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)
I have isolated some metabolites of interest from mzML files with xcms and camera tools. I have also three DDA files corresponding to the MS1 and MS2 spectra of these mzML files.
When I import my three raw DDA files into Sirius 5 in order to analyze the spectra of my metabolites of interest (formula and compound prediction), I have the choice between align or not my runs.
When I align my DDA files, I find my metabolites of interest that I have isolated in the previous steps (xcms and camera). But when I don't align my runs, many of my metabolites of interest disappear.
So should i align or not align my runs when I import my DDA files into Sirius ?
Hello,
I have isolated some metabolites of interest from mzML files with xcms and camera tools. I have also three DDA files corresponding to the MS1 and MS2 spectra of these mzML files.
When I import my three raw DDA files into Sirius 5 in order to analyze the spectra of my metabolites of interest (formula and compound prediction), I have the choice between align or not my runs. When I align my DDA files, I find my metabolites of interest that I have isolated in the previous steps (xcms and camera). But when I don't align my runs, many of my metabolites of interest disappear.
So should i align or not align my runs when I import my DDA files into Sirius ?