Structure elucidation of unknown small molecules by mass spectrometry is a challenge despite advances in instrumentation. The first crucial step is to obtain correct elemental compositions. In order to automatically constrain the thousands of possible ca
000 and ~ 31,000 unique elemental compositions, respectively and combined a total of 68,237 unique formulas). The NIST02 mass spectral database was additionally used for special test cases. The mass spectral databases were selected for rule development because mass spectrometry...
For theoretical mass calculation in the peptide calculator, amino acid sequences for conglutin isoforms (Uniprot Q6PSU2-1, Q6PSU2-4 and Q647G9) were used, including the sequence conflicts. To take into account hydroxylation of proline as a posttranslational modification, partial reduction and ...