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NIST Spectrum

Clicking on the NIST button in the MSC Pro Spectrum window will send the currently displayed mass spectrum to the NIST library where it will be searched.  In this example, the spectrum for 4-chlorobiphenyl was sent to the NIST (demo) Library:




Mass Spec Interpreter (NIST)

If Spectrum has been opened from the Autofragmentation window then an additional item will be enabled on the Evaluate menu in Spectrum which is labeled NIST MS Interpreter.  Clicking on that option will open the NIST MSI program that can be used for further examination of the molecule and spectrum.  When the MS Interpreter window opens the current structure and mass spectrum in Mass Spec Calculator will be automatically sent and incorporated into MSI.  The analysis functions of the program can then be used to further evaluate the mass spectrum.

If the NIST MSI program opens and the spectrum is not displayed in the bottom part of the MSI window, then move the cursor to the window and press Ctrl-V to paste the spectrum data from the clipboard.  A failure to display the spectrum should rarely occur.  If this failure to display the spectrum properly occurs with any frequency then a program adjustment in MSC Pro may be helpful.  The Delay box on page 2 of Preferences is set to 100 by default.  Setting that value higher such as to 200 or 300 may be needed.  Higher values will delay pasting of the spectrum and can be used to compensate for slower computers or high processor activity from other programs running on the system.  The value in Delay is the number of milliseconds the program will wait before sending a windows message to the newly opened MSI program to load the spectrum file.