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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Detalles Bibliográficos
Autor principal:	Andrey Samokhin (20282728) (author)
Otros Autores:	Mikhail Khrisanfov (22683809) (author)
Publicado:	2025
Materias:	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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High-Throughput Mass Spectral Library Searching of Small Molecules in R with NIST MSPepSearch

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