Tools

Consistency analysis and uncertainty in metabolomic data

Metabolomics is increasingly moving out of the laboratory and towards use in industrial applications, such as quality control for biomanufacturing. With new applications comes a need for reference materials relevant to these applications, and therefore the need to determine what values to certify and how to measure their uncertainty. For metabolomics, this means RMs need to be certified for spectral data, and the NIST processes for estimating uncertainty need to be updated to enable comparisons between different spectra. In this project, we develop software tools to automate the process of comparing spectral data. One such tool, interlab_py (pages.nist.gov/interlab_py), compares data such as NMR spectra from interlaboratory studies, calculates a consensus distribution of the spectra, and identifies those spectra that fall outside the consensus. Contact: david.sheen [at] nist.gov

Visual Mass-Spec Share

Visual Mass-Spec Share (vMS-Share) is a public mass spectrometric (MS) repository and data mining web-application with a user-friendly graphical interface which allows for intuitive analysis and integration of raw MS data. The purpose of the website is to effectively visualize raw MS data with integrated display of metadata optimized for the sharing of proteomics and metabolomics experimental results. Each MS-based identification is linked to a given experiment and the entire experimental data can then be viewed using the link associated with a given peptide and/or small molecule. Interactive and user-friendly visualizations are provided to the user via variety of easily accessible search filters. vMS-Share is freely accessible. Contact: niksa.blonder [at] nist.gov