msnpy's Introduction

MSnPy

Python package to process and annotate MSn fragmentation data

Documentation: https://computational-metabolomics.github.io/msnpy
Source: https://github.com/computational-metabolomics/msnpy
Bug reports: https://github.com/computational-metabolomics/msnpy/issues

Installation

See the Installation page of the online documentation.

Command line

$ msnpy --help

Bugs

Please report any bugs that you find here. Or fork the repository on GitHub and create a pull request (PR). We welcome all contributions, and we will help you to make the PR if you are new to git.

Developers & Contributors

Ralf J. M. Weber ([email protected]) - University of Birmingham (UK)

Thomas N. Lawson ([email protected]) - University of Birmingham (UK)

License

Released under the GNU General Public License v3.0 (see LICENSE file)

msnpy's People

Contributors

Watchers

msnpy's Issues

Handling of multiple MF for MSP files

When multiple MF are available for a single peak the theoritical mass for the MSP file should be averaged

Unit-tests

Unit-tests required

Include precursor information in the process_scans

So that MSP files can be generated from the processed scans - the precursor mz needs to be inlcuded in the dimspy.PeakList objects

Can be added to the metadata slot of the PeakList object

Rank spectral trees output

It would be useful to have a few extra columns from the command line command

msnpy rank-spectral-trees

I suggest

precursor mz (essential)
molecular formula mz
molecular formula error
energies used to get formula
ms levels used to get formula
headers of processed scans used to get formula

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