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IUPAC Glossary of Chemometric Terms and Concepts

Jul 16, 2008

Nomenclature has been a subject of some discussion within the chemometrics community, such as on the list ICS-L. I recall exchanges dealing with the definition of various terms such as “factor,” “latent variable,” and “principal component.” Its clear that we don’t all use these terms in exactly the same way. For the most part, this doesn’t bother me. Authors should be free to use terms as they wish provided that they define them unambiguously in their text.

However, it would be useful for the community to have a set of generally agreed upon definitions for commonly used terms and concepts. Enter IUPAC, the International Union of Pure and Applied Chemistry. I remember first hearing of IUPAC when I was an undergrad learning organic chemistry. Learning the IUPAC names for compounds was always straightforward as they were very systematic. This was in contrast to learning common names, which, it seemed at times, were pretty much random.

Professor D. Brynn Hibbert, of the University of New South Wales, has received funding for a small IUPAC project to develop a glossary of concepts and terms in chemometrics. He presented a brief introduction to this project at CAC-2008. His collaborators on this include Professor Pentti Minkkinen, Lappeenranta University of Technology, Dr. Klaas Faber, Chemometry Consultancy, and myself.

The initial project goal is to establish the scope of the problem, and to develop a draft glossary and a consultation process. To do this we plan to set up a “wiki” where members of the community could edit terms or add new ones. We’ve had several offers of existing glossaries which could be used to populate the wiki initially. We’ll do that and then let everybody have at it. The wiki software will keep track of all the edits submitted, so we’ll know what terms are particularly contentious. Once it has settled down, the project team will create a consensus list for eventual presentation to IUPAC.

An IUPAC glossary would make it easier for authors as they could simply state that they will adhere to IUPAC definitions, and thus not have to define terms further. But perhaps more importantly, it would make things easier for students of chemometrics, who could learn a common set of terms and then only have to worry about the exceptions as they come up. Ultimately, it should be good for the field of chemometrics.

It’s Eigenvector’s job to get the wiki set up. I’ll let you know when it becomes available.