Mon premier blog

Interpretation of Mass Spectra Frantisek Tureek, Fred W. McLafferty
Publisher: University Science Books

A new feature has been added to the MolPrime+ app's property calculation panel: the calculation of an isotopic mass distribution for the structure, which can be used to help interpret mass spectroscopy results. It generates a mass spectrum, a “fingerprint”, of each component. Since the precise structure or peptide sequence of a molecule is deciphered through the set of fragment masses, the interpretation of mass spectra requires combined use of various techniques. "The major challenge we faced is how to interpret this data, because nobody tried before to interpret mass spectrometry data of NRPs or any cyclic peptides," and no extensive database of such compounds exist, Pevzner said. Thus, the algorithm is able to decrease the computational time by compressing the data sets while increasing the throughput of the data by interpreting low S/N spectra. In addition, images of mass spectra are provided to explain how results are interpreted. In this paper, we present an efficient algorithm, CAMS (Clustering Algorithm for Mass Spectra) for clustering mass spectrometry data which increases both the sensitivity and confidence of spectral assignment. Reading and interpreting these mass spectra requires A LOT of skill. While it doesn't really go into modern developments, its certainly a great way to get started thinking about mass spectroscopy in general. CAMS utilizes a novel metric, called F-set, that amount of time for large spectral data sets. Structural characterisation of each compound was achieved through accurate mass measurement and interpretation of CID mass spectrum. Throughout the book, detailed examples underscore the growing role of mass spectrometry throughout the drug discovery and development process. The student will also get hands-on experience in the recording and interpretation of NMR and mass spectra, and in analytical techniques such as HPLC and gel permeation chromatography. This book covers the basics of mass spectra, and how to interpret them by hand. The mass spectrometer will function differently depending on what type is being used.