Show Posts - romanas chaleckis

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Messages - romanas chaleckis

MS-DIAL / Re: MS-Dial is giving very noisy data in comparison to Masshunter Qual (Help!)

July 06, 2020, 08:21:35 AM

how do your extracted ion chromatograms look for your compounds of interest in MS-DIAL? maybe you need some smoothing? are you picking up correct feature for your calibration curves?

MS-DIAL / Re: MSDial-Multithreading

April 16, 2020, 06:26:29 PM

In data processing "Analysis parameter setting" tab click the "Advanced" and in the Multithreading input how many threads you want to use.

MS-DIAL / Re: Suggestion for "New Project" --> simplify creation of Sample List

March 31, 2020, 04:30:26 PM

you can simply copy paste all the sample details (including sample type) from an excel spreadsheet

MS-DIAL / Re: Delete features

March 24, 2020, 07:20:56 PM

as far I as know no option to delete - just add comment for filtering/sorting. Manual addition of peaks is also not (yet?) implemented...

MS-DIAL / Re: Manual curation of Alignment

March 23, 2020, 06:54:47 PM

yes, I think that is expected. The third panel shows you how the integrations look on the actual data after correction.

Other metabolomics resources / metabolites.in/foods database

March 18, 2020, 07:48:31 PM

just wanted to give a shout for the non-targeted LC-MS metabolomics food database (metabolites.in/foods ; twitter @shokurepo4) created and maintained by Dr. Nozomu Sakurai at National Institute of Genetics in Japan). Over 200 foods methanol extracted and measured using a C18 column 90min gradient on a Finnigan-LTQ-FT with MS2 and MS3 spectra. If you have an unknown m/z and suspect it comes from food - check it there!

MS-DIAL / Re: MS2 spectrum missing peak information

December 17, 2019, 08:28:23 PM

Hi,

I agree that from Larissa's screenshots it can not be ruled out that MZmine and MS-DIAL are showing different spectra. However, in case of MZmine the spectrum can be traced back to file "141.mzXML" spectrum #1873. Is there a way to show such precise origin of the MS2 spectra in MS-DIAL? I hope this could help to settle the issue.

Best,
romas

MS-DIAL / Feature suggestion: correlation column in the alignment table

November 27, 2019, 07:34:10 AM

Hiroshi and MS-DIAL developers,
would it be possible to include the correlation column in the alignment table?
It was already included in 2.94 developmental version (screenshot attached). It is helpful to find in-source fragments as well as actually correlating metabolites.

Mass spectrometers / Re: Internal Standards for LCMS

November 20, 2017, 08:12:28 AM

Hi Niall,
I think for quantification with expensive isotopes you are much better off with targeted methods. For untargeted work we use internal standards for technical check (as Stacey suggests). In that case, depending on chromatography and matrix, cheap exogenous compounds not expected in samples can be used- e.g. Good's buffers for HILIC, drugs and pesticides for RP.
Cheers,
romas