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Mass spectrometric data analysis allowing quantitative determination of structural isomers within Mixtures of Compounds

Ref-Nr: TA-TM 1080


The new analytical method presented herein allows the qualitative and quantitative analysis of structurally isomeric compounds of a mixture by mass spectrometry without the need of separating the constituents of the mixture beforehand.


Quantitative mass spectrometry is one of the most powerful tools for chemical analysis in many areas, e.g. science, environmental analysis, in-line process analysis, forensic investigations etc. Often it is important to discern between structural isomers of a certain compound within a mixture of compounds. Usually then it is necessary to perform a separation of the substances / isomers forming the mixture, e. g. via chromatography, before analysing the separated substances / isomers via mass spectrometry.


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This is achieved by an advanced way of data acquisition and data analysis where the intricate differences within the mass spectra of structural isomers are analysed in time. This multidimensional approach makes use of ultra-short laser pulses, which are being modulated in their spectral phase φ(ω), thus leading to a multitude of information being contained in the signals of every acquired mass spectrum. These "hidden informations" are then subsequently evaluated by means of data mining within the mass spectra.


The technology simplifies, resp. even eliminates sample preparation / chemical separation for mass spectroscopic analysis and by doing so saves time and cost of chemical analysis.


The current technology offer enhances the analytical possibilities provided by mass spectroscopy and at the same time reduces the need for sample preparation to a great extent. It may therefore be applied in nearly all fields of chemical analytics where mass spectrometry is applied.


Taken TOF LC MS as an exemplary sub-segment of the whole mass spectrometer market (estimated revenue by Frost&Sullivan to be about 4 billion US-$ in 2020), the global market for the technology presented herein may be guessed to be about 740 million US-$ in 2020.

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Mass spectrometry, fs-LIMS, data analysis, data acquisition, quantitative analysis of mixtures of structural isomers

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