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Topics
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Topics - Matthew Keller
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MS-DIAL / InChIKey Generation
There seems to be a bug in the InChiKey generation. I'm getting a few InChiKeys that don't seem to match their corresponding metabolite. At least, they pull up 0 results on Pubchem. It looks like they should have a S instead of an N in the third position from the end. I listed a few examples below.
Name MS-DIAL Generated InChIKey Correct(?) InChIKey
3-Hydroxyvaleric acid REKYPYSUBKSCAT-UHFFFAOYNA-N REKYPYSUBKSCAT-UHFFFAOYSA-N
Leucine ROHFNLRQFUQHCH-UHFFFAOYNA-N ROHFNLRQFUQHCH-UHFFFAOYSA-N
Pyroglutamic acid ODHCTXKNWHHXJC-UHFFFAOYNA-N ODHCTXKNWHHXJC-UHFFFAOYSA-N
Threonine AYFVYJQAPQTCCC-UHFFFAOYNA-N AYFVYJQAPQTCCC-UHFFFAOYSA-N
Could this be easily patched, or is there a workaround? I guess I could use the SMILES instead of the InChIKeys.
Thanks!
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Vendor specific software / Compound Discoverer Bug
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MS-DIAL / Few MS Annotations
I'm trying to process a DDA lipidomics sample set I have and after running identification, I'm getting a lot a MS1 annotations (without MS2), but very few assignments that use the MS2s (164 vs . Looking at the data by hand, the MS2 look to be of at least moderate quality, so I'm not sure why there would be so few MS2 annotations.
Has this happened to anyone else? Do you know what parameters might need to be adjusted? I'm using an LTQ-Orbitrap in case that's relevant.
Thanks,
~Matthew
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MS-DIAL / Library Installation Error
I am trying to get MS-DIAL started to compare it to other metabolomics programs and I downloaded library files from the MS-DIAL homepage http://prime.psc.riken.jp/compms/msdial/main.html#MSP. After trying to run the .msp file, I got the error: THIS PATCH PACKAGE COULD NOT BE OPENED. Has this happened to anyone else? Any advice?
Thanks!
Matthew