Defining and Detecting Complex Peak Relationships in Mass Spectral Data: The Mz.unity Algorithm.

ABSTRACT: Analysis of a single analyte by mass spectrometry can result in the detection of more than 100 degenerate peaks. These degenerate peaks complicate spectral interpretation and are challenging to annotate. In mass spectrometry-based metabolomics, this degeneracy leads to inflated false discovery rates, data sets containing an order of magnitude more features than analytes, and an inefficient use of resources during data analysis. Although software has been introduced to annotate spectral degeneracy, current approaches are unable to represent several important classes of peak relationships. These include heterodimers and higher complex adducts, distal fragments, relationships between peaks in different polarities, and complex adducts between features and background peaks. Here we outline sour

SUBMITTER: Mahieu NG 

PROVIDER: S-EPMC6427821 | biostudies-literature | 2016 Sep

REPOSITORIES: biostudies-literature