OpenMS 2.7.0

Dear OpenMS-Users,

we are proud to announce the release of OpenMS 2.7.0. Grab it here

In the following you find all important changes to the previous version:


General:

Adapters/Third-party support:

  • Added support for SIRIUS 4.9.0
  • Added basic Triqler export
  • Improved NOVOR support
  • Improved MSFragger support
  • Removed Inspect support
  • Easier 15N-labeling support for XTandemAdapter by shipping the required AA mass modification file (#5026)

What's new:

  • Add some support for integrating spectral information when conducting DDA metabolomics experiments
  • SimpleSearchEngine and algorithm: Additional spectrum features for percolator added
  • FeatureFinderMetaboIdent: Targeted feature extraction is now also available from pyOpenMS
  • AssayGeneratorMetabo: Added SIRIUS 4.9.0 support, allowing internal decoy generation and added internal feature linking support
  • QCCalculator: export in mzQC file format is now available

New Tools:

  • OpenMSDatabasesInfo -- Prints the content of OpenMS' enzyme and modification databases to TSV (UTIL)
  • TriqlerConverter -- Converter to input for Triqler (UTIL)

Removed Tools:

  • FeatureFinderSuperHirn -- Finds mass spectrometric features in mass spectra (TOPP)
  • InspectAdapter -- Annotates MS/MS spectra using Inspect (TOPP)

Further fixes:

  • Support for GLPK 5.x (#5127)
  • IPF (identification of peptidoforms): add a check for terminal residue modification when generating theoretical peptidoforms
  • Reduced build times on Windows
  • Reduced AddressSanitizer warnings

File formats:

  • Exporter for MSP files
  • Improved support for reading NIST MSP files

Dependencies:

  • Promoted SeqAn v1 to C17. Moved Seqan from contrib to main source tree (as it is not officially maintained anymore).

Library:

  • Removed Elements.xml and Residues.xml. Hard-coded elements and residues for better performance/startup times.
  • Moved algorithm of FeatureFinderMetaboIdent into library
  • Added support for isotopic labelling experiments (MDV)
  • Removed SuperHirn library

GUI tools:

  • TOPPView: Various bug fixes
  • TOPPView: Dynamic detection of tools in TOPPView upon startup
  • TOPPView: Improved DIA data browsing
  • TOPPAS: add a recent files submenu
  • ParamEditor: with more convenient StringList editing
  • SwathWizard: Allow opening in TOPPView

Best regards, The OpenMS-Developers

UNSTABLE NIGHTLY RELEASES

Bleeding edge, unsupported, nightly builds (i.e. developer snapshots) of OpenMS are available from our: unstable nightly build archive. Use at your own risk.

Docker Container:

We provide docker container: https://github.com/OpenMS/OpenMS/wiki/OpenMS-Docker-Containers

More information

For additional information about OpenMS command line tools please visit the Getting Started page.