An overview of tools, software, and methods for natural product fragment and mass spectral analysis
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F19%3A43919273" target="_blank" >RIV/60461373:22310/19:43919273 - isvavai.cz</a>
Result on the web
<a href="https://www.degruyter.com/view/j/psr.2019.4.issue-9/psr-2018-0126/psr-2018-0126.xml" target="_blank" >https://www.degruyter.com/view/j/psr.2019.4.issue-9/psr-2018-0126/psr-2018-0126.xml</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1515/psr-2018-0126" target="_blank" >10.1515/psr-2018-0126</a>
Alternative languages
Result language
angličtina
Original language name
An overview of tools, software, and methods for natural product fragment and mass spectral analysis
Original language description
One major challenge in natural product (NP) discovery is the determination of the chemical structure of unknown metabolites using automated software tools from either GC-mass spectrometry (MS) or liquid chromatography- MS/MS data only. This chapter reviews the existing spectral libraries and predictive computational tools used in MS-based untargeted metabolomics, which is currently a hot topic in NP structure elucidation. We begin by focusing on spectral databases and the general workflow of MS annotation. We then describe software and tools used in MS, particularly those used to predict fragmentation patterns, mass spectral classifiers, and tools for fragmentation trees analysis. We then round up the chapter by looking at more advanced approaches implemented in tools for competitive fragmentation modeling and quantum chemical approaches.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
30107 - Medicinal chemistry
Result continuities
Project
<a href="/en/project/EF16_027%2F0008351" target="_blank" >EF16_027/0008351: ChemJets UCT Prague</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Sciences Reviews
ISSN
2365-6581
e-ISSN
2365-659X
Volume of the periodical
4
Issue of the periodical within the volume
9
Country of publishing house
DE - GERMANY
Number of pages
13
Pages from-to
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UT code for WoS article
000484352500002
EID of the result in the Scopus database
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