From chemical markers to quality markers: an integrated approach of UPLC/Q-TOF, NIRS, and chemometrics for the quality assessment of honeysuckle buds

Guoyu Ding, Yanshuai Wang, Aina Liu, Yuanyuan Hou, Tiejun Zhang, Gang Bai and Changxiao Liu

RSC Adv., 2017, 7, 22034
DOI: 10.1039/C6RA28152D

Evidential value of polymeric materials—chemometric tactics for spectral data compression combined with likelihood ratio approach

A. Menżyk, A. Martyna and G. Zadora

Analyst, 2017, 142, 3867
DOI: 10.1039/C7AN00236J

Rationalization of TS-1 synthesis through the design of experiments

Francesca Rosso, Andrea Rizzetto, Alessia Airi, Khrystyna Khoma, Matteo Signorile, Valentina Crocellà, Silvia Bordiga, Simone Galliano, Claudia Barolo, Eugenio Alladio and Francesca Bonino

Inorg. Chem. Front., 2022, 9, 3372
DOI: 10.1039/D2QI00643J

Savitzky–Golay processing and bidimensional plotting of current–time signals from stochastic blocking electrochemistry to analyze mixtures of rod-shaped bacteria

Ashley Tubbs, Junaid U. Ahmed, Jayani Christopher and Julio C. Alvarez

Anal. Methods, 2024, 16, 6570
DOI: 10.1039/D4AY00899E

Optimised spectral pre-processing for discrimination of biofluids via ATR-FTIR spectroscopy

Holly J. Butler, Benjamin R. Smith, Robby Fritzsch, Pretheepan Radhakrishnan, David S. Palmer and Matthew J. Baker

Analyst, 2018, 143, 6121
DOI: 10.1039/C8AN01384E

FTIR combined with chemometric tools (fingerprinting spectroscopy) in comparison to HPLC: which strategy offers more opportunities as a green analytical chemistry technique for pharmaceutical analysis

Khadiga M. Kelani, Mamdouh R. Rezk, Hany H. Monir, Menna S. ElSherbiny and Sherif M. Eid

Anal. Methods, 2020, 12, 5893
DOI: 10.1039/D0AY01749C

Understanding the patterns that neural networks learn from chemical spectra

Laura Hannemose Rieger, Max Wilson, Tejs Vegge and Eibar Flores

Digital Discovery, 2023, 2, 1957
DOI: 10.1039/D3DD00203A

Evaluation of a hand‐held spectrophotometer as an in‐field phenotyping tool for tomato and pepper fruit quality

Amanjot Kaur, Irwin R. Donis‐Gonzalez and Dina A. St. Clair

The Plant Phenome Journal, 2020, 3
DOI: 10.1002/ppj2.20008

The central African soil spectral library: a new soil infrared repository and a geographical prediction analysis

Laura Summerauer, Philipp Baumann, Leonardo Ramirez-Lopez, Matti Barthel, Marijn Bauters, Benjamin Bukombe, Mario Reichenbach, Pascal Boeckx, Elizabeth Kearsley, Kristof Van Oost, Bernard Vanlauwe, Dieudonné Chiragaga, Aimé Bisimwa Heri-Kazi, Pieter Moonen, Andrew Sila, Keith Shepherd, Basile Bazirake Mujinya, Eric Van Ranst, Geert Baert, Sebastian Doetterl and Johan Six

SOIL, 2021, 7, 693
DOI: 10.5194/soil-7-693-2021

Pursuit of the Ultimate Regression Model for Samarium(III), Europium(III), and LiCl Using Laser-Induced Fluorescence, Design of Experiments, and a Genetic Algorithm for Feature Selection

Hunter B. Andrews, Luke R. Sadergaski and Samantha K. Cary

ACS Omega, 2023, 8, 2281
DOI: 10.1021/acsomega.2c06610

Stacking and ridge regression-based spectral ensemble preprocessing method and its application in near-infrared spectral analysis

Haowen Huang, Zile Fang, Yuelong Xu, Guosheng Lu, Can Feng, Min Zeng, Jiaju Tian, Yongfu Ping, Zhuolin Han and Zhigang Zhao

Talanta, 2024, 276, 126242
DOI: 10.1016/j.talanta.2024.126242

Application of handheld near infrared spectrometer in quality control of traditional Chinese medicine: Rapid screening and quantitative analysis of Lonicerae Japonicae Flos adulteration

Xinying Peng, Xiangyang Yu, Longzhao Lu, Xide Ye, Lingyun Zhong, Wenjun Hu, Shudong Chen, Qian Song, Yefan Cai and Jianwei Yin

