tooluniverse-metabolomics-analysis

Comprehensive analysis of metabolomics data from metabolite identification through quantification, statistical analysis, pathway interpretation, and integration with other omics layers.

| Data Import | LC-MS, GC-MS, NMR, targeted/untargeted platforms | | Metabolite Identification | Match to HMDB, KEGG, PubChem, spectral libraries | | Quality Control | Peak quality, blank subtraction, internal standard normalization | | Normalization | Probabilistic quotient, total ion current, internal standards |

| Statistical Analysis | Univariate and multivariate (PCA, PLS-DA, OPLS-DA) | | Differential Analysis | Identify significant metabolite changes | | Pathway Enrichment | KEGG, Reactome, BioCyc metabolic pathway analysis | | Metabolite-Enzyme Integration | Correlate with expression data | | Flux Analysis | Metabolic flux balance analysis (FBA) |

分析代謝組學數據，包括代謝物鑑定、定量、途徑分析和代謝流。處理來自標靶和非標靶實驗的 LC-MS、GC-MS、NMR 數據。執行標準化、統計分析、途徑富集、代謝物-酵素整合和生物標記發現。在分析代謝組學資料集、識別差異代謝物、研究代謝途徑、與轉錄組學/蛋白質組學整合、發現代謝生物標記、執行通量平衡分析或表徵疾病、藥物反應或生理條件中的代謝表型時使用。 來源：mims-harvard/tooluniverse。