WebSpecmine: a website for metabolomics data analysis and mining.

Analysing metabolomics data correctly and efficiently is nowadays very important in biological and biomedical research. Therefore, having available an easy-to-use tool freely accessible on the web to perform these tasks is a very important asset. The available web tools do not provide a wide variety of methods and data types for analysis, nor ways to store and share metabolomics data and the results generated.

Thus, we have developed WebSpecmine to overcome these limitations. WebSpecmine is a web-based application, freely available at https://webspecmine.bio.di.uminho.pt/, that makes use of the R package specmine, developed by our research group. It was designed to perform analysis of metabolomics data from NMR, LC/GC-MS, spectral (Infrared, UV-visible, and Raman) or concentration data. It includes methods such as univariate statistical analysis, unsupervised and supervised multivariate statistical analysis (including machine learning), metabolite identification and pathway analysis. Users can create an account to store their own data and results privately, being able to share them with other users or make them public. Currently, available data includes projects and publications by the research group and collaborators, but we expect this repository to grow. Finally, we provide abundant documentation: tutorials and a user guide with a detailed description of the tool’s features, including different case studies.