The NMR Spectral Measurement Database: A System for Organizing and Accessing NMR Spectra of Therapeutic Proteins

The Nuclear Magnetic Resonance Spectral Measurement Database (NMR-SMDB) was developed for the purpose of organizing and searching NMR spectral data of protein therapeutics, linking spectra to corresponding sample information and enabling quick access to full datasets and entire studies. In addition to supporting internal research at the National Institute of Standards and Technology (NIST), the system could facilitate data access to stakeholders outside of NIST, and future versions of the database software itself could be installed by others for their own data storage and retrieval. Several groups in the NIST Biomanufacturing Program develop methods to meet the unique measurement needs of protein therapeutics, which must maintain both their chemical structures and their three-dimensional shapes without aggregating in order to be safe and effective. One general approach to this measurement challenge is spectral fingerprinting, based upon the simple idea that change in a molecular shape or chemical structure will cause changes in corresponding spectra. In this approach, confirmation of an intact structure can be revealed by the degree of similarity between a measured spectrum and reference spectra, and the specific nature and magnitude of any spectral differences can be used to characterize the corresponding change in structure [1]. © 2021 National Institute of Standards and Technology. All rights reserved.