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adduct definitions in ION_TYPE #217

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michaelwitting opened this issue Jan 22, 2020 · 3 comments
Open

adduct definitions in ION_TYPE #217

michaelwitting opened this issue Jan 22, 2020 · 3 comments

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@michaelwitting
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@michaelwitting michaelwitting commented Jan 22, 2020

Hi,

I have seen that there are only limited number of adducts supported in the ION_TYPE field.
I'm currently collecting adduct definitions and synonyms in different software tools, DBs etc.

https://docs.google.com/spreadsheets/d/1r4dPw1shIEy_W2BkfgPsihinwg-Nah654VlNTn8Gxo0/edit?usp=sharing

If you want you can use the definitions and add them to the MassBank documentation.

Michael
@tsufz

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@tsufz tsufz commented Jan 22, 2020

Hi Micheael,
Great work. However, we need to sort out which adducs and ion types are really helpful. In some cases, the loss is the adduct itself. Not very diagnostic. Good point for Dagstuhl...
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@michaelwitting michaelwitting commented Jan 22, 2020

Yes, of course you can choose what to use in MassBank. I'm just collecting what people are using, have seen, are expecting.
@schymane

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@schymane schymane commented Jan 22, 2020

It would also be interesting to provide him the list of all adducts currently in MassBank (in case they aren't in the documentation) so that they are considered in his effort.
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