CompoundLibBlast
CompoundLibBlast allows users to upload sample LC-MS datafiles in standard formats (mzML, mzXML, or mzData), and uses our pipeline to perform metabolite annotation on the samples with our compound library. The pipeline consists of three steps: 1) extracting peaks from uploaded sample spectra; 2) annotating the peaks with matched ones from our compound spectral library, or an optional in-silico spectral library; 3) reporting the sample metabolic profiles, identified metabolites, and related statistics.
Note: tips for using CompoundLibBlast
- 1. Sample LC-MS datafiles must contain high-resolution LC-MS data collected off an instrument with centroid mode.
- 2. Sample LC-MS datafiles from different instruments can be converted to standard formats (mzML, mzXML, or mzData) using third party tools. One commonly used is ProteoWizard.
- 3. One LC-MS datafile can be uploaded at a time; a datafile is limited to 100M in size. An example is found here: .
- 4. CompoundLibBlast usually runs from minutes to hours for each LC-MS datafile. A web link to a result page will be returned once analysis is completed.
- 5. Your data are kept confidential with all uploaded data and results being automatically deleted within 72 hours.
- 6. Our standard compound mass spectra library is updated periodically. You may check back to rerun your sample analysis.
- 7. If you need help, please refer to the tutorial , and if you have any other questions or concerns, please contact us .