Reporting of mixed adduct evidence / features and summary entries

[nilshoffmann]

How should we handle mixed adduct reporting? Is the example in https://github.com/HUPO-PSI/mzTab/blob/master/examples/1_1_Metabolomics_Draft/MTBLS263.mztab correct? We have SML 1022 79 | 523 CHEBI:25094 C6H14N2O2 null null Lysine linking down to SMF 79 18 | 19 1 [M+H]+ null 147.1122 and SMF 523 18 | 19 1 [M+Na]+ null 169.0943 which has evidence by SME 18 1022 CHEBI:25094 C6H14N2O2 null null Lysine null null [M+H]+ 147.1122 1 147.1128 ms_run[1]:index=856 | ms_run[1]:index=872 | ms_run[1]:index=886 | ms_run[2]:index=856 | ms_run[2]:index=872 | ms_run[2]:index=888 | ms_run[3]:index=862 | ms_run[3]:index=876 | ms_run[3]:index=890 | ms_run[4]:index=836 | ms_run[4]:index=850 | ms_run[4]:index=864 | ms_run[5]:index=836 | ms_run[5]:index=850 | ms_run[5]:index=864 | ms_run[6]:index=834 | ms_run[6]:index=848 | ms_run[6]:index=862 [,,Progenesis MetaScope,] [MS,MS,ms level,2] 53.8925 0 98.898 1 1282.28 1284 and
SME 19 1022 CHEBI:25094 C6H14N2O2 null null Lysine null null [M+Na]+ 169.0943 1 169.0947 ms_run[1]:index=882 | ms_run[2]:index=870 | ms_run[3]:index=872 | ms_run[4]:index=846 | ms_run[5]:index=846 | ms_run[6]:index=854 [,,Progenesis MetaScope,] [MS,MS,ms level,2] 53.8925 0 98.898 1 1279.2 1284

So we have one aggregate summary row for both adducts. Is there a use case to report these adducts as separate rows, even though they relate to the same metabolite?

[andrewrobertjones]

This looks to me like SMF 79 should link to SME 18 and SMF 523 to SME 19 but there is nothing to stop a reference to both evidence streams, and there could be a good reason to. Perhaps @jmrein can comment?

[kayrein]

I agree, this SMF79 is based on SME18 and SMF523 on SME19.

Same with the SMF6 and SMF937 pair.

[andrewrobertjones]

I think this just needs a change to the example file from @jmrein