Tag Archives: 2020

HomeMass Analytica –  2020

Untargeted and targeted lipidomics: from raw data to bio-pathways

Solutions for OMICS

Over the last two decades, lipids have come to be understood as far more than merely components of cellular membranes and forms of energy storage. Indeed, their pivotal role in a variety of diseases including diabetes, obesity, heart diseases, cancer, or neurodegenerative diseases, is now commonly accepted.  Consequently, lipidomics represents an emerging field with the aim of unravelling diagnostic biomarkers, new drug targets, and of rationalizing toxicity effects. Mass spectrometry, due to its sensitivity and selectivity, is the elected method for qualitative and quantitative lipidomics analysis, and the recent improvements in MS technologies have moved interest from targeted to untargeted approaches. However, untargeted lipidomics requires tailored software solutions for data analysis. To this aim, we recently developed Lipostar, a vendor-neutral high-throughput software to support targeted and untargeted LC-MS lipidomics. Lipostar supports the overall data analysis steps including raw files import, data mining, statistical analysis (including prediction), lipid identification, data interpretation of bio-pathways. During this presentation, a general overview of the software will be provided, together to hints and tips to adapt the software to your experimental protocols.

 

Metabolite ID for peptides made simple

Biopharma Solutions

Peptides therapeutics are becoming increasingly important on the pharmaceutical market. However, it is known that peptide drugs bioavailability and stability are lower than for small molecules. It is highly important to understand peptide drug metabolism and optimize its clearance as it influences the drug safety and efficacy. Because peptides are mainly cleaved by peptidases, every new candidate must be designed considering the localization of potential protease sites of cleavage. We will demonstrate how to use Mass-MetaSite and WebMetabase to process HRMS data from in vitro incubation samples, to elucidate metabolites structures, to predict cleavage sites and to store the results in a chemically aware database. We will use examples with cyclic and linear peptides, containing nonstandard amino acids collected from different sources to demonstrate that there are no limitations related to peptide structure or chemical modifications of amino acids.

 

Proprietary peptide visualization within MassMetaSite

Biopharma Solutions

Peptides therapeutics are gaining a significant role on the pharmaceutical market due to their high selectivity and efficacy. However, natural peptides often must be optimized to improve their ADME properties by cyclisation, introduction of chemically modified amino acids or other modifications. Moreover, they can be conjugated with small molecule drugs. The result usually is a complex structure that cannot be adequately visualized on atomic level using standard chemical structure visualization tools for small molecules. On the other hand, chemical modifications described above prevents from using standard sequence representation. In MassMetaSite we developed peptide visualization tool for macromolecular representation in which macromolecules can be depicted by monomers and atoms. Every monomer is stored in the internal database and assigned with unique identifier. UI are used for the representation. If it is needed each monomer can be expanded and visualized in standard atomic notation. An exchangeable monomer database allows sharing of data between companies who have assigned different identifiers to monomers. New peptide depiction can be stored and used for the exchange between companies.

 

Spatial localization and identification of drug and metabolites

Spatial OMICS and MetID

Tissue distribution studies of drug and drug metabolites is a key step in the drug development pipeline. Mass Spectrometry Imaging is an established and powerful MS technique that enables mapping of drugs and metabolites directly from tissue without target specific labels or reagents. To achieve this task, we integrated MetaSite and MassMetaSite capabilities within LipostarMSI to automatize the tasks of visualizing drug and metabolites distributions directly on-tissue and co-localizing within endogenous metabolites.

 

Ion Mobility MSI: adding a new dimension to spatial metabolomics

Spatial OMICS and MetID

The combination of high spatial resolution and throughput MALDI imaging capabilities with high-performance Trapped Ion-Mobility Spectrometry (TIMS) separations provides a uniquely tunable platform to address many challenges associated with advanced molecular imaging applications. The capabilities of such TIMS-based platform provide a critical need to the imaging community by supplementing the lack of chromatographic separation in IMS studies. We will present the first commercial software to process timsTOF flex MALDI imaging data.

 

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