Vocabulary of concepts and terms in chemometrics (IUPAC Recommendations 2016)

Abstract Recommendations are given concerning the terminology relating to chemometrics. Building on ISO definitions of terms for basic concepts in statistics the vocabulary is concerned with mainstream chemometric methods. Where methods are used widely in science, definitions are given that are most useful to chemical applications. Vocabularies are given for general data processing, experimental design, classification, calibration and general multivariate methods.

• Publication year

  2016

• Venue

  Pure and Applied Chemistry

• Publication date

  2016-04-01

• Fields of study

  Chemistry

• Identifiers
  DOI 10.1515/PAC-2015-0605
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

• Exploratory data analysis

  2018cited by this paper
• Partial least squares discriminant analysis: taking the magic away

  2014cited by this paper
• Experimental design in chromatography: a tutorial review.

  2012cited by this paper
• Pattern Classification

  2012cited by this paper
• One‐class classifiers

  2011cited by this paper
• A tutorial on support vector machine-based methods for classification problems in chemometrics.

  2010cited by this paper
• Chemometrics for Pattern Recognition

  2009cited by this paper
• IUPAC project: a glossary of concepts and terms in chemometrics.

  2009cited by this paper
• An Introduction to the Bootstrap

  2007cited by this paper
• Introduction to Statistical Pattern Recognition

  2006cited by this paper
• A new efficient method for determining the number of components in PARAFAC models

  2003cited by this paper
• Total Least Squares and Errors-in-Variables Modeling: Analysis, Algorithms and Applications

  2003cited by this paper
• Combined use of conventional and second-derivative data in the SIMPLISMA self-modeling mixture analysis approach.

  2002cited by this paper
• Introduction to the Design and Analysis of Experiments

  2001cited by this paper
• Multivariate Analysis of Quality. An Introduction

  2001cited by this paper
• Handbook of Chemometrics and Qualimetrics, Part B

  2000influential reference
• Multivariate analysis of quality

  2000cited by this paper
• The bootstrap: a tutorial

  2000cited by this paper
• Handbook of Chemometrics and Qualimetrics: Part A

  1998cited by this paper
• Chemometric Techniques For Quantitative Analysis

  1998cited by this paper
• Maximum likelihood principal component analysis

  1997cited by this paper
• PARAFAC. Tutorial and applications

  1997cited by this paper
• Comparison of regularized discriminant analysis linear discriminant analysis and quadratic discriminant analysis applied to NIR data

  1996cited by this paper
• Chemometrics: Experimental design

  1996cited by this paper
• Chemometrics: Experimental design

  1996cited by this paper
• Kohonen Network

  1995cited by this paper
• Quantities, Units and Symbols in Physical Chemistry

  1993cited by this paper
• The start and early history of chemometrics: Selected interviews. Part 2

  1990cited by this paper
• Neurocomputing

  1990cited by this paper
• Parallel Distributed Processing: Explorations in the Micro-structure of Cognition

  1989cited by this paper
• Evolving factor analysis, a new multivariate technique in chromatography

  1988cited by this paper
• Parallel distributed processing: explorations in the microstructure of cognition, vol. 1: foundations

  1986cited by this paper
• Linearization and Scatter-Correction for Near-Infrared Reflectance Spectra of Meat

  1985cited by this paper
• Chemometrics: Views and Propositions

  1975cited by this paper
• Applied Statistics. A Journal of the Royal Statistical Society

  1952cited by this paper
• On the Experimental Attainment of Optimum Conditions

  1951cited by this paper

• Using Rayleigh-Mie scattered light and polarised multidimensional fluorescence emission in combination for protein quantification in a model clarified bioreactor harvest.

  2026cites this paper
• Machine learning and optical imaging for pharmaceutical forensic toxicology: A comprehensive review

  2026cites this paper
• Chemometric Approaches for Sustainable Pharmaceutical Analysis Using Liquid Chromatography

  2025cites this paper
• Use of Chemometrics for the Authentication, Characterization and Detection of Adulteration of Cypriot Products Registered Under EU Quality Schemes: A Review

  2025cites this paper
• Rediscovering similarity analysis of analytical signal: a not well-known mainstay of chemometrics

  2025cites this paper
• Basic Process Equation for Analytical Chemistry – An Inclusive and Conciliatory Approach

  2025cites this paper
• The interaction of near-infrared light with biological samples to gain valuable insights into molecular composition and structure

  2025cites this paper
• Artificial intelligence–enhanced near infrared (NIR) spectroscopy for rapid diagnostics of infectious diseases

  2025cites this paper
• Chemometrics and digital image colorimetry approaches applied to paper-based analytical devices: A review.

