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)
This is not really a bug, but I was wondering if you could help me.
I am using Sirius for molecular formuala prediction, and I want to be quite stringent with isotopic envelopes and enforce only [M+H]+ adducts. Each feature has a compound file: compound.config
Which lists certain parameters that I would like to edit globally before running formula prediction (for example):
AdductSettings.detectable = [M+H]+,[M+K]+,[M+Na]+,[M+H-H2O]+,[M+H-H4O2]+,[M+NH4]+,[M-H]-,[M+Cl]-,[M-H2O-H]-,[M+Br]-
ms1.relativeIntensityError = 0.08
Should I add these in the sirius.bat file by adding a line that specifies these arguments in SIRIUS_OPTS?
@rem Execute sirius
"%JAVA_EXE%" %DEFAULT_JVM_OPTS% %JAVA_OPTS% %SIRIUS_OPTS% -classpath "%CLASSPATH%" "%MAIN_CLASS%" %*
Dear developers,
This is not really a bug, but I was wondering if you could help me.
I am using Sirius for molecular formuala prediction, and I want to be quite stringent with isotopic envelopes and enforce only [M+H]+ adducts. Each feature has a compound file: compound.config
Which lists certain parameters that I would like to edit globally before running formula prediction (for example): AdductSettings.detectable = [M+H]+,[M+K]+,[M+Na]+,[M+H-H2O]+,[M+H-H4O2]+,[M+NH4]+,[M-H]-,[M+Cl]-,[M-H2O-H]-,[M+Br]- ms1.relativeIntensityError = 0.08
Should I add these in the sirius.bat file by adding a line that specifies these arguments in SIRIUS_OPTS? @rem Execute sirius "%JAVA_EXE%" %DEFAULT_JVM_OPTS% %JAVA_OPTS% %SIRIUS_OPTS% -classpath "%CLASSPATH%" "%MAIN_CLASS%" %*
Thanks, Hugo.