About Classifion

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 Written by and
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Teodor Krastev

 

What...
Classifion is a freeware chemometrics software for classification of substances using their mass-spectra. The used multivariate analysis is based on Principal Component Analysis with Mahalanobis Distance (PCA-MD) and it is of one class classifier category. Classifion has been tested using mass-spectra, but there is no limitation to be used with any other kind of characteristic spectra (e.g. VIS, IR, NMR). The only twist is to find appropriate channel (bin) size, which in case of mass-spec is naturally the mass number.

Where does it sit...
Almost every mass-spectrometry lab is equipped with spectral-library search program with tens of thousands of spectra of pure compounds. The problems begin when you have very complex substances or using mass-spec methods different from those used in the spec-libraries. In some cases you don't need to know what exactly is in the sample, but simply does it belong to a class of samples you already measured. In all these cases you need to use classification software. But most of them are general purposed and require certain knowledge of the statistical methods used.
Here Classifion sits, offering you a classification with specialized for mass-spectrometry environment and automation allowing you to "avoid the depths of contemporary statistics", so you can concentrate on your immediate work.

How does it work...
Classifion needs to be "trained" using several measured spectra per substance. The "training" itself could be conducted automatically or manually (supervised). The aim of the training is to extract substance specific information based on statistical  characteristics, not the interpretation of the mass-spectra. Having some knowledge on the mass-spectra structure could improve classification precision, but it is not a requirement. Mathematically speaking the extraction is down to reducing the dimensionality of the spectra variable space (to each mass corresponds one dimension). PCA is well-known such technique, which offers other advantages as ordering the principal component by "significance" (useful for noise reduction).

Classifion can train itself entirely on autopilot. Just import your data, run Autopilot, sit back and enjoy the view. The results will show you how successful the training was, so in case of problem you should re-examine your data or do supervised training.

The feature which makes Classifion better than the most of PCA software out there, is the use of proper factor space for each substance separately, instead of traditional approach of using common factor space for all substances. That improves the classification precision and makes the work with Classifion similar to the spectral-library search software.

Classifion can be controlled remotely from another application (as COM server) combining remote with user access (see Client.zip example project).


Custom-designed software...
Classifion is using R project software as a statistical calculation engine.
The R Project for Statistical Computing is very powerful and yet free software, with thousands of contributors from all fields of science. So for any R stats or math a front-end (GUI) can be created as it has been done with Classifion.

If you need Classifion to be customized or further develop according to your requirements, write HERE (hourly rates).