Classifying Host-Guest Topology with Ion Mobility-Mass Spectrometry and Machine Learning.

[en] Elucidating the topology of host-guest complexes is essential for the rational design of supramolecular assemblies. Building on the recent success of data-driven approaches, we evaluate the combination of ion mobility-mass spectrometry (IMS-MS), density functional theory (DFT) featurization, and machine learning to predict and classify the binding modes of 1:1 complexes formed between cucurbit[6]uril (CB6) and diamine guests. Training a regression model with DFT-derived molecular descriptors and experimentally determined collisional cross sections (CCS) enables predicting the CCS of host-guest complexes with a diverse set of diamine guests. The predicted values naturally separate in two distinct groups corresponding respectively to inclusion and exclusion complexes, thereby enabling topology classification. This approach demonstrates that DFT-featurization and IMS-MS data capture well host-guest topology and provide a framework for the data-driven design of supramolecular assemblies.

Research center :

CISMA - Centre Interdisciplinaire de Spectrométrie de Masse

Disciplines :

Chemistry

Author, co-author :

DUEZ, Quentin ; Université de Mons - UMONS > Faculté des Sciences > Service de Synthèse et spectrométrie de masse organiques

Lefebvre, Charlotte ; Université de Mons - UMONS > Faculté des Sciences > Service de Synthèse et spectrométrie de masse organiques

DE WINTER, Julien ; Université de Mons - UMONS > Faculté des Sciences > Service de Synthèse et spectrométrie de masse organiques

Cornil, Jérôme ; Université de Mons - UMONS > Faculté des Sciences > Service de Chimie des matériaux nouveaux

GERBAUX, Pascal ; Université de Mons - UMONS > Faculté des Sciences > Service de Synthèse et spectrométrie de masse organiques

Language :

English

Title :

Classifying Host-Guest Topology with Ion Mobility-Mass Spectrometry and Machine Learning.

Publication date :

31 July 2025

Journal title :

Journal of Physical Chemistry Letters

eISSN :

1948-7185

Publisher :

American Chemical Society (ACS), United States

Volume :

Issue :

Pages :

7551 - 7559

Peer reviewed :

Peer Reviewed verified by ORBi

Additional URL :

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.5c01525

Research unit :

S836 - Synthèse et spectrométrie de masse organiques
S817 - Chimie des matériaux nouveaux

Research institute :

Biosciences
Matériaux

Funders :

F.R.S.-FNRS - Fonds de la Recherche Scientifique

Data Set :

https://zenodo.org/records/16418811

Available on ORBi UMONS :

since 29 September 2025

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