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Application of comprehensive two‐dimensional gas chromatography mass spectrometry and different types of data analysis for the investigation of cigarette particulate matter
Author(s) -
Gröger Thomas,
Welthagen Werner,
Mitschke Stefan,
Schäffer Marion,
Zimmermann Ralf
Publication year - 2008
Publication title -
journal of separation science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.72
H-Index - 102
eISSN - 1615-9314
pISSN - 1615-9306
DOI - 10.1002/jssc.200800340
Subject(s) - particulates , feature selection , pattern recognition (psychology) , partial least squares regression , principal component analysis , artificial intelligence , multivariate statistics , mass spectrometry , cigarette smoke , feature (linguistics) , chemistry , chromatography , computer science , statistics , mathematics , toxicology , linguistics , philosophy , organic chemistry , biology
In tobacco research, the comparison of different tobacco blends as well as the puff‐dependent behaviour of cigarettes is a matter of particular interest. For the investigation of smoke characteristics, GC×GC offers different ways for data analysis, namely, compound target analysis, automated peak‐based compound classification and comprehensive pixel‐based data analysis. This study will show the application as well as the pros and cons of these types of data analysis for very complex matrices like cigarette particulate matter. In addition, new aspects about the recently discovered puff‐dependent behaviour of compounds in cigarette smoke will be presented. Automated peak‐based compound classification including mass spectrometric pattern recognition is used for the classification of tobacco particulate matter samples and the puff‐dependent investigation of different compound classes. This compound group specific analysis is further reinforced by applying an even more comprehensive pixel‐based analysis. This kind of analysis is used to generate fingerprints of different types of cigarettes. The combination of fast feature reduction methods like analysis of variance (ANOVA) and t ‐test with multivariate feature transformation methods like partial least squares discriminate analysis (PLSDA) for feature selection provides a powerful tool for a detailed inspection of different types of cigarettes.