Dynamic Time-Warping Correction for Shifts in Ultrahigh Resolving Power Ion Mobility Spectrometry and Structures for Lossless Ion Manipulations.
Dynamic Time-Warping Correction for Shifts in Ultrahigh Resolving Power Ion Mobility Spectrometry and Structures for Lossless Ion Manipulations.
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DOI：
10.1021/jasms.1c00005
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发表时间：
2021-04-07
影响因子：
3.2
通讯作者：
Ibrahim YM
中科院分区：
文献类型：
--
作者：
Hollerbach AL;Conant CR;Nagy G;Monroe ME;Gupta K;Donor M;Giberson CM;Garimella SVB;Smith RD;Ibrahim YM
离子迁移谱（IMS）分离之间的到达时间偏移的检测可以限制可实现的分辨能力（Rp），特别是当多个分离被求和或平均时，如通常在IMS中实践的。这样的变化在较高的Rp测量中可以是明显的，并且在用于无损离子操纵（SLIM）IMS的长路径长度行波结构中特别明显，这是由于它们通常长得多的分离时间。在这里，我们探索数据处理方法，采用单值对齐（SVA）和非线性动态时间弯曲（DTW），以纠正IMS分离之间的变化，如由于压力波动，使更有效的频谱总和，以提高Rp和低强度物种的检测。对于多通道SLIM IMS分离，其中窄迁移率范围测量的到达时间可以延长到几秒钟，SVA方法有效地校正了这种变化，并显著提高了总分离的Rp。然而，SVA对于宽迁移率范围的分离效果要差得多，例如用多级SLIM IMS获得的分离。观察到离子到达时间的变化与小的压力变化相关，通常约0.6%的相对到达时间偏移，足以导致总分离的Rp损失。方法的比较表明，DTW对齐执行类似于SVA时，在一个狭窄的流动性范围内使用，但显着更好（提供更窄的峰和更高的信号强度）的宽的流动性范围的数据。我们发现，DTW的方法增加了RP高达115%的测量，其中50 IMS分离超过2秒的总和。我们得出结论，DTW是上级的超高分辨率宽迁移率范围SLIM IMS分离的SVA，并导致有效的Rp的大幅改善，校正离子到达时间的变化，无论原因，以及提高低丰度物种的可检测性。我们的工具可公开用于通用离子迁移率格式（.UIMF）和文本（.txt）文件。
Detection of arrival time shifts between ion mobility spectrometry (IMS) separations can limit achievable resolving power (Rp), particularly when multiple separations are summed or averaged, as commonly practiced in IMS. Such variations can be apparent in higher Rp measurements and are particularly evident in long path length traveling wave structures for lossless ion manipulations (SLIM) IMS due to their typically much longer separation times. Here, we explore data processing approaches employing single value alignment (SVA) and nonlinear dynamic time warping (DTW) to correct for variations between IMS separations, such as due to pressure fluctuations, to enable more effective spectrum summation for improving Rp and detection of low-intensity species. For multipass SLIM IMS separations, where narrow mobility range measurements have arrival times that can extend to several seconds, the SVA approach effectively corrected for such variations and significantly improved Rp for summed separations. However, SVA was much less effective for broad mobility range separations, such as obtained with multilevel SLIM IMS. Changes in ions’ arrival times were observed to be correlated with small pressure changes, with approximately 0.6% relative arrival time shifts being common, sufficient to result in a loss of Rp for summed separations. Comparison of the approaches showed that DTW alignment performed similarly to SVA when used over a narrow mobility range but was significantly better (providing narrower peaks and higher signal intensities) for wide mobility range data. We found that the DTW approach increased Rp by as much as 115% for measurements in which 50 IMS separations over 2 s were summed. We conclude that DTW is superior to SVA for ultra-high-resolution broad mobility range SLIM IMS separations and leads to a large improvement in effective Rp, correcting for ion arrival time shifts regardless of the cause, as well as improving the detectability of low-abundance species. Our tool is publicly available for use with universal ion mobility format (.UIMF) and text (.txt) files.
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影响因子：
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影响因子：
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发表时间：
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影响因子：
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