Presentation Schedule

Thursday, June 7^th

Automated Deformulation of LCMS and GCMS Data Through Database Searching
Anne Marie Smith, Richard Lee, Artsiom Piatrouski, Andrey Paramonov, Vitaly Lashin

Abstract: As the capabilities of mass spectrometers (MS) progress with improved resolution and mass accuracy, the demand for analysis of samples that are more complex have emerged. Some of the sample complexity can be reduced with the use of chromatography; however, co-elution of components is nearly unavoidable.

While the use of MS instruments with greater capabilities can be used to more accurately determine elemental composition of components, this still lacks structural information. Here we describe an extension of a new chromatographic deconvolution algorithm based on ion threads to show components throughout the sample analysis while automatically searching databases to aid in structure identification.

Unique Users Initiated Biotransformation Reactions for Analysis of Xenobiotic Metabolism
Richard Lee, Anne Marie Smith, Rytis Kubilius, Vitaly Lashin, Alexandre Sakarov

Abstract: Typical analysis of examining xenobiotic metabolism studies involves the use of liquid chromatography coupled to a high resolution mass spectrometer. There are a number of strategies involved for processing this type of data using native vendor software and other 3rd party solutions. These often include the use of mass defect filtering, isotope matching, inclusion/exclusion lists and may involve a database of known established Phase 1 and Phase 2 biotransformations rules to determine the presence of these components. However, there are challenges when uncommon biotransformations are present in the biological system which are often overlooked. Here, we present a method for users to input unique/uncommon metabolic reactions via a structure design system.