Metadata and spectral data for SpecLibDolphin2011.
dolphin2011.spec is a data frame containing the mass spectra.
dolphin2011.meta is a data frame containing the metadata. Structure images (
.ppm files) are in
The m/z labels in the mass spectrum refer to the most
abundant peak in the cluster. The peak m/z values listed in
the table refer to the monoisotopic peak in the cluster. “M”
refers to the molecular ion. Additional information is in
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## Not run: # Write .msp file WriteMspFile(spectra = dolphin2011.spec, metadata = dolphin2011.meta, filename = "SpecLibDolphin2011.txt", comment = "Contaminants in common dolphin (Delphinus delphis) blubber; 2006 Massachusetts stranding; Hoh E, et al., Environmental Science and Technology, 2012, 46 (15), 8001-8008. DOI: 10.1021/es301139q.") ## End(Not run)