Chemometrics and Intelligent Laboratory Systems

Article	Citations
An automated Residual Exemplar Local Binary Pattern and iterative ReliefF based COVID-19 detection method using chest X-ray image	129
Artificial intelligence-based single and hybrid models for prediction of water quality in rivers: A review	125
Prediction of nanofluids viscosity using random forest (RF) approach	80
Sequential preprocessing through ORThogonalization (SPORT) and its application to near infrared spectroscopy	66
iHBP-DeepPSSM: Identifying hormone binding proteins using PsePSSM based evolutionary features and deep learning approach	66
A synergistic use of chemometrics and deep learning improved the predictive performance of near-infrared spectroscopy models for dry matter prediction in mango fruit	62
Soft sensor model for dynamic processes based on multichannel convolutional neural network	61
Deep-AntiFP: Prediction of antifungal peptides using distanct multi-informative features incorporating with deep neural networks	59
Modeling pseudo-second-order kinetics of orange peel-paracetamol adsorption process using artificial neural network	58
A tutorial on automatic hyperparameter tuning of deep spectral modelling for regression and classification tasks	53
Novel soft sensor development using echo state network integrated with singular value decomposition: Application to complex chemical processes	53
A novel Covid-19 and pneumonia classification method based on F-transform	52
A deep learning based regression method on hyperspectral data for rapid prediction of cadmium residue in lettuce leaves	51
Comparison of zero replacement strategies for compositional data with large numbers of zeros	50
A hybrid ensemble-filter wrapper feature selection approach for medical data classification	49
CORAL: QSAR models of CB1 cannabinoid receptor inhibitors based on local and global SMILES attributes with the index of ideality of correlation and the correlation contradiction index	46
A review on autoencoder based representation learning for fault detection and diagnosis in industrial processes	44
Noise reduction in the spectral domain of hyperspectral images using denoising autoencoder methods	41
QSAR study of unsymmetrical aromatic disulfides as potent avian SARS-CoV main protease inhibitors using quantum chemical descriptors and statistical methods	39
iAFPs-EnC-GA: Identifying antifungal peptides using sequential and evolutionary descriptors based multi-information fusion and ensemble learning approach	39
Investigating the need for preprocessing of near-infrared spectroscopic data as a function of sample size	38
Realizing transfer learning for updating deep learning models of spectral data to be used in new scenarios	38
New reduced kernel PCA for fault detection and diagnosis in cement rotary kiln	38
DNNAce: Prediction of prokaryote lysine acetylation sites through deep neural networks with multi-information fusion	38
PLS-DA – A MATLAB GUI tool for hard and soft approaches to partial least squares discriminant analysis	37

Efficacy of Transfer Learning-based ResNet models in Chest X-ray image classification for detecting COVID-19 Pneumonia	37
MBA-GUI: A chemometric graphical user interface for multi-block data visualisation, regression, classification, variable selection and automated pre-processing	36
Comparison of augmentation and pre-processing for deep learning and chemometric classification of infrared spectra	35
Incorporating convolutional neural networks and sequence graph transform for identifying multilabel protein Lysine PTM sites	35
Improving grasshopper optimization algorithm for hyperparameters estimation and feature selection in support vector regression	35
Comparison of chemometrics and AOCS official methods for predicting the shelf life of edible oil	34
2-hydr_Ensemble: Lysine 2-hydroxyisobutyrylation identification with ensemble method	34
Feature selection based on chaotic binary black hole algorithm for data classification	33
Investigation of transfer learning for image classification and impact on training sample size	33
Partial least trimmed squares regression	33
A novel approach for water quality classification based on the integration of deep learning and feature extraction techniques	32
Quantitative predictions from chemical read-across and their confidence measures	32
Prediction of f-CaO content in cement clinker: A novel prediction method based on LightGBM and Bayesian optimization	32
Quantum chemical descriptors in quantitative structure–activity relationship models and their applications	31
Domain adaptive partial least squares regression	30
Optimization and comparison of models for prediction of soluble solids content in apple by online Vis/NIR transmission coupled with diameter correction method	28
Development of semi-supervised multiple-output soft-sensors with Co-training and tri-training MPLS and MRVM	28
