Chemometric Outlier Detection and Classification of 2D-NMR Spectra

This is the landing page for the use of Interlab on the data from the NISTmAb Interlaboratory Study. The analysis posted here can also be found at our publication in Chemometrics and Intelligent Laboratory Systems. Below, you can find links to the data processing page and the three cases discussed in the paper.

Contents

Contents:

• Processing the 2-D NMR data
  • Imports
  • Data Scaling
  • Reading data and metadata
  • Processing the data
  • Preparing the interlab_py analysis
• Outlier Detection: Non-Recursive
  • Imports
  • Calculate probability scores and find outliers
  • Outlier spectra
• Outlier Detection: Recursive
  • Imports
  • Calculate probability scores and find outliers
  • Outlier spectra
• Outlier Detection: Refit to single population
  • Imports
  • Calculate probability scores and find outliers
  • Outlier spectra