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基于空间相关碎裂的二维质谱的计算机模拟演示。

In Silico Demonstration of Two-Dimensional Mass Spectrometry Using Spatially Dependent Fragmentation.

机构信息

ASCDT, Senate House, University of Warwick, Coventry, United KingdomCV4 7AL.

Department of Chemistry, University of Warwick, Coventry, United KingdomCV4 7AL.

出版信息

J Am Soc Mass Spectrom. 2023 Mar 1;34(3):409-416. doi: 10.1021/jasms.2c00241. Epub 2023 Feb 6.

DOI:10.1021/jasms.2c00241
PMID:36744747
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9983000/
Abstract

Two-dimensional mass spectrometry (2DMS) allows for the analysis of complex mixtures of all kinds at high speed and resolution without data loss from isolation or biased acquisition, effectively generating tandem mass spectrometry information for all ions at once. Currently, this technique is limited to instruments utilizing an ion trap such as the Fourier transform ion cyclotron resonance or linear ion traps. To overcome this limitation, new fragmentation waveforms were used in either a temporal or spatial configuration, allowing for the application of 2DMS on a much wider array of instruments. A simulated example of a time-of-flight-based instrument is shown with the new waveforms, which allowed for the correlation of fragment ions to their respective precursors through the processing of the modulation of fragmentation intensity with a Fourier transform. This application indicated that 2D modulation and Fourier precursor/fragment intensity correlation are possible in any case where separation, either temporally or spatially, can be achieved, allowing 2DMS to be applied to almost every type of mass spectrometry instrument.

摘要

二维质谱(2DMS)允许在不损失分离或有偏差采集的数据的情况下,高速、高分辨率地分析各种复杂混合物,有效地为所有离子同时生成串联质谱信息。目前,该技术仅限于使用离子阱的仪器,如傅里叶变换离子回旋共振或线性离子阱。为了克服这一限制,新的碎裂波形被用于时间或空间配置中,从而可以将 2DMS 应用于更广泛的仪器。通过使用傅里叶变换处理碎裂强度的调制,对基于飞行时间的仪器进行了一个模拟示例,展示了新的波形,这允许通过碎裂强度调制的傅里叶变换来关联碎片离子与其各自的前体。该应用表明,只要能够实现分离(无论是时间上还是空间上),2D 调制和傅里叶前体/碎片强度相关性在任何情况下都是可能的,这使得 2DMS 几乎可以应用于每种类型的质谱仪器。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/063f/9983000/81a61c8796cf/js2c00241_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/063f/9983000/74d33804f11f/js2c00241_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/063f/9983000/a815aea791c0/js2c00241_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/063f/9983000/c787a9c2857d/js2c00241_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/063f/9983000/c5958d04c402/js2c00241_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/063f/9983000/16896fde7c60/js2c00241_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/063f/9983000/81a61c8796cf/js2c00241_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/063f/9983000/74d33804f11f/js2c00241_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/063f/9983000/a815aea791c0/js2c00241_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/063f/9983000/c787a9c2857d/js2c00241_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/063f/9983000/c5958d04c402/js2c00241_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/063f/9983000/16896fde7c60/js2c00241_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/063f/9983000/81a61c8796cf/js2c00241_0006.jpg

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