Extracting cluster distributions from mass spectra: IsotopeFit
نویسندگان
چکیده
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.
منابع مشابه
IsotopeFit – data extraction and processing software for cluster mass spectra
Synopsis We are developing a software capable of aiding in evaluation of complex cluster mass spectra. Theoretical knowledge of characteristic isotopic pattern of each fragment is used to create a matrix of all fragments contained in the mass spectrum. Least squares routine is employed to find abundances of these fragments. Currently, efforts are concentrated on making the software efficient en...
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عنوان ژورنال:
دوره 379 شماره
صفحات -
تاریخ انتشار 2015