A computer-implemented method for detecting indicators for structural changes of NMR active test molecules in a test sample, and detecting indicators for structural changes of the environment of said test molecules in relation to a reference molecule, the method comprising: obtaining an n-dimensional NMR reference spectrum associated with the reference molecule having a known spatial structure; obtaining an n-dimensional NMR test spectrum associated with the test molecule having an unknown spatial structure, wherein the reference spectrum and the test spectrum have the same spectral resolution and the same spectral range so that each spectrum point of the reference spectrum has a corresponding spectrum point in the test spectrum, with the corresponding spectrum points (X R, X T) having the same coordinates (x 1, x 2); processing, for at least a subset of spectrum points of the reference spectrum, the following operations: selecting, in the reference spectrum, a first similarity region (SR R) surrounding the currently processed spectrum point (X R), and selecting, in the test spectrum, a corresponding second similarity region (SR T) surrounding the corresponding spectrum point (X T) in the test spectrum and covering the same spectrum points as the first similarity region; and computing, for the currently processed spectrum point (X R), by using a similarity function taking into account the entire spectrum information around the currently processed spectrum point as defined by the respective similarity region, an initial local similarity value representing the local similarity between the reference spectrum and the test spectrum within the corresponding similarity regions (SR R, SR T), as a similarity measure for the similarity of corresponding portions of the reference and test spectra in the spatial vicinity of the currently processed spectrum point; wherein the initial local similarity values represent a similarity map (SM1, SM2) in which contours (WSC1, SSC1) of a first shape type are indicators for structural changes of the test molecule, and in which contours (WSC2, SSC2) of a second shape type are indicators for structural changes of the environment of said test molecule in relation to the reference molecule. obtaining an n-dimensional NMR reference spectrum associated with the reference molecule having a known spatial structure; obtaining an n-dimensional NMR test spectrum associated with the test molecule having an unknown spatial structure, wherein the reference spectrum and the test spectrum have the same spectral resolution and the same spectral range so that each spectrum point of the reference spectrum has a corresponding spectrum point in the test spectrum, with the corresponding spectrum points (X R, X T) having the same coordinates (x 1, x 2); processing, for at least a subset of spectrum points of the reference spectrum, the following operations: selecting, in the reference spectrum, a first similarity region (SR R) surrounding the currently processed spectrum point (X R), and selecting, in the test spectrum, a corresponding second similarity region (SR T) surrounding the corresponding spectrum point (X T) in the test spectrum and covering the same spectrum points as the first similarity region; and computing, for the currently processed spectrum point (X R), by using a similarity function taking into account the entire spectrum information around the currently processed spectrum point as defined by the respective similarity region, an initial local similarity value representing the local similarity between the reference spectrum and the test spectrum within the corresponding similarity regions (SR R, SR T), as a similarity measure for the similarity of corresponding portions of the reference and test spectra in the spatial vicinity of the currently processed spectrum point; selecting, in the reference spectrum, a first similarity region (SR R) surrounding the currently processed spectrum point (X R), and selecting, in the test spectrum, a corresponding second similarity region (SR T) surrounding the corresponding spectrum point (X T) in the test spectrum and covering the same spectrum points as the first similarity region; and computing, for the currently processed spectrum point (X R), by using a similarity function taking into account the entire spectrum information around the currently processed spectrum point as defined by the respective similarity region, an initial local similarity value representing the local similarity between the reference spectrum and the test spectrum within the corresponding similarity regions (SR R, SR T), as a similarity measure for the similarity of corresponding portions of the reference and test spectra in the spatial vicinity of the currently processed spectrum point; wherein the initial local similarity values represent a similarity map (SM1, SM2) in which contours (WSC1, SSC1) of a first shape type are indicators for structural changes of the test molecule, and in which contours (WSC2, SSC2) of a second shape type are indicators for structural changes of the environment of said test molecule in relation to the reference molecule.