using the index of ideality of correlation and the correlation intensity index11
Statistical analysis of randomized pseudo-first/second order kinetic models. Application to study the adsorption on cadmium ions onto tree fern11
Evaluation of the potential of near infrared hyperspectral imaging for monitoring the invasive brown marmorated stink bug11
A calibrant-free drift compensation method for gas sensor arrays11
Deep-PCL: A deep learning model for prediction of cancerlectins and non cancerlectins using optimized integrated features11
Dynamic Bayesian networks for temporal prediction of chemical radioisotope levels in nuclear power plant reactors11
Dehydration as a Tool to improve predictability of sugarcane juice carbohydrates using near-infrared spectroscopy based PLS models11
Skin lesion detection based on deep neural networks11
DeepnsSNPs: Accurate prediction of non-synonymous single-nucleotide polymorphisms by combining multi-scale convolutional neural network and residue environment information11
A generic workflow combining deep learning and chemometrics for processing close-range spectral images to detect drought stress in Arabidopsis thaliana to support digital phenotyping11
A convolution neural network-based computational model to identify the occurrence sites of various RNA modifications by fusing varied features11
Combining class-modelling and discriminant methods for improvement of products authentication11
Federated auto-encoder and XGBoost schemes for multi-omics cancer detection in distributed fog computing paradigm11
Deep neural networks in profiling of apple juice adulteration based on voltammetric signal of the iridium quadruple-disk electrode11
A robust semantic lung segmentation study for CNN-based COVID-19 diagnosis11
Application of artificial neural networks to the prediction of antifungal activity of imidazole derivatives against Candida albicans11
PyES – An open-source software for the computation of solution and precipitation equilibria11
GAN meets chemometrics: Segmenting spectral images with pixel2pixel image translation with conditional generative adversarial networks11
Self-validated ensemble models for design of experiments10
An uncertainty sampling strategy based model updating method for soluble solid content and firmness prediction of apples from different years10
A geometric deep learning model for display and prediction of potential drug-virus interactions against SARS-CoV-210
Evaluation of a novel computer dye recipe prediction method based on the PSO-LSSVM models and single reactive dye database10
A key review on graph data science: The power of graphs in scientific studies10
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 techniques10
An unsupervised gene selection method based on multivariate normalized mutual information of genes10
Robust probabilistic principal component regression with switching mixture Gaussian noise for soft sensing10
Quantitative NIR spectroscopy for determination of degree of polymerisation of historical paper10
Engagement of chemometrics and analytical electrochemistry for clinical purposes: A review10
Applying chemometric procedures for correlation the FTIR spectroscopy with the new thermometric evaluation of Total Acid Number and Total Basic Number in engine oils10
A note on neighborhood first Zagreb energy and its significance as a molecular descriptor10
Real-time discriminant analysis in the presence of label and measurement noise10
Prediction of asphaltene stability in crude oils using machine learning algorithms9
Bottom-up and top-down uncertainty quantification for measurements9
A recursive ensemble-based feature selection for multi-output models to discover patterns among the soil nutrients9
A new approach using the genetic algorithm for parameter estimation in multiple linear regression with long-tailed symmetric distributed error terms: An application to the Covid-19 data9
Discrimination of the pollution grade of metal elements in atmospherically deposited particulate matter via laser-induced breakdown spectroscopy combined with machine learning method9
Estimating the boundaries of the feasible profiles in the bilinear decomposition of multi-component data matrices9
Classification of cow diet based on milk Mid Infrared Spectra: A data analysis competition at the “International Workshop on Spectroscopy and Chemometrics 2022”9
A deep learning-based computational approach for discrimination of DNA N6-methyladenosine sites by fusing heterogeneous features9
Quality-related fault monitoring for multi-phase batch process based on multiway weighted elastic network9
Deep adversarial data augmentation for biomedical spectroscopy: Application to modelling Raman spectra of bone9
Automatic neural network hyperparameter optimization for extrapolation: Lessons learned from visible and near-infrared spectroscopy of mango fruit9
An upgrade of MVC2, a MATLAB graphical user interface for second-order multivariate calibration: Beyond trilinear models9
MaskDNA-PGD: An innovative deep learning model for detecting DNA methylation by integrating mask sequences and adversarial PGD training as a data augmentation method9
Mid infrared spectroscopy and milk quality traits: A data analysis competition at the “International Workshop on Spectroscopy and Chemometrics 2021”9
Peak deconvolution with significant noise suppression and stability using a facile numerical approach in Fourier space9
