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) |

分析代谢组学数据，包括代谢物鉴定、定量、途径分析和代谢流。处理来自靶向和非靶向实验的 LC-MS、GC-MS、NMR 数据。执行标准化、统计分析、途径富集、代谢物-酶整合和生物标志物发现。在分析代谢组学数据集、识别差异代谢物、研究代谢途径、与转录组学/蛋白质组学整合、发现代谢生物标志物、执行通量平衡分析或表征疾病、药物反应或生理条件中的代谢表型时使用。 来源：mims-harvard/tooluniverse。