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MS-DIAL / Re: MS-DIAL 4.38, MS-FINDER 3.46, MRMPROBS 2.60 released
Thank you!
Elliott
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Messages - ElliottJP
Thank you!
Elliott
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MS-DIAL / Re: MS-DIAL Wish List for 2020-2021!
I echo Biswa's sentiment and am very thankful for the continual development of tools! As additional points:
MS-DIAL
1. Is it possible to add the option to sepcify only using forward or reverse spectral matching?
2. Is it possible to add a paired mass difference (reactomics) networking function for LC-MS1 data?
3. Is it possible to enable LC-MS1 searching into MS/MS spectra I.e. via an in-source fragmentation algorithm?
MS-FINDER
4. Would it be possible to include RI for exported GC data, especially to be included in exported MSP/ MAT files.
MRMPROBS
5. Is it possible to add the capability of using mzML for SCAN data? I also assume this wouldn't need function ID as per MRM.
MS-LIMA - (thanks to Tada-san for this excellent addition)
6 Is it possible to add the ability to export a list of most abundant (e.g. top 5) ions from a spectra in the MZmine list format? This would also greatly help with integrating GC data into MRMPROBS.
7. For GC data, is it possible to calculate or include a substructure similarity search e.g. via MACCS fingerprints?
Thank you again for all the efforts.
Best,
Elliott
P.S. The updated CompMS website design is great.