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rformassspectrometry / MetaboCoreUtils

Core utilities for metabolomics.
https://rformassspectrometry.github.io/MetaboCoreUtils/index.html
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[Feature request] Support for calculating isotope patterns #84

Open toxintoxin opened 6 months ago

toxintoxin commented 6 months ago

As the title says, is it possible to calculate isotope patterns? Use data.frame to return the result for the user to view, of course he can choose to plot it out himself.

jorainer commented 6 months ago

you mean calculating an isotope pattern given a chemical formula? we don't have that available in MetaboCoreUtils, but AFAIK the envipat R package (or the related web app) provides such functionality?

toxintoxin commented 5 months ago

Thank you, I've been trying to use enviPat for a while now and it basically meets my needs, even if it has some bugs.

lgatto commented 5 months ago

even if it has some bugs

Would you mind report these bugs, please.

toxintoxin commented 5 months ago

even if it has some bugs

Would you mind report these bugs, please.

  1. A lot of times it requires a standard formula, and if I accidentally miss a step, it will hang forever instead of throwing an error.
  2. And the author himself made a mistake in the adducts dataset in the package itself, where the value of Formula_add for M+F was F instead of F1, which caused me to always hang when I created custom functions, and it took me a long time to figure out what was going on.
  3. There are still some bugs in its repository issues, but it seems that the author doesn't reply or update anymore.