Abstract
The autoxidation of triglyceride (or triacylglycerol, TAG) is a poorly understood complex system. It is known from mass spectrometry measurements that, although initiated by a single molecule, this system involves an abundance of intermediate species and a complex network of reactions. For this reason, the attribution of the mass peaks to exact molecular structures is difficult without additional information about the system. We provide such information using a graph theory-based algorithm. Our algorithm performs an automatic discovery of the chemical reaction network that is responsible for the complexity of the mass spectra in drying oils. This knowledge is then applied to match experimentally measured mass spectra with computationally predicted molecular graphs. We demonstrate this methodology on the autoxidation of triolein as measured by electrospray ionization-mass spectrometry (ESI-MS). Our protocol can be readily applied to investigate other oils and their mixtures.
| Original language | English |
|---|---|
| Pages (from-to) | 1457-1469 |
| Number of pages | 13 |
| Journal | Journal of Chemical Information and Modeling |
| Volume | 61 |
| Issue number | 3 |
| DOIs | |
| Publication status | Published - 22 Mar 2021 |
Bibliographical note
Funding Information:Y.O. gratefully acknowledges financial support for PREDAGIO project from The Netherlands Organisation for Scientific Research (NWO). Andrea Gargano is acknowledged for his constructive criticism on the manuscript. A.A.G. thanks AkzoNobel (The Netherlands) for funding; Rob Erdmann of the Rijksmuseum for support in Python; The Cultural Heritage Agency of the Netherlands (RCE) for providing the ESI-MS and the automatic muller (on permanent loan from Old Holland); and Art Ness Proaño Gaibor, Klaas Jan van den Berg, Federica Parlanti, and Fabiana Di Gianvincenzo of the RCE for assistance during experiments.
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