Unraveling Molecular Structure: A Multimodal Spectroscopic Dataset for Chemistry Marvin Alberts 1,2,4 Oliver Schilter 1,3,4 Federico Zipoli 1,4 Nina Hartrampf

Spectroscopic techniques are essential tools for determining the structure of molecules. Different spectroscopic techniques, such as Nuclear magnetic resonance (NMR), Infrared spectroscopy, and Mass Spectrometry, provide insight into the molecular structure, including the presence or absence of functional groups.