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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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Feature Request: Support for Oxygen Labeling #1406

Open mneinast opened 3 years ago

mneinast commented 3 years ago

Currently El-Maven supports labeling of Carbon, Hydrogen, Nitrogen, and Sulfur atoms. Please add support for labeling of Oxygen, specifically [18]-Oxygen which is the most common stable isotope used in experiments.

The additional mass in a single [18]-Oxygen is similar to the additional mass from two [13]-Carbons, but most experiments would not include both labeled oxygen and labeled carbon. In case this is a problem, I recommend a warning to the user that 18O might actually be two 13C.

mneinast commented 1 year ago

@sakshikukreja14 has a branch https://github.com/ElucidataInc/ElMaven/tree/ftr_detect_oxygen_isotopes that adds this support for oxygen labeling. It works well besides one minor bug and a problem when building from source.

When building from source (in ubuntu on WSL), this error message appears:

string is not a member of std

#include <string> is missing in the file /ElMaven/3rdparty/ErrorHandling/errorcodes.h. Adding this line fixed the build error.

Once this build is launched, a black window appears overlaid in the middle of the screen. I think this is an error message. It can be removed by clicking Isotopes > selecting C13, and unselecting C13 again.

Thanks to @sakshikukreja14 again for putting this together - I have been using it frequently in the past few weeks.