Interactive Metabolomics by Diffusion NMR: Improving the Odds of Finding Needles in Haystacks

We propose a workflow including an automated fast parallel derivatization of amines, phenols, aldehydes, alcohols and ketones followed by QUAL/QUANT SWATH/MS analysis for broad metabolite coverage.

We developed an automated sample preparation protocol based on a robotic platform PAL RTC (CTC Analytics AG, Zwingen Switzerland), which represent a modified Bligh and Dyer method producing samples for both hydrophilic metabolomics using GC-MS and lipidomics using SFC-MS simultaneously.

*Simplified detection and Component Extraction algorithm from LC-MS and GC-MS datasets
*New improved algorithm based on ion threads
*Reduced number of parameters to select for analysis
*Reduced false positives leading to reduced analysis time