Nuclear Magnetic Resonance (NMR) spectroscopy is a powerful tool for analyzing complex mixtures due to its ability to manage matrix complexity, provide detailed molecular insights, and preserve sample integrity. Various NMR experiments, such as NOESY, CPMG, diffusion-edited, and J-resolved spectroscopy (JRES), offer complementary insights into biofluids like serum and plasma. For instance, CPMG selectively detects small molecules, diffusion-edited emphasizes signals from macromolecules, and NOESY captures both, and JRES is particularly useful for signal assignment. However, acquiring multiple NMR spectra can be resource-intensive and time-consuming, especially for high-throughput studies. Here, we present a simple and efficient strategy to computationally derive CPMG, diffusion-edited, and projected JRES (pJRES) spectra from a single NOESY acquisition using Partial Least Squares (PLS) regression. Serum samples were used as a case study. We used serum NMR data from a total of 1842 individuals enrolled from 18 recruitment centers. The ¹H-NMR spectra for all samples were recorded using a Bruker 600 MHz spectrometer operating at 600.13 MHz. The dataset, comprising serum spectra of samples collected in 17 different recruitment centers, was divided into training (80%) and validation (20%) sets. Furthermore, the spectra of 232 samples from one independent recruitment center were used as the independent test set. Predictive models were created applying PLS regression with 1D NOESY spectra used as independent variables for the prediction of CPMG, diffusion-edited, and pJRES spectra, these latter used as dependent variables. Experimental and predicted spectra were compared in regions with signal intensities at least three times above the noise level. Evaluation metrics included the median relative error (MRE%), root mean square error (RMSE), coefficient of determination (R²), and ratio of performance to deviation (RPD). In the independent test set, MRE% values of 6%, 4%, and 13% were achieved for predicted CPMG, diffusion-edited, and pJRES spectra, respectively.