How reliable is MS-MS for de novo molecular structure determination?

‍

Background:

The recent study by van Tetering et al. (2024)¹ in Communications Chemistry has revealed a startling fact: the vast majority of structures predicted by in-silico databases used in MS-MS analysis are incorrect. This finding challenges the reliability of a widely-used method in molecular identification and highlights the need for more accurate techniques.

The Challenge:

Accurate molecular structure determination is crucial in various fields, from drug discovery to metabolomics. Traditional MS-MS methods, while powerful, struggle to differentiate between structures with identical masses, leading to potential misidentifications and missed opportunities in research and diagnostics.

‍

Isospec Analytics' Solution:

Our approach takes infrared spectroscopy to new heights by integrating it with mass spectrometry at cryogenic temperatures. This innovative technique results in:

1. Sharper spectral features
2. Exquisite sensitivity to slight differences in molecular structure
3. Ability to distinguish subtly different isomers of glycans and metabolites

Results and Impact:

By measuring infrared spectra of molecules inside a mass spectrometer at cryogenic temperatures, Isospec Analytics achieves unparalleled accuracy in molecular structure determination. This breakthrough allows researchers to:

• Confidently identify complex molecules
• Distinguish between closely related isomers
• Accelerate research in fields such as glycomics and metabolomics

Conclusion:

As the limitations of traditional MS-MS become more apparent, Isospec Analytics' cryogenic IR spectroscopy emerges as a game-changing solution. By providing highly accurate molecular structure information, we're enabling researchers to push the boundaries of molecular science and opening new avenues for discovery in health, medicine, and beyond.

‍

¹ van Tetering, L.; Spies, S.; Wildeman, Q. D. K.; Houthuijs, K. J.; van Outersterp, R. E.; Martens, J.; Wevers, R.A.; Wishart, D. S.; Berden, G.; Oomens, J. A spectroscopic test suggests that fragment ion structureannotaHons in MS/MS libraries are frequently incorrect. Commun. Chem. 2024, 7 (1), DOI: 10.1038/s42004-024-01112-7.

‍

‍