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release 2.0.0
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@novak-jiri novak-jiri released this 25 Nov 12:06
· 4 commits to master since this release
v2.0.0
445ab04

Changes:

  • Compound search mode added (a database-free search mode for MS1, LC-MS, and MSI data).
  • Fragmentation of metabolites is now supported (peptide type "Other" in MS/MS mode).
  • A list od neutral losses can now be defined for individual building blocks.
  • The databases of blocks were updated to a new file format (the column neutral losses was added).
  • Spectrum detail window can now be opened direcly from chromatogram or image window (CrossVis) by a double-click.
  • Filter options improved - main window, summary table of matched peaks, and editors (building blocks, sequences/compounds, and modifications).
  • Processing of Waters data improved and visualization of profile data added.
  • Visualization of profile mzML/Thermo raw files added and a bug fixed during profile data processing.
  • Retention time is now reported for LC-MS data.
  • Minimum number of spectra can now be defined for LC-MS and MSI data.
  • Minimum number of matched ions can now be defined for MS, LC-MS, and MSI data.
  • New parameters added: Basic Formula Check, Advanced Formula Check, N/O Ratio Check, Isotope m/z Tolerance, and Isotope Intensity Tolerance.
  • Percentage contributions of peak components (e.g. 13C, 17O) are now reported if theoretical isotopic patterns are calculated.
  • Copy to clipboard function (CTRL+C) improved in spectrum detail window, main window, and summary table of matched peaks (multiple rows and columns can be selected in the table).
  • Visualization of mass spectra fixed (occasional flashing).
  • A bug fixed - existing items in the list of neutral losses were not editable if the settings dialog was re-opened.
  • A bug was fixed when too many combinations of neutral losses were generated.
  • Internal ions can now be generated for branch-cyclic peptides.
  • DOI can now be used as a reference in a compound/sequence database.
  • [M+Cl]- ion added in MS mode.
  • Link to BBDGNC added.
  • zlib compression is now supported in mzML files.
  • Some other bugs were fixed and minor improvements were made.
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