Scientific Communication & EducationbioRxivPreprint
Reference-free compound identification using computational prediction of molecular properties and multi-dimensional spectrometric measurements: a fentanyl case study
Christopher Harrilal, Adam Hollerbach, Danielle Ciesielski…·Thomas Metz
This paper identifies unknown molecules without reference libraries by combining computational predictions with spectrometric data, achieving exact identifications in a fentanyl case study.
DOI 10.64898/2026.04.22.719980