Dear all,
I am working on a HTP metabolomics project and am currently using MS DIAL (http://prime.psc.riken.jp/compms/msdial/main.html) as my main software solution to annotate and analyze my data. To annotate compounds by MS1 and/or MS2, MS DIAL uses libraries in the ".msp" format (originally introduced by NIST). So far, I have been using the publically available databases (e.g. massbank or GNPS) to annotate compounds, but now want to build up my own database using reference spectra recorded in-house. So far I have been annotating them within MS-DIAL, export the whole peaklist as .msp and copy and paste the annotated compounds into a database file. I am wondering if there is any software out there, in which I could open the MS2 spectrum, annotate it with all necessary information and directly export the annotated compound into a library (that can be exportet as .msp).
Hope someone has an idea here :)
All the best
Vincent
Hi Vincent,
probably the easiest option is to use MS-Finder for annotation.
1) export spectra from MS-DIAL to MS-Finder
2) annotate compounds (manually or using publöic or local compound databases)
3) you can also annotate fragment ions using in silico fragmentation after adding structural information (inchi key and smiles).
if you then export the annotated spectra as .msp you will generate an annotated msp library that can be used as library in other software (MS-DIAL etc.).
I hope this was helpful!
Best,
Max
MZmine 3 (http://mzmine.github.io/) allows to generate MSMS libraries in .msp format. There also great tutorials on how to do it https://www.youtube.com/watch?v=R36YLHrQSPg&t=23s&ab_channel=RobinSchmid
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