The document discusses various methods and challenges for identifying compounds based on limited information such as mass, name, fingerprint, or spectral data. It describes searching public databases, calculating elemental compositions, comparing spectra, and predicting fragmentation patterns to identify molecules or narrow down candidates. Even with this information, unique identification can be difficult, and integration of additional data types may be needed.
1. Identifying toxicants and metabolites well, - Annotating in most cases Steffen Neumann Leibniz Institute of Plant Biochemistry Mass Spectrometry and Bioinformatics group [email_address]
35. GC/MS also produces nice spectra Tandem-MS and MS n in space ( QqQ, QqTOF ) or time (Orbi/Ion -trap) Molecules fragment upon collision -> CID Different MS parameters -> different spectra
77. log K ow (ChemSpider) -> Caveat: “If any one of your hints (m/z, RT, Fragmentation, …) is wrong, then the whole assignment is wrong.” (D. S. Richards, What is Structure Elucidation, Structure 2010, Hinckley, UK, 24 February 2010)