Antony Williams writes (1):

I’ve posted previously about analytical data deposition on ChemSpider. There are now fairly regular depositions going on and an increasing number of spectra are available online...We have now enabled the deposition of CIF files onto the system...We have also supported the submission of images to associate with structures.

ChemSpider (2, 3) is a free and hosted database service that allows users to search and contribute information about organic molecules. The recently introduced ability to upload spectra of any kind, including NMR, MS, UV, IR and X-Ray crystallography now permits individual researchers to store full characterization information proving the structure of their compounds.

In contrast to simply listing peak information, uploading the raw data (in JCAMP-DX (4) format for the most part) allows other researchers to zoom into any part of the spectra to confirm structure assignment and purity. Errors are far less likely to occur and propagate this way.

Although these capabilities have been available for some time on commercial systems for private use, the free public availability offered by ChemSpider is a strong signal that Open Source Science in chemistry will only become easier and more reliable over time.