Feature selection based on a crow search algorithm for big data classification	28
Bioengineering for multiple PAHs degradation for contaminated sediments: Response surface methodology (RSM) and artificial neural network (ANN)	28
Data preprocessing for multiblock modelling – A systematization with new methods	28
DeepMal: Accurate prediction of protein malonylation sites by deep neural networks	27
Efficient tools for principal component analysis of complex data— a tutorial	26
Non-destructive visible and short-wave near-infrared spectroscopic data estimation of various physicochemical properties of Fuji apple (Malus pumila) fruits at different maturation stages	26
Online detection of soluble solids content and maturity of tomatoes using Vis/NIR full transmittance spectra	26
StackACPred: Prediction of anticancer peptides by integrating optimized multiple feature descriptors with stacked ensemble approach	26
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 miltiorrhiza	25
ACP-2DCNN: Deep learning-based model for improving prediction of anticancer peptides using two-dimensional convolutional neural network	25
Simulation for response surface in the HPLC optimization method development using artificial intelligence models: A data-driven approach	25
Using hyperspectral imaging technology and machine learning algorithms for assessing internal quality parameters of apple fruits	25
Improving discrimination of Raman spectra by optimising preprocessing strategies on the basis of the ability to refine the relationship between variance components	24
Alternative particle compensation techniques for online water quality monitoring using UV–Vis spectrophotometer	24
BP neural network modeling with sensitivity analysis on monotonicity based Spearman coefficient	23
Knowledge-based genetic algorithm for resolving the near-infrared spectrum and understanding the water structures in aqueous solution	23
A novel strategy for prediction of human plasma protein binding using machine learning techniques	23
A MATLAB toolbox for multivariate regression coupled with variable selection	22
Estimation of nitrogen content in cucumber plant (Cucumis sativus L.) leaves using hyperspectral imaging data with neural network and partial least squares regressions	22
Feature selection and classification for gene expression data using novel correlation based overlapping score method via Chou’s 5-steps rule	21
iEnhancer-RF: Identifying enhancers and their strength by enhanced feature representation using random forest	21
Parallel pre-processing through orthogonalization (PORTO) and its application to near-infrared spectroscopy	21
Classification of honey applying high performance liquid chromatography, near-infrared spectroscopy and chemometrics	21
An automated deep learning pipeline based on advanced optimisations for leveraging spectral classification modelling	21
High-dimensional QSAR/QSPR classification modeling based on improving pigeon optimization algorithm	20
Multi-classification deep CNN model for diagnosing COVID-19 using iterative neighborhood component analysis and iterative ReliefF feature selection techniques with X-ray images	20
Chemometrics in food science and technology: A bibliometric study	20
On the eccentricity matrix of graphs and its applications to the boiling point of hydrocarbons	20
Modeling data-driven sensor with a novel deep echo state network	19
Prediction of Antiviral peptides using transform evolutionary & SHAP analysis based descriptors by incorporation with ensemble learning strategy	19
MSroi: A pre-processing tool for mass spectrometry-based studies	19
LSSVM-based color prediction for cotton fabrics with reactive pad-dry-pad-steam dyeing	18
Modeling and optimization of lead and cobalt biosorption from water with Rafsanjan pistachio shell, using experiment based models of ANN and GP, and the grey wolf optimizer	18

Three-way PARAFAC decomposition of chromatographic data for the unequivocal identification and quantification of compounds in a regulatory framework	18
Prediction of piRNAs and their function based on discriminative intelligent model using hybrid features into Chou’s PseKNC	18
PLS for classification	18
Honey exposed to laser-induced breakdown spectroscopy for chaos-based botanical classification and fraud assessment	18
Cage of covariance in calibration modeling: Regressing multiple and strongly correlated response variables onto a low rank subspace of explanatory variables	17
Detection and severity identification of control valve stiction in industrial loops using integrated partially retrained CNN-PCA frameworks	17
Stacked locality preserving autoencoder for feature extraction and its application for industrial process data modeling	17
Estimation of asphaltene adsorption on MgO nanoparticles using ensemble learning	17
ATR-MIR spectroscopy to predict commercial milk major components: A comparison between a handheld and a benchtop instrument	17
