Contacts
Summary
Similarly to comparative genomics’ study of how changes in genomic features can relate to phenotypic evolution, molecular networking analyzes how changes in MS/MS fragmentation can inform about differences in compound structure. Thus for spectra in a dataset, similar MS/MS spectra are found and represented as a network. This network is a powerful organization and visualization tool as it allows spectra to be grouped together in chemical classes, giving researchers a much more guided approach to identify novel molecular. The use of molecular networking has allowed for orders of magnitude gains in speedup of small molecule compound identification.
Documentation
Molecular Networking Documentation Copyright 2007,2008,2009 The Regents of the University of California All Rights Reserved Permission to use, copy, modify and distribute any part of this program for educational, research and non-profit purposes, by non-profit institutions only, without fee, and without a written agreement is hereby granted, provided that the above copyright notice, this paragraph and the following three paragraphs appear in all copies. Those desiring to incorporate this work into commercial products or use for commercial purposes should contact the Technology Transfer & Intellectual Property Services, University of California, San Diego, 9500 Gilman Drive, Mail Code 0910, La Jolla, CA 92093-0910, Ph: (858) 534-5815, FAX: (858) 534-7345, E-MAIL:invent@ucsd.edu. IN NO EVENT SHALL THE UNIVERSITY OF CALIFORNIA BE LIABLE TO ANY PARTY FOR DIRECT, INDIRECT, SPECIAL, INCIDENTAL, OR CONSEQUENTIAL DAMAGES, INCLUDING LOST PROFITS, ARISING OUT OF THE USE OF THIS SOFTWARE, EVEN IF THE UNIVERSITY OF CALIFORNIA HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. THE SOFTWARE PROVIDED HEREIN IS ON AN "AS IS" BASIS, AND THE UNIVERSITY OF CALIFORNIA HAS NO OBLIGATION TO PROVIDE MAINTENANCE, SUPPORT, UPDATES, ENHANCEMENTS, OR MODIFICATIONS. THE UNIVERSITY OF CALIFORNIA MAKES NO REPRESENTATIONS AND EXTENDS NO WARRANTIES OF ANY KIND, EITHER IMPLIED OR EXPRESS, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY OR FITNESS FOR A PARTICULAR PURPOSE, OR THAT THE USE OF THE SOFTWARE WILL NOT INFRINGE ANY PATENT, TRADEMARK OR OTHER RIGHTS.Downloads
Installation Packages- Linux (73.3 MB)
- Windows (97.8 MB)
- Source Code (97.8 MB)
Publications
Sharing and community curation of mass spectrometry data with Global Natural Products Social Molecular Networking
Mingxun Wang, Jeremy J Carver, [...], Pieter C Dorrestein, Nuno Bandeira. "Sharing and community curation of mass spectrometry data with Global Natural Products Social Molecular Networking." Nature biotechnology 34.8 (2016): 828-837
Mass spectral molecular networking of living microbial colonies.
Watrous J, Roach P, Alexandrov T, Heath BS, Yang JY, Kersten RD, van der Voort M, Pogliano K, Gross H, Raaijmakers JM, Moore BS, Laskin J, Bandeira N, Dorrestein PC. Proc Natl Acad Sci U S A. 2012 Jun 26;109(26):E1743-52. doi: 10.1073/pnas.1203689109. Epub 2012 May 14.
Interkingdom metabolic transformations captured by microbial imaging mass spectrometry.
Moree WJ, Phelan VV, Wu CH, Bandeira N, Cornett DS, Duggan BM, Dorrestein PC. Proc Natl Acad Sci U S A. 2012 Aug 21;109(34):13811-6. doi: 10.1073/pnas.1206855109.
MS/MS networking guided analysis of molecule and gene cluster families.
Nguyen DD, Wu CH, Moree WJ, Lamsa A, Medema MH, Zhao X, Gavilan RG, Aparicio M, Atencio L, Jackson C, Ballesteros J, Sanchez J, Watrous JD, Phelan VV, van de Wiel C, Kersten RD, Mehnaz S, De Mot R, Shank EA, Charusanti P, Nagarajan H, Duggan BM, Moore BS, Bandeira N, Palsson BØ, Pogliano K, Gutiérrez M, Dorrestein PC. Proc Natl Acad Sci U S A. 2013 Jul 9;110(28):E2611-20. doi: 10.1073/pnas.1303471110. Epub 2013 Jun 24.