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2025, 326, 125215
DOI: 10.1016/j.saa.2024.125215

Hyperspectral Imaging for Fresh-Cut Fruit and Vegetable Quality Assessment: Basic Concepts and Applications

Sara Vignati, Alessio Tugnolo, Valentina Giovenzana, Alessia Pampuri, Andrea Casson, Riccardo Guidetti and Roberto Beghi

Applied Sciences, 2023, 13, 9740
DOI: 10.3390/app13179740

A comparative study of MIR and NIR spectral models using ball-milled and sieved soil for the prediction of a range soil physical and chemical parameters

Felipe Bachion de Santana and Karen Daly

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2022, 279, 121441
DOI: 10.1016/j.saa.2022.121441

Advantages and limitations of using near infrared spectroscopy in plant phenomics applications

Daniel Cozzolino

Computers and Electronics in Agriculture, 2023, 212, 108078
DOI: 10.1016/j.compag.2023.108078

Design of Experiments, Chemometrics, and Raman Spectroscopy for the Quantification of Hydroxylammonium, Nitrate, and Nitric Acid

Luke R. Sadergaski, Travis J. Hager and Hunter B. Andrews

ACS Omega, 2022, 7, 7287
DOI: 10.1021/acsomega.1c07111

Fourier Transform Infrared Spectroscopy of Bone Tissue: Bone Quality Assessment in Preclinical and Clinical Applications of Osteoporosis and Fragility Fracture

Nikolaos Kourkoumelis, Xianzuo Zhang, Zeming Lin and Jian Wang

Clinic Rev Bone Miner Metab, 2019, 17, 24
DOI: 10.1007/s12018-018-9255-y

Quantifying Dense Multicomponent Slurries with In-Line ATR-FTIR and Raman Spectroscopies: A Hanford Case Study

Rupanjali Prasad, Steven H. Crouse, Ronald W. Rousseau and Martha A. Grover

Ind. Eng. Chem. Res., 2023, 62, 15962
DOI: 10.1021/acs.iecr.3c01249

Modelling and numerical methods for identifying low-level adulteration in ground beef using near-infrared hyperspectral imaging (NIR-HSI)

Wenyang Jia, Alessandro Ferragina, Ruth Hamill and Anastasios Koidis

Talanta, 2024, 276, 126199
DOI: 10.1016/j.talanta.2024.126199

Advanced spectroscopic and microscopic insights into cement biodeterioration in sulfur-rich sewer systems

Janette Ayoub, Tony Pons, Marielle Guéguen Minerbe, Guilhem Simon, Gwénaël Gouadec, Sabrina Guérin, Vincent Rocher, Marc Offroy and Mario Marchetti

Cement and Concrete Composites, 2025, 157, 105955
DOI: 10.1016/j.cemconcomp.2025.105955

Rapid Measurement of Antioxidant Properties of Dendrobium officinale Using Near-Infrared Spectroscopy and Chemometrics

Xiaoqing Cao, Jing Huang, Jinjing Chen, Ying Niu, Sisi Wei, Haibin Tong, Mingjiang Wu and Yue Yang

Foods, 2024, 13, 1769
DOI: 10.3390/foods13111769

A multivariate curve resolution approach to separate UV–vis scattering and absorption contributions for organic nanoparticles

Bruno Debus, Raffaele Vitale, Shino Sasaki, Tsuyoshi Asahi, Michel Sliwa and Cyril Ruckebusch

Chemometrics and Intelligent Laboratory Systems, 2017, 160, 72
DOI: 10.1016/j.chemolab.2016.11.011

Rapid determination of total phenolic content of whole wheat flour using near-infrared spectroscopy and chemometrics

Wenfei Tian, Gengjun Chen, Guorong Zhang, Donghai Wang, Michael Tilley and Yonghui Li

Food Chemistry, 2021, 344, 128633
DOI: 10.1016/j.foodchem.2020.128633

Data pre-processing for paper-based colorimetric sensor arrays

Bahram Hemmateenejad and Knut Baumann

Chemometrics and Intelligent Laboratory Systems, 2024, 254, 105237
DOI: 10.1016/j.chemolab.2024.105237

Raman spectroscopy coupled to chemometrics to discriminate provenance and geological age of amber

Manuel David Peris‐Díaz, Barbara Łydżba‐Kopczyńska and Enrique Sentandreu

J Raman Spectroscopy, 2018, 49, 842
DOI: 10.1002/jrs.5357

Comparison of Gap-Segment and Savitzky-Golay Algorithms in Forensic Discrimination of Soils Based on Ultra-Performance Liquid Chromatography Data

