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Algorithmic Mass Spectrometry
This advanced PDF explores mass spectrometry from the computational and algorithmic perspective. Peptide de novo sequencing, database searching, and comparing mass spectra using significance testing, such as p-values and E-values, are discussed in this note. It also covers isotope distributions and fragmentation patterns to shed light on the mathematical aspects behind its analysis of mass spectrometry data. It reaches more complex dimensions and discusses issues like glycan sequencing, machine learning, and decomposition of the isotope pattern. Finally, the note is an invaluable resource for anyone interested in mass spectrometry and computational methods, providing a foundation for yet more complicated applications in bioinformatics and structural biology.
Author(s): Sebastian Bocker
253 Pages 
This resource from the Scripps Center for Metabolomics introduces the fundamental concepts of mass spectrometry (MS), so it is very good for beginners. It includes the most essential facts about MS that concern the principles of ionization, mass analyzers, and detectors, as well as information on the vacuum system required for MS analysis. The note gives foundational knowledge of how MS works: from the generation of ions from a sample to the separation process and on to detection. Suitable for practitioners who are just beginning a career in analytical chemistry or metabolomics, it provides an easily accessible introduction to the technology and applications in the analysis of complex molecular systems.
Author(s): Scripps Center for Metabolomics
NA Pages
Tandem Mass Spectrometry Molecular Characterization
This book serves as an introduction to tandem mass spectrometry (MS/MS) and its role in molecular characterization in chemical and biological research areas. It is tailored to professionals and students alike and assesses the application of MS/MS in studying complex molecules such as drugs, metabolites, carbohydrates, and proteins. The authors explain how tandem mass spectrometry can provide detailed structural information and insights into post-translational modifications. This resource is ideal for those looking to understand the powerful applications of MS/MS in molecular biology and chemistry, with emphasis on its versatility in biological and pharmaceutical sciences.
Author(s): Ana Varela Coelho and Catarina de Matos Ferraz Franco
204 Pages