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Hydrogen-Deuterium Exchange Mass Spectrometry (HDX-MS) Centroid Data Measured between 3.6 °C and 25.4 °C for the Fab Fragment of NISTmAb



Jeffrey W. Hudgens, Elyssia S. Gallagher, Ioannis L. Karageorgos, Kyle W. Anderson, Richard Y. Huang, Guodong Chen, George M. Bou-Assaf, Alfonso Espada, Michael J. Chalmers, Edu Harguindey, Hui-Min Zhang, Benjamin T. Walters, Jennifer Zhang, John Venable, Caitlin Steckler, In Hee Park, Ansgar Brock, Xiaojun Lu, Ratnesh Pandey, Arun Chandramohan, Ganesh Srinivasan Anand, Sasidhar N. Nirudodhi, Justin Sperry, Jason C. Rouse, James A. Carroll, Kasper D. Rand, Ulrike Leurs, David D. Weis, Mohammed A. Al-Naqshabandi, Daniel Deredge, Patrick Wintrode, Malvina Papanastasiou, John D. Lambris, Sheng Li, Sarah Urata


The spreadsheet file reported herein provides centroid data, descriptive of deuterium uptake, for the Fab Fragment of NISTmAb (PDB: 5K8A) reference material, as measured by the bottom-up hydrogen-deuterium exchange mass spectrometry (HDX-MS) method. The protein sample was incubated in deuterium-rich solutions under uniform pH and salt concentrations between 3.6 oC and 25.4 oC for seven intervals ranging over (0 to 14,400) s plus a ∞_pseudo s control. The deuterium content of peptic peptide fragments were measured by mass spectrometry. These data were reported by fifteen laboratories, which conducted the measurements using orbitrap and Q-TOF mass spectrometers. The cohort reported  78,900 centroids for 430 proteolytic peptide sequences of the heavy and light chains of NISTmAb, providing nearly 100 % coverage. The instrumentation and physical and chemical conditions under which these data were acquired are documented.
Journal of Research (NIST JRES) -


centroid, hydrogen-deuterium exchange, interlaboratory comparison, mass spectrometry, peptide, precision, proteomics, reference material, repeatability, reproducibility


Hudgens, J. , Gallagher, E. , Karageorgos, I. , Anderson, K. , Huang, R. , Chen, G. , Bou-Assaf, G. , Espada, A. , Chalmers, M. , Harguindey, E. , Zhang, H. , Walters, B. , Zhang, J. , Venable, J. , Steckler, C. , , I. , Brock, A. , Lu, X. , Pandey, R. , Chandramohan, A. , , G. , Nirudodhi, S. , Sperry, J. , Rouse, J. , Carroll, J. , Rand, K. , Leurs, U. , Weis, D. , Al-Naqshabandi, M. , Deredge, D. , Wintrode, P. , Papanastasiou, M. , Lambris, J. , Li, S. and Urata, S. (2019), Hydrogen-Deuterium Exchange Mass Spectrometry (HDX-MS) Centroid Data Measured between 3.6 °C and 25.4 °C for the Fab Fragment of NISTmAb, Journal of Research (NIST JRES), National Institute of Standards and Technology, Gaithersburg, MD, [online], (Accessed April 19, 2024)
Created May 2, 2019, Updated May 4, 2021