Related presentations, posters, and scientific talks from this event have been posted here for your reference. Please click the associated link to download.
| Title | Author | Link |
|---|---|---|
| ACD/Labs Announces ACD/MS Workbook Suite at ASMS 2012 | ACD/Labs | ACD/Labs Announces ACD/MS Workbook Suite at ASMS 2012 - May 2012 |
| ACD/Labs Expands Collection of Available of Wiley MS Databases | ACD/Labs | ACD/Labs Expands Collection of Available of Wiley MS Databases - May 2012 |
Oh Canada! It's our home and native land so we're excited to be participating in the 60th Anniversary ASMS in Vancouver!
We'll be introducing the next generation of our software for advanced LC/MS and GC/MS data interpretation and data management— ACD/Spectrus MS Workbook Suite! With MS Workbook Suite you can process data from most instruments using one piece of software; apply tools for component extraction and characterization; then build fully searchable libraries of mass spectra complete with associated data and assignments. See a demo at the conference, and learn more about how MS Workbook Suite enables a variety of solutions for small molecule pharmaceutical research, forensics, food analysis and safety, and environmental monitoring.
Follow @acdlabs on Twitter for updates leading up to and at the conference.
Booth # 79
Join us on Monday, May 21, 2012, for ACD/Labs' Breakfast Seminar.
Title: Data Processing with Automated Structure Assignment for Metabolite Identification
Authors: Graham A. McGibbon; Vitaly Lashin; Lorne Fell; Alexey Aminov
Abstract: View Abstract
Interpreting raw mass spectrometry data to identify metabolites is a vital part of recognizing metabolic 'soft spots' of new chemical entities aiding early drug discovery chemistry and of elucidating biotransformation pathways for drug candidates in pharmaceutical development. In metabolite identification studies, determining structures via review of spectra and subsequent information management have become the bottlenecks in the process since data acquisition has been automated to a great extent by advances in instrumentation and software. Mass and, to varying extents, elemental composition assessment is improving, but software that could effectively handle chemical structures to aid mass spectrometry data interpretation and results documenting would be a significant boon. This work describes a new software approach to automated structure assignment for metabolite identification.
Title: Workflow Improvements in the Use and Evaluation of MS Databases
Authors: Lorne Fell; Vitaly Lashin; Jonathon Nielson; Graham A. McGibbon
Abstract: View Abstract
As a mature market, LC/MS and GC/MS systems increasingly depend on software applications as much or more than instrumentation to provide time-saving new capabilities. Applications that enable searching of GC/MS spectra against individual libraries of mass spectra to help identify the components of mixtures have proven their worth in a myriad of settings, including analyzing water, food, flavour, fragrance, and forensic samples. The standard GC/MS spectral library searching of most programs act in a linear fashion where one spectra matches one or several spectra in a single library or database. Databases are constantly appearing evolving, with both public and commercial specialty databases, becoming more numerous and adding content. J.H. Wiley offers prime examples of such improvements and advances. New capabilities were created for the just introduced IXCR software application (ACD/Labs) and used to automatically process GC/MS data from different vendor systems. The application employed an automated tool that deconvoluted MS spectra from each datafile and searched those against several different spectral libraries or databases. Matches from multiple databases along with standard metrics were consolidated automatically into reports. An option to save deconvoluted spectra separately was used to create a custom spectral library.
