A5057350106- Metabolomics and Mass Spectrometry Studies
- Advanced Chemical Sensor Technologies
- Advanced Proteomics Techniques and Applications
- Analytical Chemistry and Chromatography
- Data Quality and Management
- Mass Spectrometry Techniques and Applications
- Enzyme Structure and Function
- Isotope Analysis in Ecology
- Bioinformatics and Genomic Networks
- Spectroscopy and Chemometric Analyses
- Big Data and Business Intelligence
- Protein Structure and Dynamics
- Research Data Management Practices
National Institute of Standards and Technology
2009-2021
Material Measurement Laboratory
2021
National Institute of Standards
2009
Recent progress in metabolomics and the development of increasingly sensitive analytical techniques have renewed interest global profiling, i.e., semiquantitative monitoring all chemical constituents biological fluids. In this work, we performed profiling NIST SRM 1950, "Metabolites Human Plasma", using GC-MS, LC-MS, NMR. Metabolome coverage, difficulties, reproducibility experiments on each platform are discussed. A total 353 metabolites been identified material. GC-MS provides 65 unique...
A major unmet need in LC-MS/MS-based proteomics analyses is a set of tools for quantitative assessment system performance and evaluation technical variability. Here we describe 46 metrics monitoring chromatographic performance, electrospray source stability, MS1 MS2 signals, dynamic sampling ions MS/MS, peptide identification. Applied to data sets from replicate LC-MS/MS analyses, these displayed consistent, reasonable responses controlled perturbations. The typically variations less than...
There is a lack of experimental reference materials and standards for metabolomics measurements, such as urine, plasma, other human fluid samples. Reasons include difficulties with supply, distribution, dissemination information about the materials. Additionally, there long lead time because need their compositions to be fully characterized uncertainty, labor-intensive process material containing thousands relevant compounds. Furthermore, data analysis can hampered by different methods using...
Herein we introduce the Visual Mass-Spec Share (vMS-Share), a new public mass spectrometric (MS) repository and data mining website/resource freely accessible at https://vmsshare.nist.gov. vMS-Share is web-based application developed for instant visualization of raw MS with integrated display metadata optimized sharing proteomics metabolomics experimental results. Each MS-based identification linked to given experiment entire can then be viewed using link associated peptide and/or small...
The Nuclear Magnetic Resonance Spectral Measurement Database (NMR-SMDB) was developed for the purpose of organizing and searching NMR spectral data protein therapeutics, linking spectra to corresponding sample information enabling quick access full datasets entire studies. In addition supporting internal research at National Institute Standards Technology (NIST), system could facilitate stakeholders outside NIST, future versions database software itself be installed by others their own...