Siriraj Metabolomics Data Warehouse

About SiMD

Although significant progress has been made in metabolomics research, metabolite identification continues to be a significant challenge because of the immense diversity in chemical structures. Ion mobility-spectrometry (IMS) has been increasingly employed alongside mass spectrometry (MS) to improve separation efficiency and identification accuracy. In particular, it provides an additional dimension of separation over traditional MS by measuring a molecule's rotationally-averaged collision cross-section (CCS). To support this, Siriraj Metabolomics Data Warehouse for Ion Mobility-Mass Spectrometry (SiMD) has been developed. It is a four-dimensional (4D) library that encompasses mass-to-charge ratio (m/z), retention time (RT), fragment ions (MS/MS), and collision cross-section (CCS) values, all derived from reference standards characterized by ion mobility-mass spectrometry. The SiMD library contains both human metabolites and specialized metabolites from natural products. This advanced mass spectral database provides scoring algorithms for different matching parameters to facilitate various levels of metabolite identification for both traveling wave ion mobility-mass spectrometry (TWIMS) and cyclic ion mobility-mass spectrometry (cIMS).