A patent has been granted to Skoltech scientists for a new method that enables more accurate detection of complex mixture components using mass spectrometry.

Mass spectrometry is used to analyze a substance by ionizing its neutral molecules (i.e. converting them into charged ions) and then measuring their masses using electromagnetic fields to distinguish between ions with different masses. Molecules are then identified by locating their constituent atoms and their arrangement based on the ion masses and products of their decomposition which occurs in ion traps where ions collide with molecules, electrons or photons.

“Mass spectrometry is the most accurate and sensitive method which in fact resembles a molecular weight scale, therefore, to learn more about the analyzed substances, they should be modified in such a way that the changes in weight unambiguously reflect the structural properties,” explains Yury Kostyukevich, an associate professor at the Skoltech Center for Computational and Data-Intensive Science and Engineering (CDISE).

Measuring the weights of a molecule and its fragments often fails to precisely determine the molecule’s composition and structure, since the same weight may correspond to different combinations of atoms. The scientists proposed enhancing the identification process with the information about the molecule structure obtained from two additional tests involving exchange reactions of light and heavy hydrogen isotopes (hydrogen and deuterium) and light and heavy oxygen isotopes (¹⁶O and ¹⁸O).

The new method enables simultaneously identifying structural fragments in all compounds in complex biological mixtures, such as blood or urine. The information about structural fragments provides a more reliable identification result. The new technique has already been used to search for doping and illegal drugs.

“We are collaborating with the Health Ministry’s Central Chemical and Toxicological Laboratory which provides urine samples of individuals assumed to have used illegal drugs. Our method displays the reliability of identification over 10 times that of classical approaches. There is an enormous variety of chemicals around us, and sometimes it is difficult to tell doping or illegal drugs from food additives or exotic foods. Aware that the test result may decide someone’s fate, we must do all we can to avoid mistakes,” says professor Evgeny Nikolaev, head of the Skoltech Lab of Mass Spectrometry and an Associate Member of RAS.

The proposed approach requires minimum improvement of commercial mass spectrometers and can be implemented on any devices, including those already used by clinics and laboratories. The authors plan to manufacture and sell a specialized ion source, a set of reagents and software in order to adapt mass spectrometers for the new analysis technique.

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