Plumbing Metabolomics - Pipeline for Mass Spectrometry

Titel:	Plumbing Metabolomics - Pipeline for Mass Spectrometry
Kategorie:	Diverses
Datum:	09. Sept. 2011, 10:30 Uhr - 11:30 Uhr
Ort:	Eawag Dübendorf
	Forum Chriesbach D24
Referenten:	Dr. Steffen Neumann from Leibniz Institute of Plant Biochemistry in Germany
Download:	als Kalender-Eintrag

Mass spectrometry is an important analytical technology in nontarget analysis. The first steps in the pipeline are signal processing and peak picking tasks. We are developing and enhancing XCMS and related Bioconductor packages. Further characterization uses Tandem-MS libraries, spectral searching in compound libraries with MetFrag, and a combination thereof.

Computational Mass Spectrometry is starting to deliver powerful tools for the analysis of mass spectra. For training and validation, large gold standards are a must: “There is no data like more data” (Mercer at Arden. House, 1985). That's why we need Open Data. With modern MS instruments, we can produce large spectral libraries, but reliable annotations (and quality control !) remain a tedious process. That's why we need Computational Mass Spectrometry.