Andrii Lazariev1, Abdul-Rahman Allouche2, Monique Aubert-Frcon2, Florence Fauvelle3, Karim Elbayed4, Martial Piotto4,5, Izzie Jacques Namer6, Dirk van Ormondt7, Danielle Graveron-Demilly1
1Creatis-LRMN, Universit Claude Bernard Lyon 1, Villeurbanne, France; 2LASIM, Universit Claude Bernard Lyon 1, Villeurbanne, France; 3CRSSA/BCM, Grenoble, France; 4Institut de Chimie, Strasbourg, France; 5Bruker BioSpin, Wissembourg, France; 6Department of Biophysics & Nuclear Medicine, University Hospitals of, Strasbourg, France; 7Delft University of Technology, Delft, Netherlands
Nowadays, medical diagnoses are often based on results obtained from HRMAS High-Resolution Magic Angle Spinning NMR spectroscopy. This technique enables setting up metabolite profiles of ex vivo pathological and healthy tissue. The need to monitor diseases and pharmaceutical follow-up appeal the necessity of automatic quantitation of HRMAS 1H signals. However, the values of chemical shifts of proton groups in several metabolites can slightly differ subject to the microenvironment in the tissue or cells, in particular with its pH which hampers accurate estimation of the metabolite concentrations mainly when using quantitation algorithms based on a metabolite basis-set. In this work, we propose an accurate method based on Quantum Mechanics simulations able to respect the correct fingerprints of metabolites.