化学
微量气体
离子
碎片(计算)
质谱法
分析化学(期刊)
漂移管,漂移管
质子
不饱和度
色谱法
有机化学
核物理学
计算机科学
操作系统
物理
作者
Demetrios Pagonis,Kanako Sekimoto,J. A. de Gouw
标识
DOI:10.1007/s13361-019-02209-3
摘要
We have collected data on the proton-transfer reactions with H3O+ ions for trace gas detection into an online and publicly available library. The library allows users of proton-transfer-reaction mass spectrometry (PTR-MS) and selected-ion flow-tube mass spectrometry (SIFT-MS) to look up at which m/z a trace gas of interest is detected. Vice versa, the library also allows looking up what trace gas may have been responsible for a product ion detected in PTR-MS and SIFT-MS. Finally, the library may serve as a dataset for further research on calculating instrument sensitivity and product-ion fragmentation, improving identification and quantification of newly detectable compounds as advances in instrumentation continue. To demonstrate the utility of the library, we present a brief analysis of product-ion fragmentation. We show that oxygenated organic compounds exhibit trends in neutral loss according to their functionality, and that on average neutral losses decrease the carbon number and increase the extent of unsaturation of product ions. Graphical Abstract.
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