Compound assembly

Abstract

A method of processing mass spectral data is provided, said data comprising a plurality of MS1 mass spectra and a plurality of MSN mass spectra (N≥2), with each mass spectrum having a respective associated retention time. The method comprises: detecting a group of features 100 in the plurality of MS1 mass spectra having corresponding retention times, each feature of the group having a respective mass; for each feature of the group: (i) submitting a corresponding MSN mass spectrum to a mass spectral search engine 200 in order to obtain an identification result for that feature, and (ii) determining a candidate ion type for the feature based on a mass difference between the mass of the feature and an expected mass from the identification result; and identifying one or more compounds based on the group of features and the candidate ion type(s).