CycloBranch 2.0

0517773 - MBÚ 2020 RIV CZ eng L4 - Software
Novák, Jiří
CycloBranch 2.0.
Interní kód: CycloBranch 2.0 ; 2019
Technické parametry: 91 MB
Ekonomické parametry: Automatizace a zvýšení rychlosti zpracování hmotnostních spekter
Grant CEP: GA MŠMT(CZ) LO1509; GA ČR(CZ) GA19-10907S
Institucionální podpora: RVO:61388971
Klíčová slova: mass spectrometry * dereplication * untargeted metabolomics
Obor OECD: Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)
https://ms.biomed.cas.cz/cyclobranch/

CycloBranch 2.0 is an open-source and cross-platform tool for identification of small molecules from mass spectra implemented in C++. A list of new features include: (1) prediction of elemental compositions of unknown compounds in liquid chromatography/mass spectrometry datasets and imaging mass spectra: (2) improved analysis of fragmentation patterns of (non)ribosomal peptides, polyketides and siderophores: (3) analysis of fragmentation patterns of metabolites with non-peptidic structure: (4) processing and visualization of profile mass spectra: (5) analysis of isotopic structures in product ion mass spectra: (6) analysis of fine isotopic structures of compounds containing metals: (7) fusion of mass spectrometry imaging datasets in imzML file format with optical, histology, and microscopy images: (8) visualization of chromatograms: (9) improved support of vendors’ file formats: and (10) many performance improvements, bug fixes, and other minor changes.
Trvalý link: http://hdl.handle.net/11104/0303054