Cracking Complex Chemistry Faster: A New Automated Way to Read Mass Spectra

Published February 10, 2026

Mass Difference Recalibration Process

MagLab scientists developed a fully automated method to quickly and accurately calibrate extremely complex mass spectra. The technique compares millions of tiny mass differences between molecules and matches them to known atomic masses from the periodic table. The unmatched precision of the 21 T mass spectrometer was essential for making this new calibration method possible.

What is the finding

MagLab scientists developed a fully automated method to quickly and accurately calibrate extremely complex mass spectra. The technique compares millions of tiny mass differences between molecules and matches them to known atomic masses from the periodic table. Because every mass difference must correspond to a combination of atoms, the system can self‑calibrate without needing known reference molecules.

Why is this important?

Researchers perform research at the Ion Cyclotron Resonance Facility, housed within the MagLab, to understand the complex world we live in and analyze extremely complex samples that can produce thousands to over a million molecular signals each. Older calibration methods were slow, manual, and required knowledge of the exact molecular identity of at least 2 peaks in the mass spectrum (internal calibrants). The new method is fast, automated, and requires no prior molecular knowledge. This dramatically reduces data‑processing time and prevents scientists from being overwhelmed by growing data volumes.

Who did the research?

Rodgers, R. P.^1,2, Hendrickson, C.L.¹, Montenegro, C.A.H.¹, Tello-Rodríguez, Á. J.¹; Potu, T.¹, Shung, B.¹, Hagan, M.¹, Weisbrod, C.R.¹, Giusti, P.³, Rüger, C. P.⁴, Aguilera, M. L.¹, Vallverdu, G. S.²

¹National MagLab, USA. ²Universite de Pau et des Pays de l’Adour, France. ³TotalEnergies, France. ⁴Universität Rostock, Germany.

Why did they need the MagLab?

The MagLab’s 21‑tesla mass spectrometer can distinguish molecules with extraordinarily small mass differences (less than the mass of an electron). This unmatched precision is essential for resolving complex samples and making the new calibration method possible.