Oniro 1.6.3 and MassMetaSite 4.7.3 new releases

System:

• • Faster startup procedure for the nodes in a clustered environment
  • Extended REST API to control the computation queue status

New Module:

• • MRM modeling and prediction (needs a separate license to activate it)

Workflow: extended the name generation patterns for the experiments and improved the parser capabilities

• • Sample List parsing:
    • Filter rows: Improve the row selector by adding new filtering options
    • Association:
      • Improve the filtering adding the capacity to filter based on a different column that the one selected to extract the values.
      • Add the possibility to add different settings based on the associated values.
  • Experimental Protocol:
    • Actions have been added:  Peak Selection, Auto-approve, Peak Selection.
    • Variable combination
    • Scaling
  • Conditions identification:
    • Visualization of the samples selected as in a MassMetaSIte sample list
  • Action:
    • Auto-approval action: experiments will be approved if some defined conditions will match
  • Experiment creation:
    • The user can now select a different setting for different experiment if needed.
  • Save workflow:
    • Options have been added to facilitate the re-use of an existing workflow:
      • Auto-extend protocol:
      • Auto- exclude missing conditions
    • Activation of the workflow for use via the REST API.

Settings:

• • Experimental data: The user can select the color definition for spectra.

WebChembase:

Fragmentation for user edited metabolite structure.

• • Fragment for new user drawn metabolite structure
  • Fragment assignment to metabolite spectra.
  • Database persistence of the structures selected.

Compound Library:

During the import of an SDF file the user can directly create a compound-set

Added new settings for the fragmentation (for compound library and manually edited compounds)

Auto-approval action: experiments will be approved if some defined conditions will match

WebQuant:

Improved the Excel template for the absolute quantification experiments

Possibility to process relative quantification (ADME) experiments without the blank data files

WebMetabase:

GUI improvements:

• • Prediction mechanisms are now reported in the chromatogram table
  • Formula on chromatogram-grid is updated with the predictions selected by the user
  • User can customize the smoothing level of the chromatogram charts

Analysis Tools:

• • Added fragments heatmap for parent and metabolites

Fragmentation for user edited metabolite structure.

• • Fragment for new user drawn metabolite structure
  • Fragment assignment to metabolite spectra.
  • Database persistence of the structures selected.

Peak selection model building:

• • User interface for model development and inspection.
  • Task automation in Workflow definition actions.
  • Addition to experiment filters and macros
  • Self-learning: tool.

Site of Cleavage model building process.

• • User interface for model development and inspection.
  • Task automation in Workflow definition actions.
  • Self-learning: tool.

Align with MassMetaSite  4.7.4:

• • Possibility to select a UV range for UV chromatogram extraction
  • Reduced SMS files size
  • Improved charge assignment, peak detection and speed for Macromolecules workflow
  • Added options to expand all monomers

• https://mass-analytica.com/products/massmetasite/
• https://mass-analytica.com/products/oniro/