Abstract:

MassWorks calibrates the mass position and the mass spectral peak shape function, is a key factor for chieving high mass accuracy. When applied to the pesticide raw mass spectral date that acquired on the GC/MS system, we can achieve the high mass accuracy on unit mass spectrometers, the mass error is less than 10 mDa. Furthermore, the list of possible formulas can be further refined and greatly shortened through the Calibrated Line-shape Isotope Profile Search (CLIPS that is available in MassWorks), so we can exact identify the target and its fragments molecular formula. The new methed can provide accurate mass and exact identify pesticide residues on unit mass resolution mass spectrometers such GC/MS.

Key words: pesticide residues, accurate identify, new technology, Massworks

摘要：

利用Massworks软件对GC/MS采集的农药质谱图经过适当的校正后,可以在低分辨率质谱(GC/MS)上测定目标物的精确质量数,质量误差小于10 mDa;在精确质量数基础上,Massworks进一步利用其独特的谱图准确度功能,实现了对目标物及其碎片分子式的准确识别,从而建立了一项在低分辨率质谱(GC/MS)上准确定性农药残留的新方法。

关键词: 农药残留;定性;新技术;Massworks