从质谱中提取簇分布：同位素拟合

Extracting cluster distributions from mass spectra: IsotopeFit.

作者信息

Ralser Stefan, Postler Johannes, Harnisch Martina, Ellis Andrew M, Scheier Paul

机构信息

Institut für Ionenphysik und Angewandte Physik, Universität Innsbruck, Technikerstr. 25/3, A-6020 Innsbruck, Austria.

Department of Chemistry, University of Leicester, University Road, Leicester LE1 7RH, United Kingdom.

出版信息

Int J Mass Spectrom. 2015 Mar 15;379:194-199. doi: 10.1016/j.ijms.2015.01.004.

DOI:10.1016/j.ijms.2015.01.004

PMID:26109907

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC4461193/

Abstract

The availability of high resolution mass spectrometry in the study of atomic and molecular clusters opens up challenges for the interpretation of the data. In complex systems each resolved mass peak may contain contributions from multiple species because of the isotope structure of constituent elements and because a multitude of different types of clusters with different compositions are present. A computational procedure which can help to identify a specific cluster from this complex dataset and quantify its relative abundance would be extremely helpful to many who work in this field. Here some new software designed for this purpose, known as IsotopeFit, is described.

摘要

高分辨率质谱在原子和分子团簇研究中的应用给数据解读带来了挑战。在复杂系统中，由于组成元素的同位素结构以及存在多种不同组成类型的团簇，每个分辨出的质量峰可能包含多种物种的贡献。一种能够帮助从这个复杂数据集中识别特定团簇并量化其相对丰度的计算程序，对许多从事该领域工作的人来说将非常有帮助。这里描述了一些为此目的设计的新软件，称为IsotopeFit。