Accelerated Simulation Study of Space Charge Effects in Quadrupole Ion Traps Using GPU Techniques

被引：28

作者：

Xiong, Xingchuang ^{[1
,2
]}

Xu, Wei ^{[1
,3
]}

Fang, Xiang ^{[2
]}

Deng, Yulin ^{[1
]}

Ouyang, Zheng ^{[3
,4
]}

机构：

[1] Beijing Inst Technol, Sch Life Sci, Beijing 100081, Peoples R China

[2] Natl Inst Metrol, Beijing 100013, Peoples R China

[3] Purdue Univ, Weldon Sch Biomed Engn, W Lafayette, IN 47907 USA

[4] Purdue Univ, Ctr Analyt Instrumentat Dev, W Lafayette, IN 47907 USA

来源：

JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY | 2012年 / 23卷 / 10期

基金：

美国国家科学基金会;

关键词：

Space charge effects; Quadrupole ion trap; Ion trajectory simulation; Parallel computing; GPU; TRANSFORM MASS-SPECTROMETRY; RADIO-FREQUENCY; ELECTROSPRAY IONIZATION; STATISTICAL PROPERTIES; BUFFER GAS; PERFORMANCE; EXCITATION; MOTION; CELL; CAPABILITIES;

D O I：

10.1007/s13361-012-0448-1

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

Space charge effects play important roles in the performance of various types of mass analyzers. Simulation of space charge effects is often limited by the computation capability. In this study, we evaluate the method of using graphics processing unit (GPU) to accelerate ion trajectory simulation. Simulation using GPU has been compared with multi-core central processing unit (CPU), and an acceleration of about 390 times have been obtained using a single computer for simulation of up to 10(5) ions in quadrupole ion traps. Characteristics of trapped ions can be investigated at detailed levels within a reasonable simulation time. Space charge effects on the trapping capacities of linear and 3D ion traps, ion cloud shapes, ion motion frequency shift, mass spectrum peak coalescence effects between two ion clouds of close m/z are studied with the ion trajectory simulation using GPU.

引用

页码：1799 / 1807

页数：9

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