Efficient lipophilicity prediction of molecules employing deep-learning models	17
Detection and classification of lung cancer computed tomography images using a novel improved deep belief network with Gabor filters	17
i6mA-DNC: Prediction of DNA N6-Methyladenosine sites in rice genome based on dinucleotide representation using deep learning	17
Near-infrared spectroscopy with chemometrics for identification and quantification of adulteration in high-quality stingless bee honey	16
Gene selection with Game Shapley Harris hawks optimizer for cancer classification	16
Multimodal process monitoring based on variational Bayesian PCA and Kullback-Leibler divergence between mixture models	16
Various aspects of retention index usage for GC-MS library search: A statistical investigation using a diverse data set	16
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 dataset	16
Authentication of edible oils using Fourier transform infrared spectroscopy and pattern recognition methods	16
Deep reinforced neural network model for cyto-spectroscopic analysis of epigenetic markers for automated oral cancer risk prediction	16
Inverse sum indeg status index of graphs and its applications to octane isomers and benzenoid hydrocarbons	16
Anti-COVID-19 activity of some benzofused 1,2,3-triazolesulfonamide hybrids using in silico and in vitro analyses	16
Adversarial nets for baseline correction in spectra processing	16
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 t	15
Comparison of PLSR, MCR-ALS and Kernel-PLSR for the quantification of allergenic fragrance compounds in complex cosmetic products based on nonlinear 2D GC-IMS data	15
Key performance index estimation based on ensemble locally weighted partial least squares and its application on industrial nonlinear processes	15
DMLDA-LocLIFT: Identification of multi-label protein subcellular localization using DMLDA dimensionality reduction and LIFT classifier	15
Classifying COVID-19 based on amino acids encoding with machine learning algorithms	15
kDeepBind: Prediction of RNA-Proteins binding sites using convolution neural network and k-gram features	15
MVC1_GUI: A MATLAB graphical user interface for first-order multivariate calibration. An upgrade including artificial neural networks modelling	15
Comparison of the performance of multiclass classifiers in chemical data: Addressing the problem of overfitting with the permutation test	15
Spider diagram and Analytical GREEnness metric approach for assessing the greenness of quantitative 1H-NMR determination of lamotrigine: Taguchi method based optimization	15
Adaptive design of experiments based on Gaussian mixture regression	15
Discrimination and source correspondence of black gel inks using Raman spectroscopy and chemometric analysis with UMAP and PLS-DA	15
Sparse Bayesian learning approach for baseline correction	14
Mixture robust semi-supervised probabilistic principal component regression with missing input data	14
Monitoring wine fermentation deviations using an ATR-MIR spectrometer and MSPC charts	14
Probabilistic machine learning based soft-sensors for product quality prediction in batch processes	14
Parametric optimization and MCR-ALS kinetic modeling of electro oxidation process for the treatment of textile wastewater	14
Online tuning of predictor weights for relevant data selection in just-in-time-learning	14
RADIC:A tool for diagnosing COVID-19 from chest CT and X-ray scans using deep learning and quad-radiomics	14
Quantitative analysis of soybean protein content by terahertz spectroscopy and chemometrics	14
Correntropy long short term memory soft sensor for quality prediction in industrial polyethylene process	14
Deep learning-based protocols to enhance infrared imaging systems	14
Chemometrics characterization of The Llobregat river dissolved organic matter	13
Comparing CalReg performance with other multivariate methods for estimating selected soil properties from Moroccan agricultural regions using NIR spectroscopy	13
Spectroscopic fingerprinting and chemometrics for the discrimination of Italian Emmer landraces	13
PA-PseU: An incremental passive-aggressive based method for identifying RNA pseudouridine sites via Chou’s 5-steps rule	13
Probing impact of molecular structure on bulk modulus and impact sensitivity of energetic materials by machine learning methods	13
Ozone concentrations prediction in Lanzhou, China, using chaotic artificial neural network	13
Using Differential Evolution to design optimal experiments	13
Prediction of antibacterial activity in ionic liquids through FTIR spectroscopy with selection of wavenumber by PLS	12
A novel, non-invasive, multi-purpose and comprehensive method to date inks in real handwritten documents based on the monitoring of the dye ageing processes	12
