Non-targeted metabolomic profiling of <i>Cremastra appendiculata</i> providing insights for phytochemical analyses

A total of 174 compounds were annotated through a dual-validation workflow integrating Compound Discoverer 3.3 and manual tandem mass spectrometry spectral verification. Orthogonal partial least squares discriminant analysis prioritized 30 candidate quality markers, of which, six were further validated through network pharmacology-based bioactivity screening. Hierarchical clustering analysis revealed distinct metabolic patterns across the different tissues (roots, pseudobulbs, and leaves), establishing a tissue-specific chemical atlas. The integration of chemometric, network pharmacological, and chemotaxonomic analyses resulted in a robust, molecularly guided quality control framework, providing novel insights for phytochemical research and medical applications of <i>C. appendiculata</i>.