ASMS

Booth #: 52

Title: Screening Foods for Unknown Chemical Contaminants by Non-Targeted LC/MSⁿ Analysis
Authors: Timothy R. Croley¹; Kevin D. White¹; Jon Wong¹; John H. Callahan¹; Steve Musser¹; Margaret Antler²; Vitaly Lashin²; Graham A. Mcgibbon^2
1US FDA, College Park, MD; ²ACD/Labs, Toronto, ON
Date: Thursday May 27^th, 10:10 AM
Location: Hall 2

Abstract: Consumers desire more variety of foods year round, increasing food importation and making routine food surveillance challenging. The increasing number of food-related outbreaks and cases of food adulteration further exacerbates these challenges, requiring rapid and accurate identification. Typically screening utilizes target-based approaches; however, the target list is unable to cover the breadth of potential contaminants. In addition, libraries and databases of LC/MSⁿ spectra are less comprehensive than those for GC/MS. To minimize these shortcomings, high-resolution mass spectrometry was utilized with an automated software algorithm to process LC/MSⁿ chromatograms and extract out salient data. Analytes outside of the target list can be queried against any database and the software’s formula generation algorithm can be utilized to support compound identification.

Abstract #: ThP 545
Title: Creation and Utility of a Large Mass Spectral Library in Hardware Independent Format
Authors: A. McGibbon¹; Andrey Paramonov²; Vitaly Lashin²; Bernd U. Berger³; Graeme Whitley^4
1ACD/Labs, Toronto, Canada; ²ACD/Labs (Ltd), Moscow, Russia; ³John Wiley & Sons, Inc., Weinheim, Germany; ⁴Wiley-Blackwell, Hoboken, NJ
Date: Thursday, May 27th, 10:30–11:45, 12:15–2:30

Abstract:Searchable mass spectral libraries are a mainstay for the identification of components detected using GC/MS with electron ionization. For over 10 years, scientists have had the ability to create their own custom spectral libraries containing mass spectra from a wide range of instruments, and also NMR, UV, IR, and other curves using ACD/Labs spectral database software. Wiley, meanwhile, have amassed their largest mass spectral library consisting of over 796,000 mass spectra, with searchable structures for more than 746,000 of them. Having this data accessible in ACD/Labs hardware independent format would offer value for a variety of analyses; however, the creation of such a large library represented a significant technical challenge.