Yaishnavee A/P Ravi, Nur Ain Najihah Binti Mohd Rosdi, Nadirah Abd Hamid, Hukil Sino and Loong Chuen Lee

J Anal Chem, 2023, 78, 1398
DOI: 10.1134/S1061934823100143

Diffuse reflectance mid infra-red spectroscopy combined with machine learning algorithms can differentiate spectral signatures in shallow and deeper soils for the prediction of pH and organic matter content

Felipe Bachion de Santana, Eric C. Grunsky, Mairéad M. Fitzsimons, Vincent Gallagher and Karen Daly

CATENA, 2022, 218, 106552
DOI: 10.1016/j.catena.2022.106552

Pre-processing Applied to Instrumental Data in Analytical Chemistry: A Brief Review of the Methods and Examples

B. Dayananda, S. Owen, A. Kolobaric, J. Chapman and D. Cozzolino

Critical Reviews in Analytical Chemistry, 2024, 54, 2745
DOI: 10.1080/10408347.2023.2199864

Detection of amylose content in rice samples with spectral augmentation and advanced machine learning

Kamini G. Panchbhai and Madhusudan G. Lanjewar

Journal of Food Composition and Analysis, 2025, 142, 107455
DOI: 10.1016/j.jfca.2025.107455

Fourier transform infrared spectrum pre-processing technique selection for detecting PYLCV-infected chilli plants

Dyah K. Agustika, Ixora Mercuriani, Chandra W. Purnomo, Sedyo Hartono, Kuwat Triyana, Doina D. Iliescu and Mark S. Leeson

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2022, 278, 121339
DOI: 10.1016/j.saa.2022.121339

Detection Limits of Antibiotics in Wastewater by Real-Time UV–VIS Spectrometry at Different Optical Path Length

Feng Li, Xiaodong Wang, Manzi Yang, Ming Zhu, Wei Chen, Qiran Li, Delin Sun, Xuejun Bi, Zakhar Maletskyi and Harsha Ratnaweera

Processes, 2022, 10, 2614
DOI: 10.3390/pr10122614

Ability of near-infrared spectroscopy and chemometrics to predict the age of mosquitoes reared under different conditions

Oselyne T. W. Ong, Elise A. Kho, Pedro M. Esperança, Chris Freebairn, Floyd E. Dowell, Gregor J. Devine and Thomas S. Churcher

Parasites Vectors, 2020, 13
DOI: 10.1186/s13071-020-04031-3

Preprocessing NIR Spectra for Aquaphotomics

Jean-Michel Roger, Alexandre Mallet and Federico Marini

Molecules, 2022, 27, 6795
DOI: 10.3390/molecules27206795

Monitoring a Coffee Roasting Process Based on Near‐Infrared and Raman Spectroscopy Coupled With Chemometrics

Leah Munyendo, Katharina Schuster, Wolfgang Armbruster, Majharulislam Babor, Daniel Njoroge, Yanyan Zhang, Almut von Wrochem, Alexander Schaum and Bernd Hitzmann

Journal of Chemometrics, 2025, 39
DOI: 10.1002/cem.3638

Approaching Authenticity Issues in Fish and Seafood Products by Qualitative Spectroscopy and Chemometrics

Sergio Ghidini, Maria Olga Varrà and Emanuela Zanardi

Molecules, 2019, 24, 1812
DOI: 10.3390/molecules24091812

Infrared spectroscopy technique for quantification of compounds in plant-based medicine and supplement

Effan Cahyati Junaedi, Keri Lestari and Muchtaridi Muchtaridi

Journal of Advanced Pharmaceutical Technology & Research, 2021, 12, 1
DOI: 10.4103/japtr.JAPTR_96_20

Performance evaluation of handheld Raman spectroscopy for cocaine detection in forensic case samples

Ruben F. Kranenburg, Joshka Verduin, Renee de Ridder, Yannick Weesepoel, Martin Alewijn, Marcel Heerschop, Peter H.J. Keizers, Annette van Esch and Arian C. van Asten

Drug Testing and Analysis, 2021, 13, 1054
DOI: 10.1002/dta.2993

Integration of handheld NIR and machine learning to “Measure & Monitor” chicken meat authenticity

Hadi Parastar, Geert van Kollenburg, Yannick Weesepoel, André van den Doel, Lutgarde Buydens and Jeroen Jansen

Food Control, 2020, 112, 107149
DOI: 10.1016/j.foodcont.2020.107149

Chemometric techniques for the prediction of milk composition from MIR spectral data: A review

Josefina Barrera Morelli, Cushla McGoverin, Michel Nieuwoudt, Stephen E. Holroyd and Lisa I. Pilkington

