High-Throughput Mass Spectral Library Searching of Small Molecules in R with NIST MSPepSearch

High-Throughput Mass Spectral Library Searching of Small Molecules in R with NIST MSPepSearch

High-level programming languages such as Python and R are widely used in mass spectrometry data processing, where library searching is a standard step. Despite the availability of numerous library search algorithms, those developed by NIST and implemented in MS Search remain predominant, partly beca...

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Detalhes bibliográficos
Autor principal: Andrey Samokhin (20282728) (author)
Outros Autores: Mikhail Khrisanfov (22683809) (author)
Publicado em: 2025
Assuntos:
Biophysics
Biochemistry
Genetics
Cancer
Inorganic Chemistry
Biological Sciences not elsewhere classified
Chemical Sciences not elsewhere classified
Information Systems not elsewhere classified
use requires calling
untargeted gas chromatography
proprietary formats inaccessible
mass spectrometry analysis
level programming languages
running multiple instances
g ., nist
another nist tool
nist mspepsearch high
threaded tool
multiple flags
widely used
standard step
small molecules
retrieve results
provides access
multistep workflows
line interface
like compounds
library searching
library searches
greater flexibility
custom code
commercial databases
biological samples
achieved externally
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