NMRSpec: An integrated software package for processing and analyzing one dimensional nuclear magnetic resonance spectra

Introduction: NMR has been broadly used in several fields. However; the post-experimental processing for batches of NMR data is inconvenient and time-consuming. In this study, NMRSpec (Nuclear Magnetic Resonance Spectroscopy), an integrated software package, was built using Matlab GUI. Objectives: An integrated tool (NMRSpec) for pre-processing and analyzing NMR data was constructed. Methods: NMRSpec consists of four major functional blocks: spectrum alignment, baseline correction, peaks extraction and peak integration. The functional blocks were tested with a series of samples, including wine, plasma and cortex extracts. Results: The test results have confirmed that each of the four functional blocks achieves the goal of finishing the processing step of corresponding data rapidly (up to 30 spectra, within a few seconds). As a whole, NMRSpec is an efficient tool for pre-processing and analysis of NMR spectra. NMRSpec is also compatible with other statistical analysis methods and its functions can be readily extended with Matlab-based codes by other researchers. Conclusion: Our results indicate that NMRSpec has the potential to evolve into a more efficient tool for 1D NMR spectrum analysis.