Informatics: Metabolomics

This Wednesday afternoon session on new research in informatics and metabolomics will be chaired by Xiaoyu Yang of NIST. It will be held in Ballroom 6CF on the upper level from 2:30 to 4:30 am.

Ricardo Silva of the Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Science at the University of California, San Diego, will be the first speaker. His talk, “Propagating Annotations of Molecular Networks Using in Silico Fragmentation,” describes how molecular networking can be used to improve the accuracy of in silico predictions through propagation of structural annotations, even when there is no match to a MS/MS spectrum in spectral libraries.

Next, Shuang Zhao of the University of Alberta Edmonton AB will speak on the “Construction and Application of a High-Resolution MS/MS Retention Time Library for Rapid Identification of Endogenous Metobolites in Metabolomics.” The talk will describe a study of the construction of an endogenous metabolite library of over 800 compounds containing molecular mass, experimental fragment ion spectrum (MS/MS) and additional retention time (RT) information. Jessica Prenni of Colorado State University in Fort Collins, Colorado, will present next with a talk titled “DataSet-Dependent Acquisition Enables Comprehensive Tandem Mass Spectrometry Coverage of Complex Samples.” The talk presents dataset-dependent MS/MS (DsDA), a novel integration of MS1 data processing and target prioritization to enable comprehensive MS/MS sampling.

Following Prenni, Aleksandr Smirnov of the University of North Carolina in Charlotte, North Carolina will present “ADAP-GC 4.0: Application of Non-Negative Matrix Factorization to Spectral Deconvolution of Gas Chromatography-Mass Spectrometry Metabolomics Data.” ADAP-GC 4.0 was developed within the framework of MZmine 2, an open-source and freely available software tool for preprocessing and analyzing MS data, and will soon be made publicly available.

The next presentation will be from Sajjan Mehta of the NIH West Coast Metabolomics Center at the University of California in Davis, California. “MassBank of North America: An Open-Access, Auto-Curating Mass Spectral Repository for Compound Identification” will explore the functionality of MoNA and how it can be used in combination with tools such as MS-DIAL, MS-FINDER and BinVestigate to form an efficient metabolomics workflow.

The final presentation will be given by Pier-Luc Plante of the Universite Laval Quebec QC. “Collisional Cross Section Prediction Directly from SMILES Using Deep Neural Network” proposes the use of the chemical SMILES, which contains information for the complete representation of a molecule, as the input for predicting the CCS values.