Structure Elucidation of Unknown Metabolites (2) – De Novo vs Look-Up
There has always been a bit of confusion in the terminology around the subject of computer-assisted structure elucidation (CASE), so let’s define some terms: Structure Elucidation – Determining the structure of truly unknown compounds de-novo from spectroscopic (or earlier by hard core chemistry :)) experiments Structure Identification – Recovering the structure of already known compounds […]