Food Chemistry, 2025, 469, 142465
DOI: 10.1016/j.foodchem.2024.142465

Chemometrics and Experimental Design for the Quantification of Nitrate Salts in Nitric Acid: Near-Infrared Spectroscopy Absorption Analysis

Luke R. Sadergaski, Gretchen K. Toney, Laetitia H. Delmau and Kristian G. Myhre

Appl Spectrosc, 2021, 75, 1155
DOI: 10.1177/0003702820987281

Prediction of pellet quality through machine learning techniques and near-infrared spectroscopy

Manuela Mancini, Alex Mircoli, Domenico Potena, Claudia Diamantini, Daniele Duca and Giuseppe Toscano

Computers & Industrial Engineering, 2020, 147, 106566
DOI: 10.1016/j.cie.2020.106566

Leveraging Calibration Transfer Techniques for Remote Monitoring of Samarium and Europium in LiCl Using Laser-Induced Florescence Spectroscopy for Radioisotope Production Applications

Hunter B. Andrews, Jisue Moon and Luke R. Sadergaski

Ind. Eng. Chem. Res., 2024, 63, 11082
DOI: 10.1021/acs.iecr.4c01148

Chemometric classification of geothermal and non-geothermal ethanol leaf extract of seurapoh (Chromolaena odorata Linn) using infrared spectroscopy

A Abubakar, H Yusuf, M Syukri, R Nasution, T Karma, A A Munawar and R Idroes

IOP Conf. Ser.: Earth Environ. Sci., 2021, 667, 012070
DOI: 10.1088/1755-1315/667/1/012070

Prediction model optimization using full model selection with regression trees demonstrated with FTIR data from bovine milk

M. Tremblay, M. Kammer, H. Lange, S. Plattner, C. Baumgartner, J.A. Stegeman, J. Duda, R. Mansfeld and D. Döpfer

Preventive Veterinary Medicine, 2019, 163, 14
DOI: 10.1016/j.prevetmed.2018.12.012

The Use of Multispectral Imaging and Single Seed and Bulk Near-Infrared Spectroscopy to Characterize Seed Covering Structures: Methods and Applications in Seed Testing and Research

Anders Krogh Mortensen, René Gislum, Johannes Ravn Jørgensen and Birte Boelt

Agriculture, 2021, 11, 301
DOI: 10.3390/agriculture11040301

Can we use a mid-infrared fine-ground soil spectral library to predict non-fine-ground spectra?

Yasas Gamagedara, Nuwan K. Wijewardane, Gary Feng, Cathy Seybold, Michael Williams, Mary Love Tagert and Vitor S. Martins

Geoderma, 2024, 443, 116799
DOI: 10.1016/j.geoderma.2024.116799

FTIR spectroscopy in biomedical research: how to get the most out of its potential

Sandra Magalhães, Brian J. Goodfellow and Alexandra Nunes

Applied Spectroscopy Reviews, 2021, 56, 869
DOI: 10.1080/05704928.2021.1946822

The Expansion of Data Science: Dataset Standardization

Nuno Pessanha Santos

Standards, 2023, 3, 400
DOI: 10.3390/standards3040028

Evaluation of Transmission Raman spectroscopy and NIR Hyperspectral Imaging for the assessment of content uniformity in solid oral dosage forms✰

Netsanet Fekadu Belay, Stefan Busche, Valentina Manici, Manuela Shaukat, Sven-Oliver Arndt and Carsten Schmidt

European Journal of Pharmaceutical Sciences, 2021, 166, 105963
DOI: 10.1016/j.ejps.2021.105963

Salinity Monitoring at Saline Sites with Visible–Near-Infrared Spectral Data

Wei Li, Jing Liu, Nisha Bao, Xinqi Mao, Yachun Mao, Yanhua Fu, Wang Cao, Jiaqi Huang and Zhanguo Zhao

Minerals, 2021, 11, 1086
DOI: 10.3390/min11101086

Porchlight: An Accessible and Interactive Aid in Preprocessing of Spectral Data

Jakub A. Konkol and George Tsilomelekis

J. Chem. Educ., 2023, 100, 1326
DOI: 10.1021/acs.jchemed.2c00812

Adaptive feedback cross-loop for preserving and robust spectral information optimization without spectral processing in few-shot learning

Yuduan Lin, Yalu Cai, Haotian Chen, Yitao Cai, Zhibiao Lin, Honghao Cai and Hui Ni

Meas. Sci. Technol., 2025, 36, 075503
DOI: 10.1088/1361-6501/aded2a

Proximal optical sensing for vineyard control and management: a review

Alessio Tugnolo, Hugo M. Oliveira, Valentina Giovenzana, Roberto Beghi, Davide Bianchi, Alessia Pampuri, Andrea Casson, Lucio Brancadoro, Joao Piteira, Natacha Fontes, Antonio Graca, Paulo Freitas and Riccardo Guidetti