Improved prediction of soil properties with multi-target stacked generalisation on EDXRF spectra	12
Quality by Design: Comparison of Design Space construction methods in the case of Design of Experiments	12
Pep-CNN: An improved convolutional neural network for predicting therapeutic peptides	12
Explainable predictive modeling for limited spectral data	12
A “big-data” algorithm for KNN-PLS	12
Rayleigh scattering correction for fluorescence spectroscopy analysis	12
A new hybrid feature selection based on Improved Equilibrium Optimization	12
A molecular generative model of ADAM10 inhibitors by using GRU-based deep neural network and transfer learning	12
Correcting replicate variation in spectroscopic data by machine learning and model-based pre-processing	12
Deep-PCL: A deep learning model for prediction of cancerlectins and non cancerlectins using optimized integrated features	11
The detonation heat prediction of nitrogen-containing compounds based on quantitative structure-activity relationship (QSAR) combined with random forest (RF)	11
Identification of Food Compounds as inhibitors of SARS-CoV-2 main protease using molecular docking and molecular dynamics simulations	11
Bayesian I-optimal designs for choice experiments with mixtures	11
Real-time outlier detection for large datasets by RT-DetMCD	11
Soft classification scheme with pre-cluster-based regression for identification of same-base alloys using laser-induced breakdown spectroscopy	11
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 modelling	11
ATR-FTIR spectroscopy for the routine quality control of exosome isolations	11
An intelligent computational model for prediction of promoters and their strength via natural language processing	11
Efficient linear profile schemes for monitoring bivariate correlated processes with applications in the pharmaceutical industry	11
Accelerating PARAFAC2 algorithms for non-negative complex tensor decomposition	11
Noise level penalizing robust Gaussian process regression for NIR spectroscopy quantitative analysis	11
Fabrication of a novel molecularly imprinted biosensor assisted by multi-way calibration for simultaneous determination of cholesterol and cholestanol in serum samples	11
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 algorithm	11
Chemometrics in comprehensive two-dimensional liquid chromatography: A study of the data structure and its multilinear behavior	11
Improving calibration of forensic glass comparisons by considering uncertainty in feature-based elemental data	11
An adaptive mode convolutional neural network based on bar-shaped structures and its operation modeling to complex industrial processes	11
Determination of pure alcohols surface tension using Artificial Intelligence methods	10
Soft sensor modeling for fraction yield of crude oil based on ensemble deep learning	10

DeepnsSNPs: Accurate prediction of non-synonymous single-nucleotide polymorphisms by combining multi-scale convolutional neural network and residue environment information	10
Adaptive LASSO logistic regression based on particle swarm optimization for Alzheimer's disease early diagnosis	10
Visualization of statistically processed LC-MS-based metabolomics data for identifying significant features in a multiple-group comparison	10
Sparse non-negative multivariate curve resolution: L0, L1, or L2 norms?	10
The development of nano-QSPR models for viscosity of nanofluids using the index of ideality of correlation and the correlation intensity index	10
Dehydration as a Tool to improve predictability of sugarcane juice carbohydrates using near-infrared spectroscopy based PLS models	10
Clustering-based hybrid feature selection approach for high dimensional microarray data	10
A calibrant-free drift compensation method for gas sensor arrays	10
Feature selection and regularization of interpretable soft sensors using evolutionary multi-objective optimization design procedures	10
Applying chemometric procedures for correlation the FTIR spectroscopy with the new thermometric evaluation of Total Acid Number and Total Basic Number in engine oils	10
GAN meets chemometrics: Segmenting spectral images with pixel2pixel image translation with conditional generative adversarial networks	10
A chemometric strategy to evaluate the comparability of PLS models obtained from quartz cuvettes and disposable glass vials in the determination of extra virgin olive oil quality parameters by NIR spe	10
PLS regression algorithms in the presence of nonlinearity	10
Deep neural networks in profiling of apple juice adulteration based on voltammetric signal of the iridium quadruple-disk electrode	10
A convolution neural network-based computational model to identify the occurrence sites of various RNA modifications by fusing varied features	10
Detection of insect damaged rice grains using visible and near infrared hyperspectral imaging technique	10