  2024cites this paper
• Building a database for the quality characteristics of the Protected Designation of Origin saffron Krokos Kozanis, considering international trade requirements

  2024cites this paper
• Python workflow for the selection and identification of marker peptides—proof-of-principle study with heated milk

  2024cites this paper
• Exploring the use of NIR and Raman spectroscopy for the prediction of quality traits in PDO cheeses

  2024cites this paper
• Detecting Respiratory Viruses Using a Portable NIR Spectrometer—A Preliminary Exploration with a Data Driven Approach

  2024cites this paper
• Bayesian approaches to assigning the source of an odour detected by an electronic nose

  2024cites this paper
• A review of biospectroscopy coupled with chemometrics for Alzheimer’s disease diagnosis

  2023cites this paper
• Label-Free Quantification of Nanoencapsulated Piperonyl Esters in Cosmetic Hydrogels Using Raman Spectroscopy

  2023cites this paper
• The IUPAC Orange Book—it’s all about the journey

  2023cites this paper
• On problematic practice of using normalization in Self-modeling/Multivariate Curve Resolution (S/MCR)

  2023cites this paper
• Assessment of macronutrients and alpha-galactosides of texturized vegetable proteins by near infrared hyperspectral imaging

  2022cites this paper
• Research progress and the application of near-infrared spectroscopy in protein structure and molecular interaction analysis

  2022cites this paper
• Near-Infrared Spectroscopy as a Potential COVID-19 Early Detection Method: A Review and Future Perspective

  2022cites this paper
• Analytical Challenges and Metrological Approaches to Ensuring Dietary Supplement Quality: International Perspectives

  2022cites this paper
• Methods of chemical analysis applied to the wood fire investigation: a review

  2022cites this paper
• Lactoperoxidase potential in diagnosing subclinical mastitis in cows via image processing

  2022cites this paper
• Optimization of Parameters Using Response Surface Methodology to Develop a Novel Kefir-Like Functional Beverage from Cheese Whey Enriched with Myrtle Juice

  2021cites this paper
• Data mining/machine learning methods in foodomics

  2021cites this paper
• Diagnosis of Systemic Diseases Using Infrared Spectroscopy: Detection of Iron Overload in Plasma—Preliminary Study

  2021cites this paper
• Distinguishing active from quiescent disease in ANCA-associated vasculitis using attenuated total reflection Fourier-transform infrared spectroscopy

  2021cites this paper
• Background, Applications and Issues of the Experimental Designs for Mixture in the Food Sector

  2021cites this paper
• Detection of ovarian cancer (± neo-adjuvant chemotherapy effects) via ATR-FTIR spectroscopy: comparative analysis of blood and urine biofluids in a large patient cohort

  2021influential citation
• Infrared spectroscopy and forensic entomology: Can this union work? A literature review

  2021cites this paper
• Diving Deep into the Data: A Review of Deep Learning Approaches and Potential Applications in Foodomics

  2021cites this paper
• Projection to latent correlative structures, a dimension reduction strategy for spectral-based classification

  2021cites this paper
• Chemometrics in Bioanalytical Chemistry

  2021cites this paper
• Attenuated total reflection Fourier-transform infrared spectroscopy coupled with chemometrics directly detects pre- and post-symptomatic changes in tomato plants infected with Botrytis cinerea

  2020cites this paper
• PLS-DA – A MATLAB GUI tool for hard and soft approaches to partial least squares discriminant analysis

  2020cites this paper
• A comparative analysis of different biofluids towards ovarian cancer diagnosis using Raman microspectroscopy

  2020cites this paper
• Tutorial: multivariate classification for vibrational spectroscopy in biological samples

  2020cites this paper
• Multivariate classification techniques for vibrational spectroscopy in biological samples

  2020cites this paper
• Tropical climate effect on the toxic heavy metal pollutant course of road-deposited sediments.

  2019cites this paper
• A low-cost sensor based on silver nanoparticles for determining chemical oxygen demand in wastewater via image processing analysis

  2019cites this paper
• Alternative data mining/machine learning methods for the analytical evaluation of food quality and authenticity - A review.

  2019cites this paper
• Standardization of complex biologically derived spectrochemical datasets

  2019cites this paper
• Quantification of low-content encapsulated active cosmetic ingredients in complex semi-solid formulations by means of attenuated total reflectance-infrared spectroscopy

  2019cites this paper
• Chemometrics Approaches in Forced Degradation Studies of Pharmaceutical Drugs

  2019cites this paper
• PLS, iPLS, GA-PLS models for soluble solids content, pH and acidity determination in intact dovyalis fruit using near-infrared spectroscopy.

  2018cites this paper
• Aluminium foil as an alternative substrate for the spectroscopic interrogation of endometrial cancer

  2018cites this paper
• Using Intact Nuts and Near Infrared Spectroscopy to Classify Macadamia Cultivars

  2018cites this paper
• Prediction of meat quality traits in Nelore cattle by near-infrared reflectance spectroscopy.

  2018cites this paper
• Near infrared spectroscopy: A mature analytical technique with new perspectives - A review.

  2018cites this paper
• Multivariate approaches for stability control of the olive oil reference materials for sensory analysis - part I: framework and fundamentals.

  2018cites this paper
• Spectroscopy with computational analysis in virological studies: A decade (2006–2016)

  2017influential citation
• Calibration, standardization, and quantitative analysis of multidimensional fluorescence (MDF) measurements on complex mixtures (IUPAC Technical Report)

  2017cites this paper
• Classification of Fuel Blends Using Exploratory Analysis with Combined Data from Infrared Spectroscopy and Stable Isotope Analysis

  2017cites this paper
• A critical review of statistical calibration/prediction models handling data inconsistency and model inadequacy

  2016cites this paper