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Topic: Molecule Annotation  (Read 328 times) previous topic - next topic

Molecule Annotation

Hi All,

I am attempting to analyze a lipidomics DDA dataset that was acquired on an orbitrap QE instrument. I converted the *.raw file to *.mzmL with MSConvert with peak picking and was able to get a fairly decent result after using the lipidomics setting on MSDial. A few of the compounds were annotated as such: "RIKEN P-VS1 ID-7082 from Mouse_Macrophage_WT_N_F1AA", but I am having a bit of trouble trying to find out what the identity of that annotation is. Is there a database somewhere where I can search for the molecules associated with this type of annotation? 


Re: Molecule Annotation

Reply #1

if you use mzml from Thermo, please check your spectral data carefully, i.e. centroid or profile.
You can check the spectrum type by SeeMS of ProteoWizard community.

At least, at a tips for msdial processing in lipidomics project,
1. try to process your data by centroid modes for ms1 and ms2.
2. check the solvent type, CH3COONH4 or HCOONH4 in the identification setting,

for the first thing, if the spectrum type is profile mode, the spectrum peak shape looks like "peak" in the MS1/MS2 spectrum panel. Then, please restart your project as profile modes.