An intelligent approach based on hybrid of principal component analysis-fuzzy inference system-adaptive neuro-fuzzy inference system for the simultaneous spectrophotometric determination of sofosbuvir9
Incipient fault detection benefited from voting fusion strategy on analysis of process variation9
InterSSPP: Investigating patterns through interpretable deep neural networks for accurate splice signal prediction9
Getting to the core of PARAFAC2, a nonnegative approach9
Machine learning concepts and its applications for prediction of diseases based on drug behaviour: An extensive review9
MpsLDA-ProSVM: Predicting multi-label protein subcellular localization by wMLDAe dimensionality reduction and ProSVM classifier9
RKPCA-based approach for fault detection in large scale systems using variogram method9
Characterization of uncertainties and model generalizability for convolutional neural network predictions of uranium ore concentrate morphology9
GAMB-GNN: Graph Neural Networks learning from gene structure relations and Markov Blanket ranking for cancer classification in microarray data9
Comparative analysis of the existing methods for prediction of antifreeze proteins9
Just-in-time updating soft sensor model of endpoint carbon content and temperature in BOF steelmaking based on deep residual supervised autoencoder8
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
RoBoost-PLS2-R: An extension of RoBoost-PLSR method for multi-response8
Can NMR spectroscopy discriminate between NPS amphetamines and cathinones? An evaluation by in silico studies and chemometrics8
Optimal designs for Antoine Equation8
Dynamic Non-Gaussian hybrid serial modeling for industrial process monitoring8
Biofluid analysis and classification using IR and 2D-IR spectroscopy8
A recursively updated Map-Reduce based PCA for monitoring the time-varying fluorochemical engineering processes with big data8
Novel multivariate q-sigma rule focusing on process variation for incipient fault detection in dynamic processes8
Designing bulk metallic glasses materials with higher reduced glass transition temperature via machine learning8
A novel regression method: Partial least distance square regression methodology8
Hyperspectral polarization-compressed imaging and reconstruction with sparse basis optimized by particle swarm optimization8
Quantitative detection of azodicarbonamide in wheat flour by near-infrared spectroscopy based on two-step feature selection8
Prediction of sulfur content in diesel fuel using fluorescence spectroscopy and a hybrid ant colony - Tabu Search algorithm with polynomial bases expansion8
Structure features of peptide-type SARS-CoV main protease inhibitors: Quantitative structure activity relationship study8
Bayesian predictive optimization of multiple and profile response systems in the process industry: A review and extensions8
Smart spectrophotometric methods for enhancement spectral resolution and rapid simultaneous determination of dapoxetine and sildenafil in commercial tablets using fuzzy inference system and continuous8
Resolution enhancement of angular plasmonic biochemical sensors via optimizing centroid algorithm8
CT-GUI: A graphical user interface to perform calibration transfer for multivariate calibrations8
A hybrid deep convolutional neural network-based electronic nose for pollution detection purposes8
NMVI: A data-splitting based imputation technique for distinct types of missing data8
PARAFAC2 and local minima8
PLS and kernel SVM based hybrid classifier for discriminating FTIR spectrum data with limited sample size8
Qualitative and quantitative analysis of terahertz gas-phase spectroscopy using independent component analysis8
Alzheimer's disease prediction based on continuous feature representation using multi-omics data integration8
Ridge regression coupled with a new uninformative variable elimination algorithm as a new descriptor screening method: Application of data reduction in QSAR study of some sulfonated derivatives as c-M7
A novel triple templates molecularly imprinted biosensor assisted by second-order calibration methods based on generation of second-order hydrodynamic linear sweep voltammetric data for simultaneous b7
Application of improved Stacking ensemble learning in NIR spectral modeling of corn seed germination rate7
All sparse PCA models are wrong, but some are useful. Part II: Limitations and problems of deflation7
Chemometric approach towards optimization on the radiolytic removal of micropollutants: Equation based modelling with canonical and ridge analysis7
In silico prediction of fragrance retention grades for monomer flavors using QSPR models7
Avoiding misleading predictions in fluorescence-based soft sensors using autoencoders7
A conjunction of sn-2 fatty acids and overall fatty acid composition combined with chemometric techniques increase the effectiveness of lard detection in fish feed7
Simultaneous variable selection for the classification of near infrared spectra7
A combined classification modeling strategy for detection and identification of extra virgin olive oil adulteration using Raman spectroscopy7
The trilinear constraint adapted to solve data with strong patterns of outlying observations or missing values7
Pheomelanin subunit non-destructive quantification by Raman spectroscopy and multivariate curve resolution-alternating least squares (MCR-ALS)7
MFRAG: Multi-Fitness RankAggreg Genetic Algorithm for biomarker selection from microarray data7