Evaluation of a robust regression method (RoBoost-PLSR) to predict biochemical variables for agronomic applications: Case study of grape berry maturity monitoring	10
Logistic principal component analysis via non-convex singular value thresholding	9
A deep learning-based computational approach for discrimination of DNA N6-methyladenosine sites by fusing heterogeneous features	9
A mutual information-based Variational Autoencoder for robust JIT soft sensing with abnormal observations	9
Fault diagnosis of microbial pharmaceutical fermentation process with non-Gaussian and nonlinear coexistence	9
Discrimination of the pollution grade of metal elements in atmospherically deposited particulate matter via laser-induced breakdown spectroscopy combined with machine learning method	9
Combination of least absolute shrinkage and selection operator with Bayesian Regularization artificial neural network (LASSO-BR-ANN) for QSAR studies using functional group and molecular docking mixed	9
Semi-supervised deep learning framework for milk analysis using NIR spectrometers	9
Bottom-up and top-down uncertainty quantification for measurements	9
Quantitative analysis of soil cadmium content based on the fusion of XRF and Vis-NIR data	9
A generic workflow combining deep learning and chemometrics for processing close-range spectral images to detect drought stress in Arabidopsis thaliana to support digital phenotyping	9
Evaluation of a novel computer dye recipe prediction method based on the PSO-LSSVM models and single reactive dye database	9
Novel space projection interpolation based virtual sample generation for solving the small data problem in developing soft sensor	9
Naive Bayes classification model for isotopologue detection in LC-HRMS data	9
InterSSPP: Investigating patterns through interpretable deep neural networks for accurate splice signal prediction	9
PredAoDP: Accurate identification of antioxidant proteins by fusing different descriptors based on evolutionary information with support vector machine	9
Rock lithological instance classification by hyperspectral images using dimensionality reduction and deep learning	9
Real-time discriminant analysis in the presence of label and measurement noise	9
Chemometric-assisted cocrystallization: supervised pattern recognition for predicting the formation of new functional cocrystals	9
Quantitative NIR spectroscopy for determination of degree of polymerisation of historical paper	8
Authentication of the geographical origin and the botanical variety of avocados using liquid chromatography fingerprinting and deep learning methods	8
A recursive ensemble-based feature selection for multi-output models to discover patterns among the soil nutrients	8
Getting to the core of PARAFAC2, a nonnegative approach	8
Multi-block data analysis for online monitoring of anaerobic co-digestion process	8
MpsLDA-ProSVM: Predicting multi-label protein subcellular localization by wMLDAe dimensionality reduction and ProSVM classifier	8
Structure features of peptide-type SARS-CoV main protease inhibitors: Quantitative structure activity relationship study	8
Characterization of uncertainties and model generalizability for convolutional neural network predictions of uranium ore concentrate morphology	8
Crystal texture recognition system based on image analysis for the analysis of agglomerates	8
Qualitative and quantitative analysis of terahertz gas-phase spectroscopy using independent component analysis	8
A robust semantic lung segmentation study for CNN-based COVID-19 diagnosis	8
iDBP-PBMD: A machine learning model for detection of DNA-binding proteins by extending compression techniques into evolutionary profile	8
An uncertainty sampling strategy based model updating method for soluble solid content and firmness prediction of apples from different years	8
Albatross R package to study PARAFAC components of DOM fluorescence from mixing zones of arctic shelf seas	8
A note on neighborhood first Zagreb energy and its significance as a molecular descriptor	8
A geometric deep learning model for display and prediction of potential drug-virus interactions against SARS-CoV-2	8
Comparative analysis of the existing methods for prediction of antifreeze proteins	8
Bayesian predictive optimization of multiple and profile response systems in the process industry: A review and extensions	8
DBP-DeepCNN: Prediction of DNA-binding proteins using wavelet-based denoising and deep learning	8
Application of artificial neural networks to the prediction of antifungal activity of imidazole derivatives against Candida albicans	8
Impact of the pretreatment of ATR-FTIR signals on the figures of merit when PLS is used	8
Dynamic Bayesian networks for temporal prediction of chemical radioisotope levels in nuclear power plant reactors	8
Residual spaces in latent variables model inversion and their impact in the design space for given quality characteristics	8