User information needed to build up an in-house database,
the external database for cross-checking mass spectra, and the final
database obtained with
createSTDdbGC for three chemical standards.
data(threeStdsDB) data(threeStdsInfo) data(threeStdsNIST)
Raw GC-MS data for the three standards, linalool, methyl salicylate
and ethyl hexanoate, are available in package metaMSdata. Manual
information required to build up an in-house database should be
presented in the form of a data.frame, an example of which is
stdInfo. Presenting this information to
leads to processing of the raw data, and cross-checking with an
external database containing mass spectra. An excerpt of the NIST
database, containing only spectra for these three compounds, is
smallDB. The final database that is then obtained
can be inspected in object
DB, which is a simple list of tags
and values. For use as a reference database, several of these fields
are mandatory. Currently these are
data(threeStdsNIST) length(smallDB) data(threeStdsInfo) stdInfo data(threeStdsDB) par(mfrow = c(3,1)) sapply(DB, function(x) plotPseudoSpectrum(x$pspectrum, main = x$Name))
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