Integration of experimental data

Over the last decade the electronic structure community has refined their methods to make them more computationally efficient and accurate. As a result from computational chemistry calculations are starting to be on par with experimental results\cite{Sol__2019,Sperger_2016}. This revolution has opened the path for experimentalists and theoreticians to integrate their data sources and establish more consistent experiments and theories. Providing a platform to access scientific data from both worlds is therefore important and useful. Computational chemistry calculations can be used to examine a hypothesis before carrying out the experiments saving time and money, and they can serve to interpret the experimental observations. On the other side, access to experimental results enables the improvement of theories and methods\cite{Mata_2017}
The Open Chemistry platform allows the calculation of theoretical spectra using the provided quantum chemistry containers. For instance, the prediction of theoretical infrared spectra (IR) can be routinely computed by quantum chemistry packages.  Users can request the calculation of a theoretical IR with a chosen level of theory, and visualize it within the notebook. Additionally, a keyword argument can be passed to overlap experimental data queried from the NIST Chemistry WebBook database\cite{webbook}In Fig. \ref{224414}, we show a demonstrative example of an overlap between theoretical and experimental infrared spectra within a Jupyter Notebook in Open Chemistry. When visually inspecting the spectra to carry out the vibrational band assignment, we identify an intense IR active peak at about 750 cm-1 that corresponds to the characteristic absorption of C-H bending in aromatic compounds. A broad active IR peak is also present in the range of 2800-3200 cm-1 that corresponds to C-H stretching. Finally, the typical signals in the range 1500-1700 cm-1 are characteristics absorption of  C=C bending. Having the ability to make band assignments together with experimental IR spectrum and theoretical animated vibrational modes is a feature that eases this task.