SECIMTools: a suite of metabolomics data analysis tools.

摘要: Metabolomics has the promise to transform area of personalized medicine with rapid development high throughput technology for untargeted analysis metabolites. Open access, easy use, analytic tools that are broadly accessible biological community need be developed. While used in metabolomics varies, most studies have a set features identified. Galaxy is an open access platform enables scientists at all levels interact big data. promotes reproducibility by saving histories and enabling sharing workflows among scientists. SECIMTools (SouthEast Center Integrated Metabolomics) Python applications available both as standalone wrapped use Galaxy. The suite includes comprehensive quality control metrics (retention time window evaluation various peak tools), visualization techniques (hierarchical cluster heatmap, principal component analysis, modular modularity clustering), basic statistical methods (partial least squares - discriminant variance, t-test, Kruskal-Wallis non-parametric test), advanced classification (random forest, support vector machines), variable selection (least absolute shrinkage operator LASSO Elastic Net). leverages integrated data made from building blocks designed interpretability. Standard formats utilities allow arbitrary linkages between encourage novel workflow designs. framework future integration other omics