Hierarchical method and hyperspectral images for classification of blood stains on colored and printed fabrics7
A diagnosis model of soybean leaf diseases based on improved residual neural network7
Application of iterative distance correlation and PLS for wavelength interval selection in near infrared spectroscopy7
End-point determination of the extraction processes for Stevia rebaudiana Bertoni leaves by near-infrared spectroscopy7
m7G-DLSTM: Intergrating directional Double-LSTM and fully connected network for RNA N7-methlguanosine sites prediction in human7
Improving the sensitivity of statistical process monitoring of manifolds embedded in high-dimensional spaces: The truncated-Q statistic7
Extended Gaussian mixture regression for forward and inverse analysis7
A short note on achieving similar performance to deep learning with practical chemometrics7
Machine learning-based q-RASAR approach for the in silico identification of novel multi-target inhibitors against Alzheimer's disease7
A deep learning method combined with an electronic nose for gas information identification of soybean from different origins6
Direct non-trilinear decomposition for analyzing high-dimensional data with imperfect trilinearity6
Effective prediction of drug – target interaction on HIV using deep graph neural networks6
A bidirectional dictionary LASSO regression method for online water quality detection in wastewater treatment plants6
Toward automated machine learning in vibrational spectroscopy: Use and settings of genetic algorithms for pre-processing and regression optimization6
Smart optimization with PPCR modeling in the presence of missing data, time delay and model-plant mismatch6
Soft sensing of calcination zone temperature of lime rotary kiln based on principal component analysis and stochastic configuration networks6
Improved understanding and prediction of pear fruit firmness with variation partitioning and sequential multi-block modelling6
Development of a non-targeted approach using three handheld spectrometers combined with ensemble classifiers for authentication of bovine milk6
Multi-target QSAR modeling for the identification of novel inhibitors against Alzheimer's disease6
Selecting relevant wavelength intervals for PLS calibration based on absorbance interquartile ranges6
Process abnormity identification by fuzzy logic rules and expert estimated thresholds derived certainty factor6
Discrimination of molecular subtypes of breast cancer with ATR-FTIR spectroscopy in blood plasma coupled with partial least square-artificial neural network discriminant analysis (PLS-ANNDA)6
Comparing data driven soft independent class analogy (DD-SIMCA) and one class partial least square (OC-PLS) to authenticate sacha inchi (Plukenetia volubilis L.) oil using portable NIR spectrometer6
Deep Tutti Frutti: Exploring CNN architectures for dry matter prediction in fruit from multi-fruit near-infrared spectra6
Simultaneous measurement of chemical oxygen demand and turbidity in water based on broad optical spectra using backpropagation neural network6
Integration of near-infrared spectroscopy and aquaphotomics for discrimination of cultured cancerous cells using phenol red6
Multimodal multisample spectroscopic imaging analysis of tumor tissues using multivariate curve resolution6
EasyCID: Make component identification easy in Raman spectroscopy6
A piecewise mirror extension local mean decomposition method for denoising of near-infrared spectra with uneven noise6
Analysis and control of the paper moisture content variability by using fuzzy and traditional individual control charts6
Intelligent and robust computational prediction model for DNA N4-methylcytosine sites via natural language processing6
Artificial neural network and multivariate calibration methods assisted UV spectrophotometric technique for the simultaneous determination of metformin and Pioglitazone in anti-diabetic tablet dosage 6
Quantitative analysis of heavy metals in soil by X-ray fluorescence with improved variable selection strategy and bayesian optimized support vector regression6
Multi-algorithm based machine learning and structural pattern studies for hERG ion channel blockers mediated cardiotoxicity prediction6
Estimating the covariance matrix of the coefficient estimator in multivariate partial least squares regression with chemical applications6
Bayesian global-local shrinkage methods for regularisation in the high dimension linear model6
Chemometrics web app part 1: Data handling6
Domain invariant covariate selection (Di-CovSel) for selecting generalized features across domains6
Transductive transfer broad learning for cross-domain information exploration and multigrade soft sensor application6
Nonlocal, local and global preserving stacked autoencoder based fault detection method for nonlinear process monitoring6
Comparison of a novel PLS1-DA, traditional PLS2-DA and assigned PLS1-DA for classification by molecular spectroscopy6
Improving Amphetamine-type Stimulants drug classification using chaotic-based time-varying binary whale optimization algorithm6
One step calibration of industrial hyperspectral cameras6
Supervised feature selection on gene expression microarray datasets using manifold learning6
An intelligent feature selection method using binary teaching-learning based optimization algorithm and ANN6
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