Keke Klomburg | Authors


De Novo Formula Generation with "Sub-ppm" Confidence using Compass OpenAccess and the micrOTOF

Accurate mass measurements are a key element of chemical characterization. However, the accepted mass accuracy tolerance of 3–5 ppm can still leave significant ambiguity in the proposed chemical formula. Consequently a further input from other analytical techniques such as NMR or MS/MS, along with some judgment based on the synthetic history is often required to arrive at a confident formula assignment.