Advances in structure elucidation of small molecules using mass spectrometry

摘要: The structural elucidation of small molecules using mass spectrometry plays an important role in modern life sciences and bioanalytical approaches. This review covers different soft hard ionization techniques figures merit for spectrometers, such as resolving power, accuracy, isotopic abundance accurate multiple-stage MS(n) capability, well hybrid spectrometric orthogonal chromatographic latter part discusses spectral data handling strategies, which includes background noise subtraction, adduct formation detection, charge state determination, measurements, elemental composition determinations, complex data-dependent setups with ion maps trees. importance library search algorithms tandem spectra tree libraries that combine are outlined. successive chapter fragmentation pathways, biotransformation reactions drug metabolism studies, the simulation generation silico spectra, expert systems interpretation, use computational chemistry to explain gas-phase phenomena. A single hyphenated approaches including deconvolution clean cheminformatics structure retention relationships, index predictions gas liquid chromatography. last section reviews current electronic sharing software development advancement molecules.