通过模拟顺序单键断裂生成的分子片段数据库。

IF 2.7 2区 化学 Q2 BIOCHEMICAL RESEARCH METHODS
Jesse Fraser,  and , Arun S. Moorthy*, 
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引用次数: 0

摘要

我们实现了一种简单的算法,通过模拟单键的顺序断裂,从给定的分子中生成潜在的分子片段列表;我们将这种方法称为模拟顺序单键断裂(3S2B)算法。将该算法应用于化学结构列表,我们生成了一个可搜索的分子片段数据库。在本文中,我们描述了3S2B算法,并演示了分子片段数据库的三种用途:(i)为给定的高(或低)分辨率质量值提出可能的分子结构,(ii)评估已知化合物的测量质谱质量,(iii)在没有参考质谱数据库的情况下提出未知化合物的质谱可能的身份。3S2B算法的实现和用于处理分子片段数据库的命令行接口是可用的:https://github.com/EightBitAdder/3S2B-CLI。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

A Molecular Fragment Database Generated through Simulated Sequential Single-Bond-Breaking

A Molecular Fragment Database Generated through Simulated Sequential Single-Bond-Breaking

We implemented a straightforward algorithm for generating a list of potential molecular fragments from a given molecule by simulating sequential fracturing of single bonds; we refer to this approach as the Simulated Sequential Single-Bond-Breaking (3S2B) algorithm. Applying the algorithm to a list of chemical structures, we generated a searchable database of molecular fragments. In this article, we describe the 3S2B algorithm and demonstrate three uses for the molecular fragment database: (i) to propose possible molecular structures for a given high (or low)-resolution mass value, (ii) to evaluate the quality of measured mass spectra for known compounds, and (iii) to propose possible identities for mass spectra of unknown compounds without a reference mass spectral database. An implementation of the 3S2B algorithm and command line interface for working with the molecular fragment database is available: https://github.com/EightBitAdder/3S2B-CLI.

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来源期刊
CiteScore
5.50
自引率
9.40%
发文量
257
审稿时长
1 months
期刊介绍: The Journal of the American Society for Mass Spectrometry presents research papers covering all aspects of mass spectrometry, incorporating coverage of fields of scientific inquiry in which mass spectrometry can play a role. Comprehensive in scope, the journal publishes papers on both fundamentals and applications of mass spectrometry. Fundamental subjects include instrumentation principles, design, and demonstration, structures and chemical properties of gas-phase ions, studies of thermodynamic properties, ion spectroscopy, chemical kinetics, mechanisms of ionization, theories of ion fragmentation, cluster ions, and potential energy surfaces. In addition to full papers, the journal offers Communications, Application Notes, and Accounts and Perspectives
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