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msp2db
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public |
Python package to create an SQLite database from a collection of MSP mass spectromertry spectra files. Currently works with MSP files formated as MassBank records or as MoNA records. The resulting SQLite database can be used for spectral matching with msPurity Bioconductor R package,
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2025-03-25 |
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sirius-csifingerid
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public |
SIRIUS is new java-based software framework for discovering a landscape of de-novo identification of metabolites using single and tandem mass spectrometry. SIRIUS uses isotope pattern analysis for detecting the molecular formula and further analyses the fragmentation pattern of a compound using fragmentation trees.
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2025-03-25 |
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r-xcmswrapper
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public |
Various tools for LC-MS data processing
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2025-03-25 |
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bioconductor-mspurity
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public |
Assess the contribution of the targeted precursor in fragmentation acquired or anticipated isolation windows using a metric called "precursor purity". Also provides simple processing steps (averaging, filtering, blank subtraction, etc) for DI-MS data. Works for both LC-MS(/MS) and DI-MS(/MS) data. Spectral matching of fragmentation spectra can also be run against a SQLite database of library spectra.
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2025-03-25 |
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deconrank
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public |
Rank precursors from a LC-MS or DI-MS experiment for a later fragmentation run
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2025-03-25 |
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r-cameradims
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public |
Modification of R CAMERA package to work with DIMS peaklists
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2025-03-25 |
