SmartFormula 3D – the New Dimension in Substance Identification – From Mass Spectrum to Chemical Formula
| Type: | Application |
Technical Note |
Food & Environmental, Metabolomics Studies, Gen. Pharma & Chemistry |
| Number: | Technology |
TN-26 |
OTOF |
| Year | Products |
2008 |
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| Author | |
Dr. Verena Tellstroem, Dr. Ralf Dunsbach, Bruker Daltonik GmbH, Bremen, Germany |
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| Reference | |
Technical Note TN-26 |
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Abstract |
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The identification of an unknown chemical substance by mass spectrometry alone is still a challenge even for experienced scientists. A mass accuracy of 2 ppm, which is typical for the latest benchtop time-of-flight mass spectrometers, is insufficient for unambiguous identification of larger molecules. It has been shown recently that even a mass accuracy of 0.1ppm (which no mass spectrometer can achieve) cannot guarantee a clear assignment of the molecular formula. For identification of metabolites it has been calculated that mass spectrometers with 3ppm mass accuracy and 2% error for isotopic abundance pattern outperform mass spectrometers with less than 1ppm mass accuracy or even 0.1ppm mass accuracy (calculated from simulations) which do not include the isotopic pattern in the calculation of the molecular formulae [1]. Quite often other information is needed for a distinct identification such as NMR data or elemental analysis if the isotopic pattern is not considered in the calculation. Collecting this information (even if possible) requires time and money. It would be much easier if the necessary information for compound identification could be extracted from just mass spectra. |
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