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Of all the forms of data generated by chemists today, one of the most important consists of NMR spectra. Our continuing series on free chemistry databases and Web services has previously reviewed Spectral Database of Organic Compounds, nmrdb.org, and mylims.org, three services oriented toward the management of NMR spectral data. Today we'll take a look at NMRShiftDB which approaches the problem from a different perspective. From the about page:

NMRShiftDB is a NMR database (web database) for organic structures and their nuclear magnetic resonance (nmr) spectra. It allows for spectrum prediction (13C, 1H and other nuclei) as well as for searching spectra, structures and other properties. Last [but] not least, it features peer-reviewed submission of datasets by its users. The NMRShiftDB software is open source, the data is published under an open content license. ...

NMRShiftDB is organized around the concept of one or more NMR spectra associated with a chemical structure. Each entry lists a chemical structure and the chemical shifts for each spectrum associated with it. Clicking on the "additional data" tab lists general information such as chemical formula and molecular weight in addition to the conditions under which spectrum was recorded. Some entries even contain a reference to the primary literature from which the spectrum was drawn. Each spectrum can be exported in a variety of formats including PNG and SVG for use in reports and other documents.

An innovative and useful feature is the way chemical structures and spectral data are interactively linked. For example, hovering over an atom in a structure not only highlights the peak listing, but also highlights the peak in a graphical representation below it.

What sets NMRShiftDB apart from most public-facing chemistry databases is the way it solicits and incorporates contributions from the scientific community. For example the home page lists the top 20 contributors by name and the number of contributions each is made. All that's needed to begin contributing (and reviewing) is to create a free account.

A particularly interesting feature of NMRShiftDB is the "wish list" tab, through which users can submit structures and the kind of spectrum they're looking for - anonymously if they wish. Although it doesn't look like this feature gets much use, given the right adjustments it has great potential to bring together those seeking NMR spectral information with those who have it.

Although the community-driven approach used by NMRShiftDB sets apart from most other services reviewed here, there's much more that could be done. For example, the home page lists contributors names and numbers of contributions; this could be hyperlinked to enable visitors to see all contributions made by a particular user. Additionally, each spectrum submission could have a link to the user who contributed it. Each of these features could provide anonymity for users desiring it at the time of submission is made.

I ran into several technical difficulties when using the NMRShiftDB site. For example, when logged in, clicking on one of the latest additions links on the right-hand sidebar returned me to the home page rather than directing me to the entry for that structure. However, this feature did work work when I was logged out. I also found it difficult to discover how to perform a structure search. The trick, it appears, is to click the small circular icon with the "J" in the center from the search page under the search by structure heading. Be prepared to wait though; after almost 2 1/2 minutes of apparent inactivity, a structure editor appeared.

There's a great deal more to NMRShiftDB than what's been reviewed here. If you're at all involved in creating or using NMR data, NMRShiftDB is an excellent resource.

Kudos

• Community-driven NMR data collection and aggregation.
• Interactively linked chemical structures and spectral data.
• Free multi-nucleus NMR prediction (not reviewed here).

Ideas for Improvement

• Hyperlink contributions and contributors in Hall of Fame and spectral record detail.
• Make sure all features work when using site as both guest and user.
• Increase the usability of structure search by decreasing download time for structure editor.
• Enable structures, spectra, and users to be browsed.
• Create a separate page for each structure, each spectrum, and each user so that these items can be bookmarked, shared and discussed.
• Improve usability of bookmarks by removing session ID from URIs.