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Storing Metadata

Information about the sample and the experimental conditions is of course important and it's better to add it to a spectrum. Thanks to Mac OS X, you can examine this information (called metadata) without opening the document and you can also retrieve a spectrum if you remember only a detail of it.

How to Store Metadata

iNMR automatically imports the title, if it exists in the original file. The title is a generic, possibly lengthy, description of the spectrum and follows no specific format. It can only contain ASCII characters.
To change (or add) the title, choose Edit > Metadata. The corresponding dialog will show several cells... (see next paragraph).

Other information is extracted from Bruker and Varian files: spectrometer frequency, spectral width, pulse sequence, solvent, temperature. It can all be corrected and integrated by you.

You can insert more annotations directly into the plot of the spectrum. In this case you can use all the alphabets.

If you have a Mac, we suggest to install the open source package Open Babel. If it's installed in the standard way, iNMR calls its services at the right moment. The right moment is when you open a mol file (or drag it directly into a window). iNMR asks Open Babel to calculate the corresponding formula and SMILES string and stores them. Open Babel also allows iNMR to import ChemDraw .cdx files.

The command Edit > Original Parameters shows all the parameters in the original Bruker and Varian formats.

If you have a Mac, it's convenient to activate, into the last panel of the dialog iNMR > Preferences, the option: Generate Thumbnail. This is what happens: every time you save a document, iNMR will also save the TIFF image of the first page, as an hidden file. For example, if the name of the file is: “plist.inmr”, the hidden file will be called “.plist.inmr.tiff”. The Finder will use the TIFF image to show the spectrum in place of the document icon.

The companion option, Generate Preview creates an hidden PDF file with all the pages, therefore consumes more time and more space on disk. For example, if the name of the iNMR file is: “plist.inmr”, the hidden file will be called “.plist.inmr.pdf”. If you never create more than one page per document, it's better not to use this option. The Finder command “Quick Look” will show this file, if present, or a list of metadata, in the opposite case.

A more ancient, but still useful, Finder command is Get Info. It shows the metadata of the selected iNMR document.

The part of Mac OS that archives and indexes metadata is called Spotlight. Advanced users can operate on it with the terminal commands mdimport, mdls, mdfind and mdutil.

Related Topics

Searching Your Own Spectra