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Agilent Unknowns Analysis - Search Algorithm

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Hi Everyone

I started using Unknowns Analysis a while ago. I understand most of the functions and parameters in the program, but there is something that has been on my mind recently. I have noticed that when I compare the results of my standards in the Unknowns Analysis to the NIST I can see that the NIST is far better at predictions, having the top hit listed as the correct compound. Meanwhile the Agilent software is not so accurate. For the record, I am familiar with the forward and reverse search functions and it does not really matter how well I optimize it for the batch, the NIST still predicts the component far more accurately.  

Is there any way I can implement the search algorithm of the NIST to the Unknowns Analysis software. I am aware of the GotoNISTMSProgram.Unknowns script, but that just exports the spectrum of the single component to NIST. I am looking for something automatic. 

Thanks. 

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  • 0

    Did you continue with this at all? 

    I haven't personally found that there is much discrepancy with my samples, but coming from another software which does give a reverse and forward search score from NIST i did write a small script that allows me to send all components over to NIST so I can see the reverse score, or use another search algo in the MS Search software (no return of data back to UA).

    I haven't automated it fully, so it doesn't open MS Search and send the file (yet) Instead this is my process:

    1. Open MS Search and set up whatever config / search options / params I want

    2. Run custom script that gets all components and creates an .msp file. Modifying the included 'ExportCEF' C# scripts so that they export to .msp format instead of .cef was my approach. .msp format requirements can be found online.

    3. Manually open the new .msp file in MS Search.

Reply
  • 0

    Did you continue with this at all? 

    I haven't personally found that there is much discrepancy with my samples, but coming from another software which does give a reverse and forward search score from NIST i did write a small script that allows me to send all components over to NIST so I can see the reverse score, or use another search algo in the MS Search software (no return of data back to UA).

    I haven't automated it fully, so it doesn't open MS Search and send the file (yet) Instead this is my process:

    1. Open MS Search and set up whatever config / search options / params I want

    2. Run custom script that gets all components and creates an .msp file. Modifying the included 'ExportCEF' C# scripts so that they export to .msp format instead of .cef was my approach. .msp format requirements can be found online.

    3. Manually open the new .msp file in MS Search.

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