Author Archives: Vera

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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.

 

Comprehensive, vendor-neutral, high-throughput imaging mass spectrometry data analysis

Spatial OMICS and MetID

Mass Spectrometry Imaging is an established and powerful MS technique that enables molecular mapping of tissues and cells finding widespread applications in academic, medical, and pharmaceutical industries. Through user-friendly implementation of image visualization and co-registration, univariate and multivariate image and spectral analysis, and for the first time, advanced lipid, metabolite, and drug metabolite automated identification, LipostarMSI effectively streamlines biochemical interpretation of the data. Here, we introduce LipostarMSI and case studies demonstrating the versatility and many capabilities of the software.

Data and Prediction on the same place

Solutions for Pharma DMPK

One of the keys aspects of today Drug Discovery is the ability to put the data into the context of the intended use of the it and how to extract information from the data. This can be done in a better way when data can be combined with in-silico tools where one can use the MetID information to help the design of new compounds that later can be predicted to see if the hypothetical structure is better than the existing one. Also, the study of the physicochemical parameters and the prediction of the ADME can come together with the metabolic measured data to better define what is the next step to be done. During this presentation we will show our interpretation to do this task in a simple and integrative manner.

Automation of Metabolite identification

Solutions for Pharma DMPK

How much the metabolite identification can be automize is a question that many customers have asked us many times in the latest years. Firstly, we provided first the possibility to compute a batch of experiments in MassMetaSite alone or in connection to WebMetabase, but this solution needed to generate a sample list copying and pasting the file names, Secondly we generated the Autoprocess system which needs a specific name nomenclature. IN both cases there was the barrier of running MassMetaSite as a separated process from WMB and the connection between the software was always a hurdle. In this presentation we will show to you the new concept of running MassMetaSite within WebMetabase that makes the data processing simpler, without out the need of sample list and having all the control in the database system ensuring traceability from the raw data files to the process data. Finally, a number of actions have also added to better automatize and ensure data retrieval and visualization like the Gap filler or adding custom columns.

PROTAC Metabolite Identification

Solutions for Pharma DMPK

PROTAC is a new class of compounds that tend to have quite a large structure and their metabolic studies could be challenging. Here we are presenting the use of MassMetaSite / WebMetabase in the study of the in-vitro metabolism of a PROTAC compound showing the impact of the different settings in the output, from the point of view of peaks and structures detected to the time for processing the data.

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