Contract for the provision of a combined High-Resolution Mass Spectrometer (HRMS) for metabolomic analysis equipped with Desorption Electrospray Ionisation (DESI) imaging capability, based on a Waters Xevo QTof/MRT platform with Desorption Electrospray Ionisation (DESI) XS with imaging capabilities.

University College Cork is seeking to procure:

1. A combined High-Resolution Mass Spectrometer (HRMS) for metabolomic analysis equipped with Desorption Electrospray Ionisation (DESI) imaging capability, based on a Waters Xevo QTof/MRT platform with Desorption Electrospray Ionisation (DESI) XS with imaging capabilities
2. A complementary triple quadrupole mass spectrometer (Waters Xevo TQ-S cronos/micro) for highly sensitive targeted quantitative metabolomics.

This infrastructure is required to support a Mass Spectrometry Core Facility (MS-IMPACT) funded through the Higher Education Research Equipment Grant (HEREG). The combined platform will provide complementary capabilities spanning discovery metabolomics, structural characterisation, spatial molecular imaging, and targeted quantitative analysis. The HRMS with DESI will be used for biological, environmental, pharmaceutical, forensic, archaeological, geological and bioprocess research applications and analysis from simple and complex mixtures with the ability to simultaneously to identify known metabolites with high sensitivity, discover previously unknown molecular features, determine accurate molecular masses and elemental compositions, characterise peptides, intact proteins, glycans, and small molecules, spatially localise pharmaceuticals, metabolites and chemical entities within complex biological and non-biological samples, including microbial modifications.

One of the key differentiators for the Xevo QTof/MRT platform over other instruments is the reduced sampling time which enables better consistency over the peak range – this is particularly important when sampling a surface but important in many applications. The infrastructure will support applications including: biopharmaceutical characterisation, intact protein mass analysis; peptide mapping, glycan and glycopeptide profiling, microbial fermentation studies, food and environmental metabolomics, natural product discovery, clinical biomarker discovery; pharmaceutical synthesis, process, metabolites and degradation products, forensic and contaminant analysis. A key requirement of this infrastructure is the ability to perform ambient, minimally destructive mass spectrometry imaging (MSI) ideally within one vendor integrated platform offering (hardware, software, support).

The Xevo G3 QTof will be compatible for DESI XS imaging for routine comprehensive tissue imaging and for locating substrates on a range of materials. DESI enables direct analysis of compounds from surfaces under ambient conditions with little or no sample preparation, by generating charged microdroplets that extract and ionise molecules directly from the sample surface. Unlike matrix-assisted laser desorption ionisation (MALDI), DESI does not require matrix deposition, minimises chemical modification/ morphological changes in samples, reduces risk of analyte redistribution caused by matrix application; enables rapid analysis of heterogeneous samples; allows analysis under near-native conditions, facilitates analysis of diverse surfaces including tissues, microbial colonies, materials, chemical deposits, geological samples, paints/pigments and forensic samples including e.g. hair, nails , fingerprints, blood and explosive residues.

DESI therefore provides a unique capability for a broad range of sample types. The DESI XS platform coupled to a high-resolution accurate mass instrument will enable: spatial metabolomics, microbial colony metabolite mapping, localisation of pharmaceutical compounds; analysis of fermentation processes; imaging of endogenous metabolites and investigation of biological and material interfaces. The imaging capability is a critical requirement of the infrastructure and represents a significant efficiency enhancement beyond conventional LC-MS analysis, allowing spatial characterisation in two dimensions.

The HRMS is central to the UCC MS Core Facility and allows the simultaneous analysis of both known and ‘unknown’ compounds for high-resolution metabolomics capability to advance arrange of research programmes across the physical and life sciences. It therefore provides the required combination of sensitivity, accurate mass measurement, MS/MS capability and compatibility with DESI MS/MS imaging technology. The triple quadrupole mass spectrometer will be used in a complementary approach to the HRMS focused on targeted known metabolites across a range of food, nutrition and life science applications.

While HRMS provides discovery and structural information, triple quadrupole mass spectrometry remains the benchmark technique for quantitative metabolomics, targeted biomarker validation, pharmacokinetic studies, low abundance metabolite detection; outine analytical workflows. The Xevo TQ-S cronos/micro platform provides, multiple reaction monitoring (MRM) provides high sensitivity, excellent quantitative precision high sample throughput. Applications include, but is not limited to, analysis of a range of fat- and water-soluble vitamins (as status biomarkers for population nutritional status surveillance), nucleotide sugars, amino acids, lipid mediators, microbial metabolites, pharmaceutical compounds and clinical biomarkers.