HTC-15 - Abstract

Abstract Title: Comparative Analysis in GCxGC/MS: Detection and Identification of Co-Eluting Unknowns
Abstract Type: Poster
Session Choice: Advanced Analysis of Food and Beverages
Presenter Name: Dr Marco Ruijken
Company/Organisation: MsMetrix
Country: Netherlands

Abstract Information :

Comprehensive GCxGC/MS is a technique having superior separation capabilities compared to 1-dimensional GC/MS, but co-elution or near co-elution still might occur, especially in complicated matrices or in certain type of applications. Deconvolution algorithms based on the Total Ion Current (TIC) will not be able to discriminate between two or more components that are closely eluting. Visualization will in general not help the user very much, as the combined TIC often resembles the shape of a very pure peak.

New deconvolution methods based on the shape of the underlying fragmentation ions have been developed. Using this approach it will be possible to apply a true deconvolution on all peaks in the sample data file, giving rise to an increased number of detected and identified components.

Special attention will be given to what is called Comparative Analysis, a fast method to detect the differences between two samples only, e.g. when comparing a new batch versus a reference batch. The proposed algorithm for deconvolution in the case of Comparative Analysis has a unique feature; it allows for the detection of small differential impurities exactly co-eluting with larger unchanged peaks.

Technical details of the algorithms will be explained and examples will be given from applications like Food Analysis, Product Control in Flavor & Fragrance industry and from Petrochemical industry.