[Mzmine-devel] Issues identified in MZmine development version

[Pudney Chris (ext) GBJH]

G'day,

I've built the development version (including the new features mentioned previously), it's been tested locally by Mark Earll, and he's identified several issues.

Tomas, before I log these in the project's bug tracker could you please comment/clarify each:

• The peak detection now seems to be split into several steps.  When I generate a mass list it seems to calculate something but then no mass list appears in the list so I can’t proceed with the peak detection.
• The Mass detector Wavelet transform “Show Preview” does not work and there are no default values in the boxes any more.  The Wavelet window size every time you enter a value and click on the show preview it clears the box.
• The Mass detector Recursive threshold function works up until you click OK then I get a “Unhandled exception in task Detecting masses in QC5_917_19.RAW java.lang.ArrayIndexOutofBoundsException
• The mass detector Local maximum seems to work but no mass lists are generated
• The mass detector Exact mass and Centroid appear to do nothing.

So basically I can’t progress any further past this stage to do the peak detection.  Opening a previously processed file I have tested some of the later functionality:

• Joining peak lists: Again all boxes are clear with no default values which makes it hard for a beginner.
• There is no help for the new option path aligner
• Crucially the Identification/Online Database search no longer seems to search the whole peak list.  You have to manually enter a mz value.
• It seems to refuse to save the peaks list as a .CSV file
• How do you enter the standard compounds for the new retention time normalisation step?

Thanks,
Chris.

 

Syngenta Limited, Registered in England No 2710846
Registered Office : Syngenta Limited, European Regional Centre, Priestley Road, Surrey Research Park, Guildford, Surrey, GU2 7YH, United Kingdom

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