Alexa Fiorante, Lan Anna Ye, Alessandra Tata, Taira Kiyota, Michael Woolman, Francis Talbot, Yasamine Farahmand, Darah Vlaminck, Lauren Katz, Andrea Massaro, Howard Ginsberg, Ahmed Aman, Arash Zarrine-Afsar
While untargeted analysis of biological tissues with ambient mass spectrometry analysis probes has been widely reported in the literature, there are currently no guidelines to standardize the workflows for the experimental design, creation, and validation of molecular models that are utilized in these methods to perform class predictions. By drawing parallels with hurdles that are faced in the field of food fraud detection with untargeted mass spectrometry, we provide a stepwise workflow for the creation, refinement, evaluation, and assessment of the robustness of molecular models, aimed at meaningful interpretation of mass spectrometry-based tissue classification results...
March 20, 2024: International Journal of Molecular Sciences