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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 2: ProcessIt for Manual Processing of EI GC-MS Data

Th, 27.7.2023
| Original article from: Mass Spec Interpretation Services/James Little
In the second part of the KnowItAll Software series, we will look at module ProcessIt for Manual Processing of EI GC-MS Data.
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James Little: Wiley KnowItAll Mass Spec Training: Wiley KnowItAll Mass Spec Training - Part 2: ProcessIt for Manual Processing of EI GC-MS Data

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 second part we will look at:

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

  • Open ProcessIt In Spectral Processing Group of Programs And Test Files Such as V50.cdf Found in MS Expert Folder
  • Horizontal Zoom or Box Zoom Mode to Expand Chromatogram
  • After Zooming, MUST Right Click and Get Select Option to Click on Chromatogram Window to Get a Spectrum or Get Pointer from Menu Bar
  • Select Spectrum of Interest by Left Click on Peak of Interest In Chromatogram Window, Sent to Bottom Display
  • Center Window Can Be Minimized by Hovering Over the Line On the Edge of Its Box to the Mouse Pointer Changes
  • Select Either Show Unit Masses for Nominal Mass Data or Show Accurate Masses for Accurate Mass Analyses
  • Manually Obtaining Average Spectra Over a Range
  • Manually Subtracting Background from a Range of Spectra
  • Changing Background and Foreground Ranges
  • Removing Background and Foreground Ranges
  • More Than One File Can Be Open at a Time

Future parts will focus on:

  • Part 1. KnowIt All Introduction
  • Part 3. SearchIt/MineIt: Similarity Library Search
  • Part 4. SearchIt/MineIt; Novel New Adaptive Library Search
  • Part 5. SearchIt/MineIt: Unresolved Peak Analyses and Library Search
  • Part 6. MS Expert: Deconvolution of Mixtures with Library Search
  • Part 7. Interchange of Spectra Between KnowItAll and NIST Search
  • Part 8. Tips for Drawing Structures and Structure Searches in ChemWindow
  • Part 9. Structure Interchange Between KnowItAll and NIST plus MS Interpreter
  • Part 10. Converting NIST Libraries to Wiley Format
  • Part 11. Making a User Library Using NIST MS Interpreter and PubChem
  • Part 12. Real World Example with IR and MS Combined searches
James Little/Mass Spec Interpretation Services
 

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