Chemometrics

Julien Wist / 2017 / Universidad del Valle
Andrés Bernal / 2017 / ???
Torben Kimhofer / 2018 / Imperial College, London

An up-to-date version of this notebook can be found here: https://github.com/jwist/chemometrics/

type of experimental variations

• degree of freedoms vs sources of "experimental noise" (operator, shimming, instrumentation, calibration, sampling protocols)
• variations propoer to experimental design (age, sex, volume, concentration of sample, ...)

QC - strategies

• buffer control / buffer blank
• sample pooling (internal)
• sample pooling (external, long term)
• control sample from experimental design

question that should be answered by this chapter:

• look at the data!
• what quality control sample would you acquire
• what makes a "good" acquired spectra (NMR, MS)

linewidth analysis

water suppression

baseline (phase correction, macromolecules)

QC analysis (PCA / univariate analysis)