Compound assembly

A method of processing mass spectral data, the mass spectral data comprising a plurality of sample files, with each sample file comprising plural MS1 mass spectra and plural MSN (N≥2) mass spectra, with each mass spectrum having a respective associated retention time, the method comprising:

• for each sample file:
• detecting a plurality of features-per-file in the MS1 mass spectra of that sample file, with each feature-per-file having a respective mass and a respective retention time;
• forming a plurality of features from the features-per-file by grouping features-per-file that have corresponding masses and corresponding retention times;
• forming a group of features by grouping features that have corresponding retention times, and forming a corresponding group of features-per-file in each sample file;
• and then
• for each group of features-per-file in a respective sample file:
• (i) determining one or more clusters of features-per-file, wherein each cluster of features-per-file includes one or more features-per-file of the group, and possibly corresponds to a respective compound;
• (ii) determining, for the group of features-per-file, one or more arrangements of the clusters of features-per-file, wherein each arrangement includes one or more non-conflicting clusters of features-per-file;
• and
• (iii) selecting, for the group of features-per-file, a preferred arrangement from the one or more arrangements of clusters of features-per-file;
• and then, based on the preferred arrangements for the plurality of sample files:
• (iv) determining, for the group of features, one or more arrangements of clusters of features, wherein each cluster of features includes one or more features of the group of features and possibly corresponds to a respective compound, and wherein each arrangement includes one or more non-conflicting clusters of features;
• and
• (v) selecting, for the group of features, a preferred arrangement from the one or more arrangements of clusters of features;
• and then
• identifying one or more compounds based on the preferred arrangement of clusters of features.

A method of processing mass spectral data, the mass spectral data comprising a plurality of MS1 mass spectra and a plurality of MSN (N≥2) mass spectra, with each mass spectrum having a respective associated retention time, the method comprising:

• detecting a group of features in the plurality of MS1 mass spectra, wherein each feature of the group has a respective mass, and wherein the features of the group have corresponding retention times;
• for each of one or more features of the group:
• (i) submitting a corresponding MSN mass spectrum to a mass spectral search engine in order to obtain an identification result for that feature, and (ii) providing, as part of the identification result, the mass of one or more expected in-source fragments of the feature;
• assigning an in-source fragment ion type to any feature of the group that has a mass corresponding to the mass of an expected in-source fragment of another feature in the group;
• and
• identifying one or more compounds based on the group of features and the in-source fragment ion type(s).