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MetaUniDec: High-Throughput Deconvolution of Native Mass Spectra.
Journal of the American Society for Mass Spectrometry ( IF 3.1 ) Pub Date : 2018-04-17 , DOI: 10.1007/s13361-018-1951-9
Deseree J Reid 1 , Jessica M Diesing 1 , Matthew A Miller 1 , Scott M Perry 1 , Jessica A Wales 1 , William R Montfort 1 , Michael T Marty 1
Affiliation  

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. Graphical abstract ᅟ.

中文翻译:

MetaUniDec:本机质谱的高通量反卷积。

天然质谱(MS)方法在学术和工业应用中的扩展都引起了对大型天然MS数据集分析的巨大需求。现有的软件工具不适合从完整的蛋白质和蛋白质复合物中对天然电喷雾质谱进行高通量反卷积。UniDec贝叶斯反卷积算法因其速度和鲁棒性而特别适合于高通量分析,但以前是针对单个光谱进行定制的。在这里,我们优化了UniDec,以进行大数据集的反卷积,分析和可视化。这个新的模块MetaUniDec围绕一种用于存储数据集的分层数据格式5(HDF5)格式,该数据集显着提高了速度,可移植性和文件大小。它还包括用于提高速度的代码优化,以及用于数据的可视化,交互和分析的新图形用户界面。为了演示MetaUniDec的实用性,我们使用该软件分析了带有小细菌血红素蛋白和大脂蛋白纳米圆片的自动碰撞电压斜坡。在增加碰撞激活后,细菌血红一氧化氮/氧结合(H-NOX)蛋白显示出结合血红素的离散损失,而纳米圆盘则显示出脂质和电荷的连续损失。通过使用MetaUniDec跟踪峰面积或质量随碰撞电压的变化,我们探索了超高质量范围Orbitrap质谱仪中碰撞活化的能量分布。图形摘要ᅟ。我们使用该软件来分析带有小细菌血红素蛋白和大脂蛋白纳米圆片的自动碰撞电压斜坡。在增加碰撞激活后,细菌血红一氧化氮/氧结合(H-NOX)蛋白显示出结合血红素的离散损失,而纳米圆盘则显示出脂质和电荷的连续损失。通过使用MetaUniDec跟踪峰面积或质量随碰撞电压的变化,我们探索了超高质量范围Orbitrap质谱仪中碰撞活化的能量分布。图形摘要ᅟ。我们使用该软件来分析带有小细菌血红素蛋白和大脂蛋白纳米圆片的自动碰撞电压斜坡。在增加碰撞激活后,细菌血红一氧化氮/氧结合(H-NOX)蛋白显示出结合血红素的离散损失,而纳米圆盘则显示出脂质和电荷的连续损失。通过使用MetaUniDec跟踪峰面积或质量随碰撞电压的变化,我们探索了超高质量范围Orbitrap质谱仪中碰撞活化的能量分布。图形摘要ᅟ。纳米光盘显示出脂质和电荷的连续损失。通过使用MetaUniDec跟踪峰面积或质量随碰撞电压的变化,我们探索了超高质量范围Orbitrap质谱仪中碰撞活化的能量分布。图形摘要ᅟ。纳米光盘显示出脂质和电荷的连续损失。通过使用MetaUniDec跟踪峰面积或质量随碰撞电压的变化,我们探索了超高质量范围Orbitrap质谱仪中碰撞活化的能量分布。图形摘要ᅟ。
更新日期:2018-04-17
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