J Agric Eng, 2025
DOI: 10.4081/jae.2025.1642

Performance Evaluation of Two Commercially Available Portable Spectrometers to Non-Invasively Determine Table Grape and Peach Quality Attributes

Irwin R. Donis-González, Constantino Valero, Md Abdul Momin, Amanjot Kaur and David C. Slaughter

Agronomy, 2020, 10, 148
DOI: 10.3390/agronomy10010148

A New Chemometric Approach for Automatic Identification of Microplastics from Environmental Compartments Based on FT-IR Spectroscopy

Gerrit Renner, Torsten C. Schmidt and Jürgen Schram

Anal. Chem., 2017, 89, 12045
DOI: 10.1021/acs.analchem.7b02472

PAT soft sensors for wide range prediction of key properties of diesel fuels and blending components for the oil industry

Daniela C.M. de Souza, Luís Cabrita, Cláudia F. Galinha and Marco S. Reis

Computers & Chemical Engineering, 2021, 153, 107449
DOI: 10.1016/j.compchemeng.2021.107449

Green methodology for soil organic matter analysis using a national near infrared spectral library in tandem with learning machine

Felipe B. de Santana, André M. de Souza and Ronei J. Poppi

Science of The Total Environment, 2019, 658, 895
DOI: 10.1016/j.scitotenv.2018.12.263

Study of the scattering effects on NIR data for the prediction of ash content using EMSC correction factors

Manuela Mancini, Giuseppe Toscano and Åsmund Rinnan

Journal of Chemometrics, 2019, 33
DOI: 10.1002/cem.3111

Development and Integration of Block Operations for Data Invariant Automation of Digital Preprocessing and Analysis of Biological and Biomedical Raman Spectra

H. Georg Schulze and Robin F. B. Turner

Appl Spectrosc, 2015, 69, 643
DOI: 10.1366/14-07709

Flaxseed protein content prediction based on hyperspectral wavelength selection with fractional order ant colony optimization

Bo Wang, Junying Han, Chengzhong Liu, Jianping Zhang and Yanni Qi

Front. Nutr., 2025, 12
DOI: 10.3389/fnut.2025.1551029

Fluorescence lifetime imaging microscopy as a tool to characterize spice powder variations for quality and authenticity purposes: A ginger case study

Qing Han, Sara W. Erasmus, Arjen Bader, Christos Fryganas, Christopher T. Elliott and Saskia M. van Ruth

Food Research International, 2024, 176, 113792
DOI: 10.1016/j.foodres.2023.113792

The use of infrared spectroscopy in combination with chemometrics for quality control and authentication of edible fats and oils: A review

Abdul Rohman

Applied Spectroscopy Reviews, 2017, 52, 589
DOI: 10.1080/05704928.2016.1266493

Machine Learning Assisted Real-Time Label-Free SERS Diagnoses of Malignant Pleural Effusion due to Lung Cancer

Jayakumar Perumal, Pyng Lee, Kapil Dev, Hann Qian Lim, U. S. Dinish and Malini Olivo

Biosensors, 2022, 12, 940
DOI: 10.3390/bios12110940

Trends in digital detection for the quality and safety of herbs using infrared and Raman spectroscopy

Rongqin Chen, Fei Liu, Chu Zhang, Wei Wang, Rui Yang, Yiying Zhao, Jiyu Peng, Wenwen Kong and Jing Huang

Front. Plant Sci., 2023, 14
DOI: 10.3389/fpls.2023.1128300

Atmospheric particulate matter characterization by Fourier transform infrared spectroscopy: a review of statistical calibration strategies for carbonaceous aerosol quantification in US measurement networks

Satoshi Takahama, Ann M. Dillner, Andrew T. Weakley, Matteo Reggente, Charlotte Bürki, Mária Lbadaoui-Darvas, Bruno Debus, Adele Kuzmiakova and Anthony S. Wexler

Atmos. Meas. Tech., 2019, 12, 525
DOI: 10.5194/amt-12-525-2019

Boosting model performance and interpretation by entangling preprocessing selection and variable selection

Jan Gerretzen, Ewa Szymańska, Jacob Bart, Antony N. Davies, Henk-Jan van Manen, Edwin R. van den Heuvel, Jeroen J. Jansen and Lutgarde M.C. Buydens

Analytica Chimica Acta, 2016, 938, 44
DOI: 10.1016/j.aca.2016.08.022

Theoretical Principles and Perspectives of Hyperspectral Imaging Applied to Sediment Core Analysis

