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release 2.1.21
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@novak-jiri novak-jiri released this 30 Aug 07:46
· 1 commit to master since this release
v2.1.21
249353c

Changes:

  • Quantification of compounds in LC-MS datasets is now possible.
  • "Annotated Features Overview" added (a table of all features matched in all LC-MS files).
  • "Simulate Isotopic Pattern" feature added.
  • "Calculate Molecular Formula" feature added.
  • The names corresponding to molecular formulas of compounds identified in "Compound Search - MS, LC-MS, MSI" mode can now be searched in PubChem.
  • The range of retention time can now be limited in the settings dialog if LC-MS data is processed.
  • Retention time of individual database compounds can also be limited if LC-MS data is processed.
  • "Minimum Intensity of Highest Peak in Isotopic Pattern" parameter was added into the Settings dialog.
  • "54Fe/56Fe Ratio" parameter was added into the Settings dialog.
  • Line/Profile mass spectra can now optionally be converted by CompassXtract from baf files.
  • Waters data support improved.
  • EIC chromatogram is now visible by default.
  • Calculation of FDRs (LC-MS and MSI data) can optionally be disabled.
  • Copy to clipboard function (CTRL+C) improved in Building Block, Sequence/Compound, and Modification editors.
  • Remove duplicate rows feature added in Sequences/Compounds Editor.
  • Export matched formulas to a compound database - feature available in "Summary Table of Matched Peaks" and "Annotated Features Overview" if "Compound Search - MS, LC-MS, MSI" mode was used.
  • Results files (*.res) are now backwards compatible (starting from version 2.0.8).
  • Data processing tab added in Preferences dialog.
  • Compounds in NP Atlas and COCONUT can now be referenced from Sequence/Compound Editor.
  • Bookmarks toolbar was added and corresponding tab was fixed in Preferences dialog.
  • Unused parameters are now automatically hidden in the Settings dialog.
  • Multiple LC-MS files can now be processed in a batch.
  • Multiple threads can now be used if LC-MS or MSI data are processed.
  • Image fusion improved:
    • Current configuration of layers can now be loaded/saved.
    • Open image function was improved.
    • Import dialog was added to open a batch of microscopy images FEI (SEM) / Leica (optical and fluorescence).
    • Optical and fluorescence microscopy images can now be opened directly from *.lif files (Leica).
    • Horizontal and vertical flip feature added for microscopy images.
    • Name and magnification is now visible for every microscopy layer.
    • Navigation buttons were added to browse microscopy layers (Previous, Next).
    • Maximum number of microscopy layers was increased to 200.
    • A dropdown menu was added to change the navigation layer of any microscopy layer.
    • Keep aspect ratio feature added when resizing a region (CTRL + resize by mouse).
    • Clear all/individual layers features added.
  • Some other minor bugs and performance issues were fixed and minor improvements were made.
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