GC NCI deconvolution in MSDIal

[Seth Newton]

Has anyone had much luck processing NCI data (from a GC) using MSDial? Compound Discoverer only handles PCI and does not do NCI so we’re forced to use other options. Tracefinder can do it but it’s is not user friendly at all in my opinion. While MSDial is very user friendly, I noticed it doesn’t group fragment ions that clearly come from the same compound. It works more like an ESI peak-picking algorithm, grouping isotopologues only but missing in-source fragments which commonly exist in NCI data. It needs to work more like an EI deconvolution algorithm where it looks for ions at any mass that co-elute (FYI, I tried running NCI data and telling MSDial that it’s EI data and it still didn’t do a good job grouping fragment ions). Thanks to anyone for any insight or suggestions!

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