How to Constrain the Molecular Structure Search Space with Chemical Labeling
Unlocking the chemical ‘dark matter’ in metabolomics is a persistent challenge. A new approach addresses this by integrating derivatisation reactions for chemical labeling directly into the mass spectrometry workflow. It provides crucial structural information which is fed into small molecule annotation tools like SIRIUS to significantly constrain the molecular structure search space and boost annotation accuracy, even for previously undiscovered compounds. This powerful approach offers a scalable solution to unlock the vast, uncharted chemical space of the metabolome.
