Abstract

Consensus approach for Targeted identification of compounds using GC-MS

K K Bhagchandani, Senior Director, Advanced Chemistry Development Inc

With so many similar components and complexity of the samples it is always a challenge to identify the chemical compounds in a GC-MS with very high degree of confidence. Most of the times the approach researchers take is, to deconvolute the peak and search for the spectra to see which component (at that retention time) is this. But, this is not as easy as it sounds because there is complexity in the samples (we can’t treat all the data in the same way) which can results sometimes in two issues 1.The deconvolution doesn’t happen properly and 2.The match between the query spectra and the database hit may have False positive and false negative The idea is to perform the same process in two parallel and complementary manner; so that the researcher can cross check if the answers are matching with each other in both ways. This presentation will outline how with the new tools we can treat the data and search the spectra in different ways and combine the results together to arrive at a consensus to reduce the chances of wrong identification. The new integrated approach enables researchers in identifying o screening thousands of compound so that no stone is left unturned.