Fr, 15.12.2023 | Original article from: Mass Spec Interpretation Services/James Little
In the tenth part of the training we will have a look at converting NIST User libraries to KnowItAll Format.Wiley KnowItAll Mass Spec Training - Part 10. Converting NIST User Libraries to KnowItAll Format
James Little: Wiley KnowItAll Mass Spec Training - Part 10. Converting NIST User Libraries to KnowItAll Format
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 tenth part we will look at:
Detailed Handouts including tables of content are available in the LabRulezGCMS library.
- Creating NIST Libraries to Wiley Libraries
- First Export the NIST Library
- Import the SDF File Into Wiley KnowItAll MineIt Program
- Map the Fields in NIST Library Into the Wiley Format
- “Store as Numeric Value” Issue
- Mapping Values
- Final Steps
- MoNA EI Libraries
Future parts will focus on:
- Part 1. KnowIt All Introduction
- Part 2. ProcessIt for Manual Processing of EI GC-MS Data
- 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 11. Making a User Library Using NIST MS Interpreter and PubChem
- Part 12. Real World Example with IR and MS Combined searches