Kévin Jacq, Maxime Debret, Bernard Fanget, Didier Coquin, Pierre Sabatier, Cécile Pignol, Fabien Arnaud and Yves Perrette

Quaternary, 2022, 5, 28
DOI: 10.3390/quat5020028

Effect of ATR sample holder on the FT-IR spectrum of polypropylene foil

Zsolt István Németh, Katalin Emma Németh and Rita Rákosa

International Journal of Polymer Analysis and Characterization, 2022, 27, 570
DOI: 10.1080/1023666X.2022.2121491

A guide to good practice in chemometric methods for vibrational spectroscopy, electrochemistry, and hyphenated mass spectrometry

Manuel David Peris-Díaz and Artur Krężel

TrAC Trends in Analytical Chemistry, 2021, 135, 116157
DOI: 10.1016/j.trac.2020.116157

Rapid classification of bacteria by a portable Raman spectrometer and machine learning

Camilla Sacco Botto, Ciro Orecchio, Chiara D'Errico, Eugenio Alladio, Emanuela Noris and Marco Vincenti

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2026, 344, 126701
DOI: 10.1016/j.saa.2025.126701

Machine learning-enabled nondestructive quality analysis of animal protein-based foods: a comprehensive review

Olusola Olagunju, Michael Stump and Yonghui Li

Agric. Prod. Process. Sto., 2025, 1
DOI: 10.1007/s44462-025-00013-9

Evaluation Methods for Stability and Analysis of Underlying Causes of Instability in Form I Atorvastatin Calcium Drug Substance

Bo Chen, Zhilong Tang, Zhenxing Zhu, Yang Xiao, Guangyao Mei and Xingchu Gong

Chemosensors, 2025, 13, 265
DOI: 10.3390/chemosensors13070265

A spatial constraint to model and extract texture components in Multivariate Curve Resolution of near-infrared hyperspectral images

Raffaele Vitale, Siewert Hugelier, Dario Cevoli and Cyril Ruckebusch

Analytica Chimica Acta, 2020, 1095, 30
DOI: 10.1016/j.aca.2019.10.028

An impact analysis of pre-processing techniques in spectroscopy data to classify insect-damaged in soybean plants with machine and deep learning methods

Lucas Prado Osco, Danielle Elis Garcia Furuya, Michelle Taís Garcia Furuya, Daniel Veras Corrêa, Wesley Nunes Gonçalvez, José Marcato Junior, Miguel Borges, Maria Carolina Blassioli-Moraes, Mirian Fernandes Furtado Michereff, Michely Ferreira Santos Aquino, Raúl Alberto Laumann, Veraldo Lisenberg, Ana Paula Marques Ramos and Lúcio André de Castro Jorge

Infrared Physics & Technology, 2022, 123, 104203
DOI: 10.1016/j.infrared.2022.104203

Machine Learning Assisted Handheld Confocal Raman Micro-Spectroscopy for Identification of Clinically Relevant Atopic Eczema Biomarkers

Kapil Dev, Chris Jun Hui Ho, Renzhe Bi, Yik Weng Yew, Dinish U. S, Amalina Binte Ebrahim Attia, Mohesh Moothanchery, Steven Thng Tien Guan and Malini Olivo

Sensors, 2022, 22, 4674
DOI: 10.3390/s22134674

Portable near-infrared detection to replace color tests in an analytical scheme for forensic drug identification

Annique van Beek, Laura I. Stuyver, Henk-Jan Ramaker, Emile M. Mes, Arian C. van Asten and Ruben F. Kranenburg

Forensic Chemistry, 2024, 41, 100615
DOI: 10.1016/j.forc.2024.100615

The Development of Optical Sensing Techniques as Digital Tools to Predict the Sensory Quality of Red Meat: A Review

Georgios Anagnostou, Alessandro Ferragina, Emily C. Crofton, Jesus Maria Frias Celayeta and Ruth M. Hamill

Applied Sciences, 2025, 15, 1719
DOI: 10.3390/app15041719

Impact of the pretreatment of ATR-FTIR signals on the figures of merit when PLS is used

C. Mas, L. Rubio, L. Valverde-Som, L.A. Sarabia and M.C. Ortiz

Chemometrics and Intelligent Laboratory Systems, 2020, 201, 104006
DOI: 10.1016/j.chemolab.2020.104006

Applications of near-infrared spectroscopy (NIRS) in biomass energy conversion processes: A review

