June 1, 2008, ACD/Labs Mass Spectrometry Software Symposium (ASMS) 2008, Denver, CO, USA

Information Extraction from Full-Scan LC/MS Data using Isotope Patterns

Graham A. McGibbon, ACD/Labs

Abstract

IntelliXtract provides users with an extremely powerful data processing algorithm that helps analyze hyphenated mass spectrometry data for many types of samples. Whether you must find a few compounds or many, and with exquisite sensitivity or not, the software facilitates your ability to ignore the noise and background distractions and focus on the extract components by providing peak tags to automatically label the features of significance. IntelliXtract uses mass differences and abundances to recognize and peak tag adducts and isotope clusters of entire datasets, which can be filtered for simpler interpretation.

A new investigational version of software for LC-MS data processing was created and used to examine accurate mass datasets, extracting all the important and relevant components within each dataset. Of interest in the present study was the mass difference between the peak assigned as the '12C' peak and its adjacent peak, denoted as '13C'. The resultant mass differences were plotted against retention time and examined for correlations with expected structures. This 'mass difference' can be used as the only filter or together with other filters, e.g., potential modification labels and mass or retention time values. The mass difference value can be exported and used to assess the potential chemical formulae of components in accurate mass datasets and to examine the dataset as a whole. In addition, we will present the possibilities to extract and to compare component spectra following IntelliXtract processing.

Download the presentation in Adobe Acrobat format (1.7 Mb PDF file).

Relevant Products: ACD/Method Development Suite for LC/MS

Relevant Solution: Solutions for Chromatography