Blind extraction of more than two pure components out of spectroscopic or spectrometric measurement of only two mixtures by means of sparse componen...

Blind extraction of more than two pure components out of spectroscopic or spectrometric measurement of only two mixtures by means of sparse component analysis

Market opportunity

The invention can be applied to identification of the compounds in pharmaceutical industry, chemical synthesis, food quality inspection and environmental pollution inspection. Application of the proposed invention is in form of software package for data analysis.
Main advantage of the invention is that it can extract more than two pure components out of only two mixtures. This way, number of measurements can be reduced which brings many advantages and savings regarding time and resources. Another big advantage is that number of components within mixtures can be unknown. Existing methods for pure components extraction use either library based approach, or one of the blind source separation (BSS) methods that require the number of mixtures to be equal to or greater than unknown number of pure components. Two widely used methods with described limitation are independent component analysis (ICA) and nonnegative matrix factorization (NMF). 

Innovation description

Invention generally relates to a computer-implemented system for processing data for the purpose of blind extraction of pure components from the mixtures recorded in the fields of spectroscopy and spectrometry. Specifically, the invention relates to the application of the method of sparse component analysis (SCA), to blind decomposition of two spectroscopic data (also called mixtures) into more than two pure components. 
Spectroscopic data refers to data gathered by nuclear magnetic resonance (NMR) spectroscopy, electron paramagnetic resonance (EPR) spectroscopy, infrared (IR) spectroscopy, ultraviolet (UV) spectroscopy, Raman spectroscopy or mass spectrometry. 

Intellectual property status

This innovation is the subject of US and EU patent application. Rudjer Innovations Ltd offers patent application as well as related know-how and experience to companies interested in commercial exploitation.

Related publications:

  • I. Kopriva, I. Jeric, "Multi-component Analysis: Blind Extraction of Pure Components Mass Spectra using Sparse Component Analysis", Journal of Mass Spectrometry, DOI: 10.1002/jms.1627
  • I. Kopriva, I. Jeric, V. Smrecki, "Extraction of multiple pure component 1H and 13C NMR spectra from two mixtures: novel solution obtained by sparse component analysis-based blind decomposition", Analytica Chimica Acta DOI: 10.1016/j.aca.2009.09.019.
  • I. Kopriva, I. Jeric, A. Cichocki, "Blind Decomposition of Infrared Spectra Using Flexible Component Analysis", Chemometrics and intelligent laboratory systems, 97 (2009), 2; 170-178.