Description
Made available in DSpace on 2022-04-28T19:40:47Z (GMT). No. of bitstreams: 0 Previous issue date: 2021-12-01
National Institute of General Medical Sciences
Molecular networking connects mass spectra of molecules based on the similarity of their fragmentation patterns. However, during ionization, molecules commonly form multiple ion species with different fragmentation behavior. As a result, the fragmentation spectra of these ion species often remain unconnected in tandem mass spectrometry-based molecular networks, leading to redundant and disconnected sub-networks of the same compound classes. To overcome this bottleneck, we develop Ion Identity Molecular Networking (IIMN) that integrates chromatographic peak shape correlation analysis into molecular networks to connect and collapse different ion species of the same molecule. The new feature relationships improve network connectivity for structurally related molecules, can be used to reveal unknown ion-ligand complexes, enhance annotation within molecular networks, and facilitate the expansion of spectral reference libraries. IIMN is integrated into various open source feature finding tools and the GNPS environment. Moreover, IIMN-based spectral libraries with a broad coverage of ion species are publicly available.
Institute of Inorganic and Analytical Chemistry University of Münster
Skaggs School of Pharmacy and Pharmaceutical Sciences University of California San Diego La Jolla
Scripps Institution of Oceanography University of California San Diego
CMFI Cluster of Excellence Interfaculty Institute of Microbiology and Medicine University of Tübingen
Institute of Food Chemistry University of Münster
RIKEN Center for Sustainable Resource Science
RIKEN Center for Integrative Medical Sciences
Department of Biotechnology and Life Science Tokyo University of Agriculture and Technology
Institute for Biomedicine Eurac Research Affiliated Institute of the University of Lübeck
Chair for Bioinformatics Friedrich-Schiller-University
Institute of Organic Chemistry and Biochemistry Czech Academy of Sciences
Institute of Microbiology Czech Academy of Sciences
Collaborative Mass Spectrometry Innovation Center University of California San Diego La Jolla
Institute of Biomedical Sciences Universidade de São Paulo
IRNASUS Universidad Católica de Córdoba CONICET Facultad de Ciencias Agropecuarias
School of Pharmaceutical Sciences of Ribeirão Preto Universidade de São Paulo
Department of Pharmaceutical Sciences College of Pharmacy Oregon State University
Univ. Grenoble Alpes CNRS Grenoble INP CHU Grenoble Alpes TIMC-IMAG
Department of Psychiatry University of California San Diego
NuBBE Institute of Chemistry São Paulo State University (UNESP)
Division of Host-Microbe Systems & Therapeutics Department of Pediatrics University of California San Diego
Chiba University-UC San Diego Center for Mucosal Immunology Allergy and Vaccines (CU-UCSD cMAV)
NuBBE Institute of Chemistry São Paulo State University (UNESP)
National Institute of General Medical Sciences: P41 GM103484
National Institute of General Medical Sciences: R01 GM107550
National Institute of General Medical Sciences: R03 CA211211
