Vis enkel innførsel

dc.rights.licenseCopyright law does not apply to Environmental Health Perspectives, which falls within the public domain.en_US
dc.contributor.authorIngvar, Eide
dc.contributor.authorNeverdal, Gunhild
dc.contributor.authorThorvaldsen, Bodil
dc.contributor.authorGrung, Bjørn
dc.contributor.authorKvalheim, Olav Martin
dc.date.accessioned2016-06-22T13:40:34Z
dc.date.available2016-06-22T13:40:34Z
dc.date.issued2002-12
dc.PublishedEnvironmental Health Perspectives 2002, 110:985-988eng
dc.identifier.issn0091-6765en_US
dc.identifier.urihttps://hdl.handle.net/1956/12168
dc.description.abstractWe describe the use of pattern recognition and multivariate regression in the assessment of complex mixtures by correlating chemical fingerprints to the mutagenicity of the mixtures. Mixtures were 20 organic extracts of exhaust particles, each containing 102-170 individual compounds such as polycyclic aromatic hydrocarbons (PAHs), nitro-PAHs, oxy-PAHs, and saturated hydrocarbons. Mixtures were characterized by full-scan GC-MS (gas chromatography-mass spectrometry). Data were resolved into peaks and spectra for individual compounds by an automated curve resolution procedure. Resolved chromatograms were integrated, resulting in a predictor matrix that was used as input to a principal component analysis to evaluate similarities between mixtures (i.e., classification). Furthermore, partial least-squares projections to latent structures were used to correlate the GC-MS data to mutagenicity, as measured in the Ames Salmonella assay (i.e., calibration). The best model (high r2 and Q2) identifies the variables that co-vary with the observed mutagenicity. These variables may subsequently be identified in more detail. Furthermore, the regression model can be used to predict mutagenicity from GC-MS chromatograms of other organic extracts. We emphasize that both chemical fingerprints as well as detailed data on composition can be used in pattern recognition.en_US
dc.language.isoengeng
dc.publisherThe National Institute of Environmental Health Sciencesen_US
dc.titleToxicological evaluation of complex mixtures by pattern recognition: Correlating chemical fingerprints to mutagenicityen_US
dc.typeJournal article
dc.date.updated2016-04-07T08:15:54Z
dc.description.versionpublishedVersionen_US
dc.identifier.cristin399634
dc.subject.nsiVDP::Matematikk og Naturvitenskap: 400::Kjemi: 440en_US


Tilhørende fil(er)

Thumbnail

Denne innførselen finnes i følgende samling(er)

Vis enkel innførsel