SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)
Hi,
I am using the Sirius decomp tool to predict molecular formulas, but I noticed the mass you are using for Iron is incorrect.
There is a ~2 Da mass error in the predictions that contain an iron atom. I think you are using the mass of 54Fe : 53.93960899 instead of 56Fe: 55.93493633, which is the standard, monoisotopic mass.
Hi, I am using the Sirius decomp tool to predict molecular formulas, but I noticed the mass you are using for Iron is incorrect. There is a ~2 Da mass error in the predictions that contain an iron atom. I think you are using the mass of 54Fe : 53.93960899 instead of 56Fe: 55.93493633, which is the standard, monoisotopic mass.