Galaxy QCxMS for straightforward semi-empirical quantum mechanical EI-MS prediction

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F25%3A00141838" target="_blank" >RIV/00216224:14310/25:00141838 - isvavai.cz</a>

Výsledek na webu

<a href="https://gigabytejournal.com/articles/160" target="_blank" >https://gigabytejournal.com/articles/160</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.46471/gigabyte.160" target="_blank" >10.46471/gigabyte.160</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Galaxy QCxMS for straightforward semi-empirical quantum mechanical EI-MS prediction

Popis výsledku v původním jazyce

High-performance computing (HPC) environments are crucial for computational research, including quantum chemistry (QC), but pose challenges for non-expert users. Researchers with limited computational knowledge struggle to utilise domain-specific software and access mass spectra prediction for in silico annotation. Here, we provide a robust workflow that leverages interoperable file formats for molecular structures to ensure integration across various QC tools. The quantum chemistry package for mass spectral predictions after electron ionization or collision-induced dissociation has been integrated into the Galaxy platform, enabling automated analysis of fragmentation mechanisms. The extended tight binding quantum chemistry package, chosen for its balance between accuracy and computational efficiency, provides molecular geometry optimisation. A Docker image encapsulates the necessary software stack. We demonstrated the workflow for four molecules, highlighting the scalability and efficiency of our solution via runtime performance analysis. This work shows how non-HPC users can make these predictions effortlessly, using advanced computational tools without needing in-depth expertise.

Název v anglickém jazyce

Galaxy QCxMS for straightforward semi-empirical quantum mechanical EI-MS prediction

Popis výsledku anglicky

High-performance computing (HPC) environments are crucial for computational research, including quantum chemistry (QC), but pose challenges for non-expert users. Researchers with limited computational knowledge struggle to utilise domain-specific software and access mass spectra prediction for in silico annotation. Here, we provide a robust workflow that leverages interoperable file formats for molecular structures to ensure integration across various QC tools. The quantum chemistry package for mass spectral predictions after electron ionization or collision-induced dissociation has been integrated into the Galaxy platform, enabling automated analysis of fragmentation mechanisms. The extended tight binding quantum chemistry package, chosen for its balance between accuracy and computational efficiency, provides molecular geometry optimisation. A Docker image encapsulates the necessary software stack. We demonstrated the workflow for four molecules, highlighting the scalability and efficiency of our solution via runtime performance analysis. This work shows how non-HPC users can make these predictions effortlessly, using advanced computational tools without needing in-depth expertise.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10700 - Other natural sciences

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

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

Název periodika

GIGABYTE

ISSN

2709-4715

e-ISSN

2709-4715

Svazek periodika

2025

Číslo periodika v rámci svazku

July 2025

Stát vydavatele periodika

HK - Hongkong

Počet stran výsledku

11

Strana od-do

1-11

Kód UT WoS článku

001537487200001

EID výsledku v databázi Scopus

2-s2.0-105010940627