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Chemometrics – Software to the Rescue

Martin Perkins

9th May 2018

Camilla Liscio, Chemometrics, Mass Profiler Professional, MassHunter Qualitative Analysis, MassHunter Unknowns Analysis, Metabolomics, Newsletter, Profinder, Software,


All analytical data is comprised of both information and noise and, sometimes, without the aid of statistics, it can be hard or indeed impossible to tell the difference between the two.

Chemometrics, is widely used in analytical chemistry. Disciplines such as Metabolomics depend upon it to make sense of huge and complex data sets. However, the complexity of the statistics involved often discourages analysts from applying it to other fields where it can help.

If you have access to a team of statisticians then there may not be a problem, as the necessary support is on tap; if you don’t have advanced statistics as part of your and your team’s skill-set, then the challenges can seem daunting.

When it is appropriate, we use chemometrics in our laboratory. None of us claim to be experts in statistics, but software packages are now so good, that chemometrics has become accessible to mere mortals.

So what exactly is available?

  • Feature extraction softwares: cutting-edge feature-finding algorithms allow the user to extract the relevant compounds from the background noise.  MassHunter Qualitative Analysis, MassHunter Unknowns Analysis and Profinder are all valuable options to tackle chromatographic deconvolution and library search.
  • Data mining software: discovering patterns in large data sets is crucial to data interpretation. Mass Profiler Professional provides a fully functional chemometrics package that works seamlessly with MassHunter. Some knowledge of statistics is needed, but, most of the difficult work is taken care of behind the scenes.

There are other several options available but these are the tools we know and use on a regular basis.

We’d love to help you getting to know and appreciate them as much as we do.  If you are interested, get in touch!