umu.sePublications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Multivariate characterization of polycyclic aromatic hydrocarbons using semi-empirical molecule orbital calculations and physical data
Umeå University, Faculty of Science and Technology, Chemistry.
Umeå University, Faculty of Science and Technology, Chemistry.
Umeå University, Faculty of Science and Technology, Chemistry.
Umeå University, Faculty of Science and Technology, Chemistry.
2003 (English)In: Chemosphere, Vol. 50, no 5, 627-37 p.Article in journal (Refereed) Published
Abstract [en]

Multivariate characterization of 60 polycyclic aromatic hydrocarbons (PAHs) was performed using data from literature and semi-empirical molecular orbital calculations. This dataset was analyzed by principal component analysis and projections to latent structures by means of partial least square. The PAHs were found to distribute in the chemical domain in several groups mainly governed by the number of aromatic rings and the number of five-membered rings. The multivariate model and training set was used to predict GC retention times on a non-polar column (DB-5). Using a 24 experimental design on the principal components of the chemical characterization model, a test set of PAHs was selected dependent on the distribution in the chemical domain of the PAHs. Such a test set is expected to improve selection of PAHs for future testing and modeling of both biological and chemical responses. Although the model of GC retention times was good, the precision was however not good enough for practical use.

Place, publisher, year, edition, pages
2003. Vol. 50, no 5, 627-37 p.
Keyword [en]
PAHs, GC retention times, Design, PLS, PCA, AM1
Identifiers
URN: urn:nbn:se:umu:diva-9223DOI: doi:10.1016/S0045-6535(02)00644-6OAI: oai:DiVA.org:umu-9223DiVA: diva2:148894
Available from: 2008-03-12 Created: 2008-03-12 Last updated: 2011-01-13Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Kitti, AnnaTysklind, Mats
By organisation
Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 49 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf