A system comprising: a database server; and a plurality of processing nodes configured to: receive mass spectrometry data from a plurality of samples, the plurality of samples having compounds found in multiple of the plurality of samples; align the mass spectrometry data to correct for changes in retention time to generate a reference alignment; cluster features across the plurality of samples to identify compounds found in multiple samples, the features including peaks in the mass spectrometry data; store the reference alignment and clustered compound data to the database server; receive additional mass spectrometry data from additional samples, the additional mass spectrometry data having features including peaks indicative of compounds of the additional samples; align the additional mass spectrometry data to the reference alignment within the database; correlate the compounds from the additional samples with the clustered compound data to identify matching compounds found in both the additional samples and clustered compound data, and to identify additional compounds found in the additional samples but not in the clustered compound data; classify the compounds; perform statistical analysis on the classified compounds to identify additional compounds meeting a threshold criteria indicative that the additional compounds are outside of the distribution of the clustered compound data; and provide an indication of the additional compounds meeting the threshold criteria. a database server; and a plurality of processing nodes configured to: receive mass spectrometry data from a plurality of samples, the plurality of samples having compounds found in multiple of the plurality of samples; align the mass spectrometry data to correct for changes in retention time to generate a reference alignment; cluster features across the plurality of samples to identify compounds found in multiple samples, the features including peaks in the mass spectrometry data; store the reference alignment and clustered compound data to the database server; receive additional mass spectrometry data from additional samples, the additional mass spectrometry data having features including peaks indicative of compounds of the additional samples; align the additional mass spectrometry data to the reference alignment within the database; correlate the compounds from the additional samples with the clustered compound data to identify matching compounds found in both the additional samples and clustered compound data, and to identify additional compounds found in the additional samples but not in the clustered compound data; classify the compounds; perform statistical analysis on the classified compounds to identify additional compounds meeting a threshold criteria indicative that the additional compounds are outside of the distribution of the clustered compound data; and provide an indication of the additional compounds meeting the threshold criteria. receive mass spectrometry data from a plurality of samples, the plurality of samples having compounds found in multiple of the plurality of samples; align the mass spectrometry data to correct for changes in retention time to generate a reference alignment; cluster features across the plurality of samples to identify compounds found in multiple samples, the features including peaks in the mass spectrometry data; store the reference alignment and clustered compound data to the database server; receive additional mass spectrometry data from additional samples, the additional mass spectrometry data having features including peaks indicative of compounds of the additional samples; align the additional mass spectrometry data to the reference alignment within the database; correlate the compounds from the additional samples with the clustered compound data to identify matching compounds found in both the additional samples and clustered compound data, and to identify additional compounds found in the additional samples but not in the clustered compound data; classify the compounds; perform statistical analysis on the classified compounds to identify additional compounds meeting a threshold criteria indicative that the additional compounds are outside of the distribution of the clustered compound data; and provide an indication of the additional compounds meeting the threshold criteria.