MolDiscovery: learning mass spectrometry fragmentation of small molecules
نویسندگان
چکیده
منابع مشابه
Mass Spectrometry of Biologically Active Small Molecules
The main foci of this dissertation are on advanced liquid chromatography (LC) separation and mass spectrometry (MS) techniques for the analysis of small bioactive molecules. In addition to discussing general aspects of such techniques the results from analyses of polyphenols, alkaloids and amino acids published in five appended studies are presented and discussed. Various MS methods were applie...
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Metabolites, small molecules that are produced by an organism, possess a broad range of functions from energy provision to the transfer of complex messages. A large number of metabolites still remain unknown. As metabolites often directly in uence the phenotype, the biology of an organism can not be fully understood without uncovering most of its metabolites. Additionally, a newly found metabol...
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The structural elucidation of small molecules using mass spectrometry plays an important role in modern life sciences and bioanalytical approaches. This review covers different soft and hard ionization techniques and figures of merit for modern mass spectrometers, such as mass resolving power, mass accuracy, isotopic abundance accuracy, accurate mass multiple-stage MS(n) capability, as well as ...
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The conversion or photo conversion of asphaltenes to polycyclic aromatic hydrocarbons (PAH’s) promoted by a laser source is analyzed using both experimental and theoretical methods. We propose that during measurements performed at an intermediate laser power, fragmentation to afford PAH’s and ring fusion to yield fused PAH’s (FPAH’s) may occur either within molecular clusters (resin case) or wi...
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ژورنال
عنوان ژورنال: Nature Communications
سال: 2021
ISSN: 2041-1723
DOI: 10.1038/s41467-021-23986-0