Project Details A glossary of concepts and terms in chemometrics

Project No.:
Start Date:
01 July 2008
End Date:
01 December 2013


To provide a glossary of IUPAC-recommended concepts and terms for use by the chemometrics community.


Chemometrics has been defined (by the International Chemometrics Society) as “the science of relating measurements made on a chemical system or process to the state of the system via application of mathematical or statistical methods.” With the advent of analytical instrumentation that provides many data during the course of a measurement, and increased computing power to deal with those data, chemometrics has become a recognized sub-discipline within chemistry. It draws membership from statistics and mathematics through to spectroscopy, process control, environmental chemistry, and clinical chemistry. There are many text books, university courses, and two journals dedicated to the subject. The growth of chemometrics has seen terminology be coined in an ad hoc way, with often different groups giving their own terms and symbols to the same concepts (e.g. the matrices in principal components analysis). The sector is also fiercely independent and any attempt to codify terminology can only be done with the participation of all players. It is proposed to approach the problem via a public wiki site, following the lead of Kermit Murray’s project on mass spectrometry. The task group will post suggested definitions, and allow the community to comment and change (not indelibly). At the end of the consultation period, the task group will attempt to bring together the results and publish IUPAC recommendations.This project will have two face to face meetings, the first at the 11th conference on chemometrics in analytical chemistry (CAC2008) in July 2008, and the second at the General Assembly in Glasgow in 2009. All other work will be done by e-mail. This project addresses IUPAC strategic goals 2 (provide standard terminology) and 4 (facilitate effective communication in the international chemistry community)


> July 2008 – The task group met during CAC 2008 in Montpellier, France, on 2 July 2008 and an announcement about the project was made at a plenary session of the conference by BH. It was agreed that a short paper can be sent to journals editors, and posted on the ICS-L site. This will contain the philosophy of the approach to be taken, and will explain how members of the community can use the wiki. The editor of Analytica Chimica Acta offered to publish the paper as part of the proceedings of the conference.

> project announcement published in Chem. Int. Nov-Dec 2008

> October 2008 report update (pdf file – 13KB)

Conference presentation (CAC 2008, Montpellier), published in Analytica Chimica Acta. Available online 21 February 2009; doi:10.1016/j.aca.2009.02.020

> Nov 2013 – The outcome of this project will be integrated into chapter I of the Orange book, chapter on Metrology (see project 2012-007-1-500).

Project Completed

Last Update 2 Dec 2013