Unfortunately, there is a lack of openly available datasets for IR analysis which hinders the further development of data driven methods. We take a step in this direction by publishing our in-house dataset Chemotion, which contains real-world data produced in different labs, therefore establishing a start for a valuable benchmark dataset for machine learning research. Future work for our study will be directed toward the creation of curated datasets to contain molecular diversity which facilitates better generalizations. As our model is feasible to be integrated with research software, we intend to make our developments directly available in ELNs, fostering a direct use by bench scientists.