MetaUniDec: High-Throughput Deconvolution of Native Mass Spectra

Deseree J. Reid, Jessica M. Diesing, Matthew A. Miller, Scott M. Perry, Jessica A. Wales, William "Bill" Montfort, Michael T. Marty

Research output: Contribution to journalArticlepeer-review

22 Scopus citations

Abstract

The expansion of native mass spectrometry (MS) methods for both academic and industrial applications has created a substantial need for analysis of large native MS datasets. Existing software tools are poorly suited for high-throughput deconvolution of native electrospray mass spectra from intact proteins and protein complexes. The UniDec Bayesian deconvolution algorithm is uniquely well suited for high-throughput analysis due to its speed and robustness but was previously tailored towards individual spectra. Here, we optimized UniDec for deconvolution, analysis, and visualization of large data sets. This new module, MetaUniDec, centers around a hierarchical data format 5 (HDF5) format for storing datasets that significantly improves speed, portability, and file size. It also includes code optimizations to improve speed and a new graphical user interface for visualization, interaction, and analysis of data. To demonstrate the utility of MetaUniDec, we applied the software to analyze automated collision voltage ramps with a small bacterial heme protein and large lipoprotein nanodiscs. Upon increasing collisional activation, bacterial heme-nitric oxide/oxygen binding (H-NOX) protein shows a discrete loss of bound heme, and nanodiscs show a continuous loss of lipids and charge. By using MetaUniDec to track changes in peak area or mass as a function of collision voltage, we explore the energetic profile of collisional activation in an ultra-high mass range Orbitrap mass spectrometer.

Original languageEnglish (US)
Pages (from-to)118-127
Number of pages10
JournalJournal of the American Society for Mass Spectrometry
Volume30
Issue number1
DOIs
StatePublished - Jan 1 2019

Keywords

  • Collision-induced dissociation
  • Deconvolution
  • Heme proteins
  • Nanodiscs
  • Native mass spectrometry

ASJC Scopus subject areas

  • Structural Biology
  • Spectroscopy

Fingerprint Dive into the research topics of 'MetaUniDec: High-Throughput Deconvolution of Native Mass Spectra'. Together they form a unique fingerprint.

Cite this