Hi all,

Michael Stravs and I are pleased to announce that the package "RMassBank" is now available through Bioconductor.
http://bioconductor.org/packages/devel/bioc/html/RMassBank.html

RMassBank is a workflow to enable the creation of high quality accurate mass MS/MS spectral records,
specifically for the MassBank database (http://www.massbank.jp).
The workflow includes automatic recalibration and processing of mass spectra within R from mzML files.
The retrieval of compound information occurs via web services to minimise the user efforts in record generation.
At this stage RMassBank is designed and tested on Orbitrap XL (Thermo) data, for windows and linux systems.
Some example spectra processed with RMassBank are here:
http://www.massbank.jp/jsp/Result.jsp?type=rcdidx&idxtype=site&srchkey=22
http://massbank.normandata.eu/MassBank/jsp/Result.jsp?type=rcdidx&idxtype=site&srchkey=2
Example data to run RMassBank can be found in the RMassBankData package
http://bioconductor.org/packages/2.11/data/experiment/html/RMassBankData.html

Feedback (and spectra!) welcome,

Michael Stravs, Emma Schymanski

----
massbank at eawag.ch
http://metabolomics-forum.com/viewforum.php?f=29

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