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James Little/Mass Spec Interpretation Services
My main interest is the identification of organic compounds by mass spectrometry in organic mixtures.
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Wiley KnowItAll Mass Spec Training - Part 11. Making a User Library Using NIST MS Interpreter and PubChem

Fr, 22.12.2023
| Original article from: Mass Spec Interpretation Services/James Little
In the eleventh part, we will learn how to makie a user library using NIST MS Interpreter and PubChem.
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James Little: Wiley KnowItAll Mass Spec Training - Part 11. Making a User Library Using NIST MS Interpreter and PubChem

Wiley released a KnowItAll version with many new powerful electron ionization gas chromatography-mass spectrometry (EI GC-MS) capabilities. I have developed FREE training videos and associated handouts covering basic and advanced MS topics that will be helpful to the new user.

Also, a Quick Reference Guide. is available.

KnowItAll is a vendor neutral data processing solution for spectral analyses which will be very valuable in unknown identifications.

It processes IR, Raman, MS, NMR, and UV data employing a large number of file formats (>170) and a total of 2.5 million reference spectra.

  • ~264K IR
  • ~25K Raman
  • ~1.25M EI mass spec
  • ~894K NMR
  • ~30K UV

Highlights:

  • Deconvolution/very fast library searching of accurate/nominal mass GC-MS data
  • Easy manual processing of nominal and accurate mass GC-MS data
  • Fast EI searches of >1.2 million spectra in <0.5 seconds
  • Amazing adaptive search for unknown ID by extending usefulness of all libraries
  • Transfer structures and spectra between NIST search and KnowItAll
  • Easy structure drawing and structure searches
  • Conversion of NIST user libraries to Wiley format
  • Easy creation of libraries using links to MS interpreter and PubChem

In the eleventh part we will look at:

Detailed Handouts including tables of content are available in the LabRulezGCMS library.

  • Skills Needed from Previous Videos and Handouts
  • Another Useful Reference on Databases
  • File Used for Demonstration
  • Process for Creating User Library (Database)

Future parts will focus on:

James Little/Mass Spec Interpretation Services
 

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