An overview of tools, software, and methods for natural product fragment and mass spectral analysis

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

An overview of tools, software, and methods for natural product fragment and mass spectral analysis

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

An overview of tools, software, and methods for natural product fragment and mass spectral analysis

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

30107 - Medicinal chemistry

Projekt

<a href="/cs/project/EF16_027%2F0008351" target="_blank" >EF16_027/0008351: ChemJets UCT Prague</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2019

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Sciences Reviews

ISSN

2365-6581

e-ISSN

2365-659X

Svazek periodika

4

Číslo periodika v rámci svazku

9

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

13

Strana od-do

—

Kód UT WoS článku

000484352500002

EID výsledku v databázi Scopus

—