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, Katherine Schultz, Richard E. Overstreet, Peter S. Rice, Ethan King, Julia Nguyen, Dylan H. Ross, Vivian Lin, Grace Y Deng, Eva Brayfindley, Bobbie‐Jo Webb‐Robertson, Simone Raugei, Yehia M. Ibrahim, , 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.
bioRxiv · Apr 27, 2026 · PreprintScientific Communication & Education