Jan Skvaril, Konstantinos G. Kyprianidis and Erik Dahlquist

Applied Spectroscopy Reviews, 2017, 52, 675
DOI: 10.1080/05704928.2017.1289471

Development of a Calibration Model for Real-Time Solute Concentration Monitoring during Crystallization of Ceritinib Using Raman Spectroscopy and In-Line Process Microscopy

Matea Gavran, Željka Ujević Andrijić, Nenad Bolf, Nikola Rimac, Josip Sacher and Damir Šahnić

Processes, 2023, 11, 3439
DOI: 10.3390/pr11123439

Developing Fully Automated Quality Control Methods for Preprocessing Raman Spectra of Biomedical and Biological Samples

H. Georg Schulze, Shreyas Rangan, James M. Piret, Michael W. Blades and Robin F. B. Turner

Appl Spectrosc, 2018, 72, 1322
DOI: 10.1177/0003702818778031

Predicting the Electric Conductivity and Potassium Leaching of Coffee by NIR Spectroscopy Technique

Cintia da Silva Araújo, Wallaf Costa Vimercati, Leandro Levate Macedo, Adésio Ferreira, Luiz Carlos Prezotti, Luciano José Quintão Teixeira and Sérgio Henriques Saraiva

Food Anal. Methods, 2020, 13, 2312
DOI: 10.1007/s12161-020-01843-y

On the possible benefits of deep learning for spectral preprocessing

Runar Helin, Ulf Geir Indahl, Oliver Tomic and Kristian Hovde Liland

Journal of Chemometrics, 2022, 36
DOI: 10.1002/cem.3374

Spectroscopic mapping of biodeterioration products on cementitious materials in sewer networks exposed to low H2S levels

Janette Ayoub, Tony Pons, Marielle Guéguen-Minerbe, Gwénaël Gouadec, Guilhem Simon, Marc Offroy, Sabrina Guérin-Rechdaoui, Vincent Rocher and Mario Marchetti

Construction and Building Materials, 2025, 460, 139827
DOI: 10.1016/j.conbuildmat.2024.139827

Advances, limitations, and considerations on the use of vibrational spectroscopy towards the development of management decision tools in food safety

Daniel Cozzolino and James Chapman

Anal Bioanal Chem, 2024, 416, 611
DOI: 10.1007/s00216-023-04849-7

AI in food sciences and technology – beyond the algorithms

Louwrens C. Hoffman and Daniel Cozzolino

Critical Reviews in Food Science and Nutrition, 2025, 1
DOI: 10.1080/10408398.2025.2520397

Near infrared spectroscopic analysis of total alkaloids as nicotine, total nitrogen and total ash in Cuban cigar tobacco

Amaury Borges Miranda, Carlos Pérez Martínez, Juan Jiménez Chacón and Manuel Álvarez Prieto

Journal of Near Infrared Spectroscopy, 2019, 27, 123
DOI: 10.1177/0967033518825345

Illuminating the Tiny World: A Navigation Guide for Proper Raman Studies on Microorganisms

Sandra Baaba Frempong, Markus Salbreiter, Sara Mostafapour, Aikaterini Pistiki, Thomas W. Bocklitz, Petra Rösch and Jürgen Popp

Molecules, 2024, 29, 1077
DOI: 10.3390/molecules29051077

Effect of wood surface roughness on prediction of structural timber properties by infrared spectroscopy using ANFIS, ANN and PLS regression

Samuel Ayanleye, Vahid Nasir, Stavros Avramidis and Julie Cool

Eur. J. Wood Prod., 2021, 79, 101
DOI: 10.1007/s00107-020-01621-x

Simple and Effective Way for Data Preprocessing Selection Based on Design of Experiments

Jan Gerretzen, Ewa Szymańska, Jeroen J. Jansen, Jacob Bart, Henk-Jan van Manen, Edwin R. van den Heuvel and Lutgarde M. C. Buydens

Anal. Chem., 2015, 87, 12096
DOI: 10.1021/acs.analchem.5b02832

Evaluating the impact of NIR pre-processing methods via multiblock partial least-squares

Giverny Robert and Ryan Gosselin

Analytica Chimica Acta, 2022, 1189, 339255
DOI: 10.1016/j.aca.2021.339255

Rapid biochemical methane potential prediction of urban organic waste with near-infrared reflectance spectroscopy

T. Fitamo, J.M. Triolo, A. Boldrin and C. Scheutz

Water Research, 2017, 119, 242
DOI: 10.1016/j.watres.2017.04.051

The Use of Infrared Spectroscopy for the Quantification of Bioactive Compounds in Food: A Review

Joel B. Johnson, Kerry B. Walsh, Mani Naiker and Kashif Ameer

Molecules, 2023, 28, 3215
DOI: 10.3390/molecules28073215

Deep learning for vibrational spectral analysis: Recent progress and a practical guide

