Untargeted metabolomics by GCXGC TOF MS


Known and unknown metabolite profiling by GC×GC-TOFMS; data output includes: peak table with retention times; peak areas; quantification masses; if possible MS library hit; Fisher ration (for 2 classes of samples); retention index for 1st dimension; experimental deconvoluted mass spectra of peaks available upon request.

Untargeted metabolomic profiling by GC×GC-TOFMS is an ideal discovery platform for analysis of volatile and semi-volatile compounds, as well as compounds that can be derivatized with standard chemistries, allowing us to also detect simple sugars, sterols and larger molecules. Aside from simple liquid injections of extracts, a wide range of injection methods are available including solid-phase microextraction, static headspace, dynamic headspace, and thermal desorption. This allows us to easily handle a wide variety of sample types including soil, water, oil/petroleum, air samples, plants, food and beverages, breath, and biofluids (ie. urine, plasma, etc).

This service typically allows for the detection of 2000-9000 features (sample dependent). Relative quantification is provided based on peak areas, normalized to appropriate internal standards. Data reports include peak tables with retention times, peak areas, and preliminary identification based on EI mass spectral library search and first-dimension retention index. Deconvoluted spectra of compounds are available upon request. Basic statistical analyses are included.

Targeted analysis of a select set of compounds (typically 1-60 targets) can be performed in addition to the untargeted profiling for many sample and injection types. This provides a hybrid targeted/untargeted analysis that gives absolute quantification of targets and semi-quantification of non-target compounds. Feasability is highly sample and compound dependent. Please inquire for more information about this service.

Platform Strengths

Volatiles; semi-volatiles, sugars and sterols through methoximation/silylation dervatization; separation of isomers


Discovery (relative quantitation) with quantification of target metabolites available upon request. Please inquire for more details.

Metabolite Identification (Tier 1, Tier 2, Tier 3)

Tier 2

Tier 1 metabolite identification available for target metabolites available upon request. Please inquire for more details.

Example Data

Serum/Plasma - Tier 1 - 172 metabolites

Urine - Tier 1 - 172 metabolites

Fecal - Tier 1 - 38 metabolites

Plants - Tier 1 - 31 metabolites

Exogenous compounds in Serum/Plasma and Urine: Up to 303 compounds, but highly dependent on sample type, source and experimental design.

Statistical Analysis

Basic statistics included

Platform Available



  • Academic/Government: $200 + sample prep. $75/hour for data analysis
  • Industry: $400 + sample preparation assuming standard GC×GC column configuration works – i.e. no custom method development. $180/hour for data analysis

Minimum Volume

  • Biofluid: 150uL per sample
  • Other samples: 150mg of dry sample
  • The volume of sample depends on the sample type and type of analysis (SPME, DHS, Liquid injection, etc).