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Description

Metadata and spectral data for SpecLibDolphin2011.

Usage

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Format

dolphin2011.spec is a data frame containing the mass spectra. dolphin2011.meta is a data frame containing the metadata. Structure images (.pgm or .ppm files) are in /inst/extdata/struct.

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 LibraryReport.

See Also

LibraryReport

Examples

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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)