Jie Yang, Jinfan Xu, Xiaolei Zhang, Chiyu Wu, Tao Lin and Yibin Ying

Analytica Chimica Acta, 2019, 1081, 6
DOI: 10.1016/j.aca.2019.06.012

Advanced chemometric discrimination of intact organic and conventional brown rice kernels: Comparing NIR benchtop, hand-held NIR and NIR hyperspectral imaging

Elem Tamirys dos Santos Caramês, Michel Rocha Baqueta, Juan Antonio Fernández Pierna, Juliana Azevedo Lima Pallone and Vincent Baeten

Journal of Food Composition and Analysis, 2025, 139, 107120
DOI: 10.1016/j.jfca.2024.107120

Why and How Savitzky–Golay Filters Should Be Replaced

Michael Schmid, David Rath and Ulrike Diebold

ACS Meas. Sci. Au, 2022, 2, 185
DOI: 10.1021/acsmeasuresciau.1c00054

Baseline and interferent correction by the Tikhonov regularization framework for linear least squares modeling

Joakim Skogholt, Kristian Hovde Liland and Ulf Geir Indahl

Journal of Chemometrics, 2018, 32
DOI: 10.1002/cem.2962

Diffuse Reflectance Mid Infra-Red Spectroscopy Combined with Machine Learning Algorithms Can Differentiate Spectral Signatures in Shallow and Deeper Soils for the Prediction of pH and Organic Matter Content

Felipe Bachion de Santana, Eric C. Grunsky, Mairéad M. Glennon, Vincent Gallagher and Karen Daly

SSRN Journal, 2021
DOI: 10.2139/ssrn.3969122

Robust Multiplicative Scatter Correction Using Quantile Regression

Bahram Hemmateenejad, Nabiollah Mobaraki and Knut Baumann

Journal of Chemometrics, 2024, 38
DOI: 10.1002/cem.3589

A selective ensemble preprocessing strategy for near-infrared spectral quantitative analysis of complex samples

Xihui Bian, Kaiyi Wang, Erxuan Tan, Pengyao Diwu, Fei Zhang and Yugao Guo

Chemometrics and Intelligent Laboratory Systems, 2020, 197, 103916
DOI: 10.1016/j.chemolab.2019.103916

Development and evaluation of a nontargeted electrochemical surface-enhanced Raman spectroscopy (EC-SERS) screening method applied to forensic seized drug casework samples

Colby E. Ott, Alexis Wilcox, Sharon Kalb, Amber McConnell, Edward Sisco and Luis E. Arroyo

Forensic Chemistry, 2024, 41, 100621
DOI: 10.1016/j.forc.2024.100621

Comparison of Portable and Benchtop Near-Infrared Spectrometers for the Detection of Citric Acid-adulterated Lime Juice: A Chemometrics Approach

Reza Jahani, Saskia van Ruth, Yannick Weesepoel, Martin Alewijn, Farzad Kobarfard, Mehrdad Faizi, Mohammad Hossain Shojaee AliAbadi, Arash Mahboubi, Azadeh Nasiri and Hassan Yazdanpanah

Iran J Pharm Res, 2022, 21
DOI: 10.5812/ijpr-128372

Fishy forensics: FT-NIR and machine learning based authentication of Mediterranean anchovies (Engraulis encrasicolus)

Nidhi Dalal, María José Sáiz, Antonio Giandonato Caporale, Francesco Baldini, Simon Armen Babayan and Paola Adamo

Journal of Food Composition and Analysis, 2024, 136, 106847
DOI: 10.1016/j.jfca.2024.106847

Classification of polymorphic forms of fluconazole in pharmaceuticals by FT-IR and FT-NIR spectroscopy

Mohammed Alaoui Mansouri, Eric Ziemons, Pierre-Yves Sacré, Mourad Kharbach, Issam Barra, Yahia Cherrah, Philippe Hubert, Roland Djang'eing'a Marini and Abdelaziz Bouklouze

Journal of Pharmaceutical and Biomedical Analysis, 2021, 196, 113922
DOI: 10.1016/j.jpba.2021.113922

Congruence Concept for Comparison of Spectra

Zsolt I. Németh and Rita Rákosa

Appl Spectrosc, 2023, 77, 350
DOI: 10.1177/00037028231152497

Hyperspectral near infrared image calibration and regression

Mikko Mäkelä, Paul Geladi, Marja Rissanen, Lauri Rautkari and Olli Dahl

Analytica Chimica Acta, 2020, 1105, 56
DOI: 10.1016/j.aca.2020.01.019