Storing Metadata
Information about the sample and the experimental conditions is important and should be stored together with the spectrum. Thanks to macOS , you can examine this information (called metadata) without opening the document and you can also locate a spectrum even if you remember only a small detail about it.
How to Store Metadata
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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. - Other information is extracted from Bruker and Varian files: spectrometer frequency, spectral width, pulse sequence, solvent, temperature. All of this information can be corrected, completed, or extended.
- You can insert more annotations directly in the plot of the spectrum. In this case, you can use any alphabet.
- We suggest installing the open source package Open Babel. If Open Babel is installed in the standard location, iNMR will automatically use it when needed. For example, when you open a MOL file (or drag one into a spectrum window), iNMR asks Open Babel to calculate the molecular formula and SMILES string and stores them as metadata. Open Babel also enables iNMR to read ChemDraw (.cdx) files.
- The command Edit > Original Parameters shows all the parameters in the original Bruker, Jeol or Varian formats.
- On macOS, it is convenient to enable, in the last panel of the dialog iNMR > Settings, the option Generate Thumbnails and Previews. When enabled: every time you save a document, iNMR also saves a JPEG image of the first page. For example, if the name of the file is: “plist.inmr”, the image file will be called “plist.inmr.jpeg”. Finder can then display the spectrum preview instead of the document icon.
- The Finder's Get Info command also displays the metadata stored in an iNMR document.
The part of macOS that archives and indexes metadata is called Spotlight. Advanced users can interact with it from Terminal using the commands mdimport, mdls, mdfind and mdutil.