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

•An integrated tool for pre-processing and analyzing NMR data was construcked.•The software NMRSpec was successfully to analysis various NMR data.•A new variables extraction method was proposed in NMRSpec.•NMRSpec is easy to combine with other statistical methods in Matlab.

IntroductionNMR 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.ObjectivesAn integrated tool (NMRSpec) for pre-processing and analyzing NMR data was constructed.MethodsNMRSpec 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.ResultsThe 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.ConclusionOur results indicate that NMRSpec has the potential to evolve into a more efficient tool for 1D NMR spectrum analysis.