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ElucidataInc / ElMaven

LC-MS data processing tool for large-scale metabolomics experiments.
https://resources.elucidata.io/elmaven/
GNU General Public License v2.0
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Automated peak detection not able to pick the right peak for multiple transitions present for a particular metabolite #360

Open sunil20dhakad opened 7 years ago

sunil20dhakad commented 7 years ago

I am working on MS/MS data. I found that there are multiple transitions present for same metabolite. ELMaven is not able to pick the right peak out of these transitions. It always pick the first transition which might not be the right peak. eg. Glutamine 146/128 - SRM SIC Q1=146 Q3=128 period=1 experiment=1 transition=21 Glutamine 146/128 - SRM SIC Q1=146 Q3=128 period=1 experiment=2 transition=1 Glutamine 146/128 - SRM SIC Q1=146 Q3=128 period=1 experiment=1 transition=3 Glutamine 146/128 - SRM SIC Q1=146 Q3=128 period=1 experiment=8 transition=15

ElMaven will always pick the first one out of the above transitions. There could be one solution in this case that pick all the transitions present for a particular metabolite while doing Automated peak detection so that user can pick the best transition after seeing the peaks.

ElMaven version: El_Maven_v0.1.4-18-g654cfb1

chubukov commented 7 years ago

@sunil20dhakad Am I correct in understanding that each sample only has one of these present? If so, This has come up before -- maybe we need to reopen https://github.com/ElucidataInc/ElMaven/issues/116 and really these should all get populated into the same transition. @sahil21

sunil20dhakad commented 7 years ago

@chubukov the issue #116 you are talking about is different from this one. It is possible that each sample contains multiple transitions as I mentioned above. I am working on MS/MS data which contains these multiple transitions.