Average mass scan of the total ion chromatogram versus percentage chemical composition in multivariate statistical comparison of complex volatile mixtures
Autor(a) principal: | |
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Data de Publicação: | 2010 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Journal of the Brazilian Chemical Society (Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532010001200020 |
Resumo: | The analysis of complex volatile mixtures by gas chromatography-mass spectrometry (GC-MS) is a time-consuming process. It involves separation and identification of the components based on their retention times and fragmentation patterns, followed by determination of their relative percentages from integration of their peak areas. Herein we show that multivariate statistical analysis of the relative abundances of the m/z values obtained from the average mass scans (AMS) of the complex mixture is a faster and potentially more reliable method of assessing these mixtures. To achieve this, 15 model complex mixtures, were prepared comprising varying amounts of 10 different constituents. The AMS profile and chemical composition of each mixture were compared to one another using agglomerative hierarchical cluster analysis and principal component analysis. The results obtained strongly suggest that multivariate statistical analysis of AMS profiles is a promising, time saving and reliable tool for analyzing complex volatile mixtures, in particular essential oils. |
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Journal of the Brazilian Chemical Society (Online) |
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Average mass scan of the total ion chromatogram versus percentage chemical composition in multivariate statistical comparison of complex volatile mixturesgas chromatography-mass spectrometrymultivariate statistical analysiscomplex mixturesaverage mass scanpercentage compositiontotal ion chromatogramThe analysis of complex volatile mixtures by gas chromatography-mass spectrometry (GC-MS) is a time-consuming process. It involves separation and identification of the components based on their retention times and fragmentation patterns, followed by determination of their relative percentages from integration of their peak areas. Herein we show that multivariate statistical analysis of the relative abundances of the m/z values obtained from the average mass scans (AMS) of the complex mixture is a faster and potentially more reliable method of assessing these mixtures. To achieve this, 15 model complex mixtures, were prepared comprising varying amounts of 10 different constituents. The AMS profile and chemical composition of each mixture were compared to one another using agglomerative hierarchical cluster analysis and principal component analysis. The results obtained strongly suggest that multivariate statistical analysis of AMS profiles is a promising, time saving and reliable tool for analyzing complex volatile mixtures, in particular essential oils.Sociedade Brasileira de Química2010-12-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532010001200020Journal of the Brazilian Chemical Society v.21 n.12 2010reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0103-50532010001200020info:eu-repo/semantics/openAccessRadulović,Niko S.Blagojević,Polina D.Skropeta,Danielleeng2010-12-16T00:00:00Zoai:scielo:S0103-50532010001200020Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2010-12-16T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
Average mass scan of the total ion chromatogram versus percentage chemical composition in multivariate statistical comparison of complex volatile mixtures |
title |
Average mass scan of the total ion chromatogram versus percentage chemical composition in multivariate statistical comparison of complex volatile mixtures |
spellingShingle |
Average mass scan of the total ion chromatogram versus percentage chemical composition in multivariate statistical comparison of complex volatile mixtures Radulović,Niko S. gas chromatography-mass spectrometry multivariate statistical analysis complex mixtures average mass scan percentage composition total ion chromatogram |
title_short |
Average mass scan of the total ion chromatogram versus percentage chemical composition in multivariate statistical comparison of complex volatile mixtures |
title_full |
Average mass scan of the total ion chromatogram versus percentage chemical composition in multivariate statistical comparison of complex volatile mixtures |
title_fullStr |
Average mass scan of the total ion chromatogram versus percentage chemical composition in multivariate statistical comparison of complex volatile mixtures |
title_full_unstemmed |
Average mass scan of the total ion chromatogram versus percentage chemical composition in multivariate statistical comparison of complex volatile mixtures |
title_sort |
Average mass scan of the total ion chromatogram versus percentage chemical composition in multivariate statistical comparison of complex volatile mixtures |
author |
Radulović,Niko S. |
author_facet |
Radulović,Niko S. Blagojević,Polina D. Skropeta,Danielle |
author_role |
author |
author2 |
Blagojević,Polina D. Skropeta,Danielle |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Radulović,Niko S. Blagojević,Polina D. Skropeta,Danielle |
dc.subject.por.fl_str_mv |
gas chromatography-mass spectrometry multivariate statistical analysis complex mixtures average mass scan percentage composition total ion chromatogram |
topic |
gas chromatography-mass spectrometry multivariate statistical analysis complex mixtures average mass scan percentage composition total ion chromatogram |
description |
The analysis of complex volatile mixtures by gas chromatography-mass spectrometry (GC-MS) is a time-consuming process. It involves separation and identification of the components based on their retention times and fragmentation patterns, followed by determination of their relative percentages from integration of their peak areas. Herein we show that multivariate statistical analysis of the relative abundances of the m/z values obtained from the average mass scans (AMS) of the complex mixture is a faster and potentially more reliable method of assessing these mixtures. To achieve this, 15 model complex mixtures, were prepared comprising varying amounts of 10 different constituents. The AMS profile and chemical composition of each mixture were compared to one another using agglomerative hierarchical cluster analysis and principal component analysis. The results obtained strongly suggest that multivariate statistical analysis of AMS profiles is a promising, time saving and reliable tool for analyzing complex volatile mixtures, in particular essential oils. |
publishDate |
2010 |
dc.date.none.fl_str_mv |
2010-12-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532010001200020 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532010001200020 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/S0103-50532010001200020 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
dc.source.none.fl_str_mv |
Journal of the Brazilian Chemical Society v.21 n.12 2010 reponame:Journal of the Brazilian Chemical Society (Online) instname:Sociedade Brasileira de Química (SBQ) instacron:SBQ |
instname_str |
Sociedade Brasileira de Química (SBQ) |
instacron_str |
SBQ |
institution |
SBQ |
reponame_str |
Journal of the Brazilian Chemical Society (Online) |
collection |
Journal of the Brazilian Chemical Society (Online) |
repository.name.fl_str_mv |
Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ) |
repository.mail.fl_str_mv |
||office@jbcs.sbq.org.br |
_version_ |
1750318171570569216 |