'isotopeLabel' column is missing from Peak Detailed format and having difference in 'compound' column for labelled data (running for isotopes detection)

ElucidataInc / ElMaven

LC-MS data processing tool for large-scale metabolomics experiments.

https://resources.elucidata.io/elmaven/

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'isotopeLabel' column is missing from Peak Detailed format and having difference in 'compound' column for labelled data (running for isotopes detection) #645

Open sunil20dhakad opened 6 years ago

sunil20dhakad commented 6 years ago

I am running a labelled experiment. I have used isotope detection algorithm and save the results in Group summary format and Peak detailed format. I have noticed that 'isotopeLabel' column is missing from Peak detailed format and also the names in 'compound' column are different in both group summary and peak detailed formats.

Peak detailed format snapshot

Group Summary format snapshot

sunil20dhakad commented 6 years ago

In peak detailed format, the output only contains parent compound where isotopes information is missing. eg. The following snapshot is for ATP where 12 samples are present, here isotopes information is missing.

saifulbkhan commented 4 years ago

Not only this, peaks isotopic groups are completely ignored. Only the peaks from the parent (top-level) group are exported. This should be fixed with some priority.