biostudies-literatureUnknown13(1)Xin JXMicroscale Magnetic Resonance Platform of ECNUXing-Fu-Zhi-Hua Foundation of ECNUMagnetic resonance imaging (MRI) and magnetic resonance spectroscopy (MRS) have made great successes in clinical diagnosis, medical research, and neurological science. MRI provides high resolution anatomical images of tissues/organs, and MRS provides information of the functional molecules related to a specific tissue/organ. However, it is difficult for classic MRI/MRS to selectively image/probe a specific metabolite molecule other than the water or fat in tissues/organs. This greatly limits their applications on the study of the molecular mechanism(s) of metabolism and disease. Herein, we report a series of molecularly targeted MRI/MRS methods to target specific molecules. The optimal control method was used to efficiently prepare the singlet spin orders of varied multi-spin systems and iScientific reports2212https://www.ebi.ac.uk/biostudies/studies/S-EPMC9905495biostudies-literatureUsing optimal controlled singlet spin order to accurately target molecular signal in MRI and MRS.PMC9905495Tong RYang GLi JFu CXin JXZhang HRen YWei DXWang JYao YFfalseUsing optimal controlled singlet spin order to accurately target molecular signal in MRI and MRS.Magnetic resonance imaging (MRI) and magnetic resonance spectroscopy (MRS) have made great successes in clinical diagnosis, medical research, and neurological science. MRI provides high resolution anatomical images of tissues/organs, and MRS provides information of the functional molecules related to a specific tissue/organ. However, it is difficult for classic MRI/MRS to selectively image/probe a specific metabolite molecule other than the water or fat in tissues/organs. This greatly limits their applications on the study of the molecular mechanism(s) of metabolism and disease. Herein, we report a series of molecularly targeted MRI/MRS methods to target specific molecules. The optimal control method was used to efficiently prepare the singlet spin orders of varied multi-spin systems and i2023-01-01T00:00:00Z2023 Feb2025-04-18T20:47:58.391Z2025-04-07T08:47:40.683ZS-EPMC99054953675060710.1038/s41598-023-28425-2