摘要
本文实现了一种基于"模型峰"的气相色谱-质谱(GC-MS)数据提纯算法,用于从GC-MS原始数据中提取各独立成分"干净"的谱图.算法中,首先利用质量色谱峰的高度从离子质量色谱图中预检出目标化合物的模型峰;然后对预检出的模型峰进行保留时间的校正,得到模型峰精确的保留时间;接着进行谱峰尖锐度的判定,得到目标化合物最终的模型峰.随后,基于所得到的目标化合物模型峰,比较每个离子质量色谱图与模型峰在保留时间和峰形上的相似度,决定该离子是否属于此模型峰.将所有具有相同保留时间和峰形的离子提取出来后,采用最小二乘法,得到各个独立的质谱峰的强度,组合成一张新的质谱图,从而获得目标化合物"干净"的谱图.最后,将10种有机酸混合进行实验,利用"模型峰"算法进行实验数据提纯,其结果验证了该算法的提纯效果与NIST 05自带退卷积软件AMDIS提纯效果一致.
Based on the ＂model peak＂,an algorithm for extracting individual component spectra from gas chromatography-mass spectrometry（GC-MS） data files was presented in this paper.In the algorithm,the ＂pre-model peak＂ was first selected from ion chromatograms based on the height of ion chromatograms peak.Then,the precise maximum retention time of the model peak was obtained by correcting the retention time of the pre-model peak and the average sharpness of the peak was used to determine the final model peak of the target composite.Each ion chromatogram was compared with the model peak of the target composite in the maximum retention time and the peak shape to decide whether the ion belonged to the model peak.After all the ions with the same retention time and peak shape were extracted,individual mass spectral peak abundance profiles were integrated to produce a ＂purified＂ spectrum with the least square method.Mixed samples with 10 kinds of organic acid were tested with the proposed model peak algorithm,and data extraction results show that its extraction effectiveness coincides with that of the AMDIS software included in NIST 05 used for de-convolution.
出处
《纳米技术与精密工程》
EI
CAS
CSCD
2011年第2期152-156,共5页
Nanotechnology and Precision Engineering
基金
教育部博士点基金资助项目(20090032110053)
