MetaUniDec: High-Throughput Deconvolution of Native Mass Spectra
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 pr...
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| Veröffentlicht in: | Journal of the American Society for Mass Spectrometry 2019-01, Vol.30 (1), p.118-127 |
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| creator | Reid, Deseree J. Diesing, Jessica M. Miller, Matthew A. Perry, Scott M. Wales, Jessica A. Montfort, William R. Marty, Michael T. |
| description | 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.
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| doi_str_mv | 10.1007/s13361-018-1951-9 |
| format | Article |
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Graphical abstract
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Graphical abstract
ᅟ</description><subject>Analytical Chemistry</subject><subject>Bayesian analysis</subject><subject>Bioinformatics</subject><subject>Biotechnology</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Datasets</subject><subject>Deconvolution</subject><subject>Electric potential</subject><subject>Focus: Honoring Carol V. 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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.
Graphical abstract
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| source | Springer Nature - Complete Springer Journals |
| subjects | Analytical Chemistry Bayesian analysis Bioinformatics Biotechnology Chemistry Chemistry and Materials Science Datasets Deconvolution Electric potential Focus: Honoring Carol V. Robinson's Election to the National Academy of Sciences: Research Article Format Graphical user interface Industrial applications Ions Lipids Mass spectra Mass spectrometry Mass spectroscopy Nitric oxide Organic Chemistry Proteins Proteomics Ramps Software Software development tools Visualization |
| title | MetaUniDec: High-Throughput Deconvolution of Native Mass Spectra |
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