Abstract:

Objective To develop a software that can automatically draw standard curves and perform quantitative computations according to the requirements of quantitative analysis in metabolomics researches and to perform quantitative computations for clinical serum samples. Methods Quantitative computations were performed by the metabolite batch quantitative tool based on the results of metabolomics detections of clinical serum samples, including establishing standard curves, automatic and manual fitting, and quantifying metabolites in samples. Results A total of 40 standard curves of metabolites were established. Ninety clinical serum samples were quantified and their absolute concentrations were obtained. Conclusion The metabolite batch quantitative tool can perform quick quantitative computations for a large number of metabolites in batch samples during the course of metabolomics researches and can provide basic data pre-processing functions, such as data transformation and missing data filling, etc. The software is helpful for improving the automation and standardization levels of metabolite quantification, efficiently reducing human errors, and increasing the efficiency and accuracy of data analysis.

Key words: metabolomics, quantification, automatic