SIRIUS-CSI:FingerID for Galaxy

Galaxy tool wrapper for SIRIUS-CSI:FingerID.

Website (and CLI download): https://bio.informatik.uni-jena.de/software/sirius/

Source code: https://github.com/boecker-lab/sirius

Version

v4.9.8+Galaxy4

Galaxy

Galaxy is an open, web-based platform for data intensive biomedical research. Whether on the free public server or your own instance, you can perform, reproduce, and share complete analyses.

Installation note

The SIRIUS-CSI:FingerID CLI used for the Galaxy wrapper is available in Conda via the Bioconda channel.

Developers & Contributors

• Jordi Capellades (j.capellades.to@gmail.com) - Universitat Rovira i Virgili (Tarragona, Spain)
• Tom Lawson (t.n.lawson@bham.ac.uk) - University of Birmingham (UK)
• Simon Bray (sbray@informatik.uni-freiburg.de) - University of Freiburg (Germany)
• Ralf J. M. Weber (r.j.weber@bham.ac.uk) - University of Birmingham (UK)

Changes

v4.9.8+Galaxy4:

• Troubleshooted web-api (problems)
• Remove confidence and rank filter
• Add all structures as output

v4.9.8+Galaxy3:

• Version bump for toolshed installation

v4.9.8+Galaxy2:

• Remove backwards compatibility option
• Check for N/A values for confidence filter

v4.9.8+Galaxy1:

• Fix galaxy wrapper rank and confidence filter
• Put Galaxy "profile" as 19.05 rather than 21.01

v4.9.8+Galaxy0:

• Update to work with v4.9.8 of SIRIUS-CSI:FingerID
• Output now includes summary of CANOPUS analysis

v4.0.1+Galaxy4:

• Add adduct choice from tool or via MSP

v4.0.1+Galaxy3:

• Add profile to XML to enforce correct conda build

v4.0.1+Galaxy2:

• Change owner of repository to computational-metabolomics

v4.0.1+Galaxy1:

• IUC updates

v4.0.1+Galaxy0.2.6:

• More updates for check empty results

v4.0.1+Galaxy0.2.5:

• Updated check for empty results

v4.0.1+Galaxy0.2.4:

• Check for empty input file added
• Added Glucose unit-test

v0.2.3:

• Removed quotes "" for values in output table

v0.2.2:

• Bug Fix for skipping final MSP spectra if two empty lines not present

v0.2.1:

• Fixed bug where ID was not being updated

v0.2.0:

• Update to handle multiple types of MSP files
• Autohandling of adducts (if in MSP file)
• Update code structure to match the metfrag-galaxy tool
• Update to version 4.0.1 of SIRIUS-CSI:FingerID

License

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