Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Search Publications by: Frank Delaglio (Fed)

Search Title, Abstract, Conference, Citation, Keyword or Author
Displaying 1 - 23 of 23

Monitoring Spectrometer Drift with Unsupervised Machine Learning

November 20, 2023
Benjamin Harding, Ziling Hu, Ashley Hiett, Frank Delaglio, Katherine Henzler- Wildman, Chad Rienstra
Solid-state NMR spectroscopy (SSNMR) is a powerful technique to probe structural and dynamic properties of molecules at an atomic level. Modern SSNMR methods employ multidimensional pulse sequences requiring data collection over a period of days to weeks

Interlaboratory Studies using the NISTmAb to Advance Biopharmaceutical Structural Analytics

May 5, 2022
Katharina Yandrofski, Trina Mouchahoir, M. Lorna De Leoz, David L. Duewer, Jeffrey W. Hudgens, Kyle Anderson, Luke Arbogast, Frank Delaglio, Robert Brinson, John Marino, Karen W. Phinney, Michael J. Tarlov, John E. Schiel
Biopharmaceuticals such as monoclonal antibodies are required to be rigorously characterized using a wide range of analytical methods. Various material properties must be characterized and well controlled to assure that clinically relevant features and

NUScon: A community-driven platform for quantitative evaluation of nonuniform sampling in NMR

November 25, 2021
Yulia Pustovalova, Frank Delaglio, Darien Craft, Hari Arthanari, Ad Bax, Martin Billeter, Mark Bostock, Hesam Dashti, Flemming Hansen, Sven Hyberts, Bruce Johnson, Krzysztof Kazimierczuk, Hengfa Lu, Mark W. Maciejewski, Tomas Miljenovic, Mehdi Mobli, Daniel Nietlispach, Vladislav Orekhov, Robert Powers, Xiaobo Qu, Scott Robson, David Rovnyak, Gerhard Wagner, Jinfa Ying, Matthew Zambrello, Jeffrey C. Hoch, David Donoho, Adam D. Schuyler
Although the concepts of non-uniform sampling (NUS) and non-Fourier spectral reconstruction in multidimensional NMR began to emerge four decades ago (Bodenhausen and Ernst, 1981; Barna and Laue, 1987), it is only relatively recently that NUS has become

Reducing the Measurement Time of Exact NOEs by Non-Uniform Sampling

September 3, 2020
Parker J. Nichols, Alexandra Born, Morkos A. Henen, Dean Strotz, David N. Jones, Frank Delaglio, Beat Vogeli
We have previously reported on the measurement of exact NOEs (eNOEs), which yield a wealth of additional information in comparison to conventional NOEs. We have used these eNOEs in a variety of applications, including calculating high-resolution structures

Principal Component Analysis for Automated Classification of 2D Spectra and Interferograms of Protein Therapeutics: Influence of Noise, Reconstruction Details, and Data Preparation

July 22, 2020
Robert Brinson, Wade Elliott, Luke Arbogast, David Sheen, John Giddens, John Marino, Frank Delaglio
Protein therapeutics must retain their proper three-dimensional fold without forming aggregates for safe and effective use in the clinic. Therefore, the ability to monitor protein higher order structure (HOS) can be valuable throughout the lifecycle of a

Practical Guidelines to 13C-based NMR Metabolomics

August 29, 2019
Arthur S. Edison, Adrien Le Guennec, Frank Delaglio, Eriks Kupce
We present an overview of 13C-based NMR metabolomics. At first glance, the low sensitivity of 13C relative to 1H NMR might seem like too great an obstacle to use this approach. However, there are several advantages to 13C NMR, whether samples can be

Enabling adoption of 2D-NMR for the higher order structure assessment of monoclonal antibody therapeutics

January 1, 2019
Robert G. Brinson, John P. Marino, Frank Delaglio, Luke W. Arbogast, Ryan M. Evans, Anthony J. Kearsley, Yves Aubin, Gregory Pierens, Xinying Jia, David Keizer, Jonas Stahle, Goran Widmalm, Chad Lawrence, Patrick Reardon, John Cort, Koichi Kato, Stuart Parnham, Andreas Blomgren, Torgny Rundlof, Kang Chen, David Keire, Thea Suter-Stahel, Gerhard Wider, Donna Baldisseri, Julie Wu, Mats Wikstrom, Medhi Mobli
Of the top ten drugs on the global market in 2016, seven of them are biologics with a combined market value of over US$60 billion. Moreover, around 2,800 biopharmaceuticals, many of them monoclonal antibodies (mAbs), are in some stage of clinical

Nonuniform Sampling in Multidimensional NMR for Improving Spectral Sensitivity

April 1, 2018
Matthew Zambrello, Adam D. Schuyler, Mark W. Maciejewski, Frank Delaglio, Irina Bezsonova, Jeffrey C. Hoch
The development of multidimensional NMR spectroscopy enabled an explosion of structural and dynamical investigations on proteins and other biomacromolecules. Practical limitations on data sampling, based on the Jeener paradigm of parametric sampling of

Letter in response to V. Stodden et al., Science 354, 1240 (2016).

January 2, 2018
Mark W. Maciejewski, Adam D. Schuyler, Michael R. Gryk, Ion I. Moraru, Pedro R. Romero, Eldon L. Ulrich, Hamid R. Eghbalnia, Miron Livny, Frank Delaglio, Jeffrey C. Hoch
Stodden et al. (1) bring welcome attention to the problem of reproducibility of computational analyses, and recommend guidelines for addressing the barriers to reproducibility. However, one important barrier to long-term reproducibility of computational

Preliminary Comparison of Non-Fourier Methods for Spectrum Analysis of Nonuniformly Sampled NMR Data

January 2, 2018
Mark W. Maciejewski, Hesam Dashti, Matthew Zambrello, Adam D. Schuyler, Mehdi Mobli, Hamid R. Eghbalnia, Frank Delaglio, Alan S. Stern, Jeffrey C. Hoch
The advantages in resolution, sensitivity, and experiment time afforded by nonuniform sampling (NUS) in the indirect time dimensions of multidimensional NMR experiments has stimulated development of non-Fourier algorithms for spectrum analysis. Yet

Non-Uniform Sampling for All: More Spectral Quality, Less Measurement Time

June 30, 2017
Frank Delaglio, Gregory S. Walker, Kathleen A. Farley, Raman Sharma, Jeffrey C. Hoch, Luke Arbogast, Robert Brinson, John Marino
Nuclear Magnetic Resonance (NMR) spectroscopy is an indispensable tool in pharmaceutical science, with uses in drug discovery, development, and manufacturing. Non-Uniform Sampling (NUS) is an acquisition method for NMR experiments with two or more

NMRbox: A Resource for Biomolecular NMR Computation

May 25, 2017
Mark W. Maciejewski, Adam D. Schuyler, Michael R. Gryk, Ion I. Moraru, Pedro R. Romero, Eldon L. Ulrich, Hamid R. Eghbalnia, Miron Livny, Frank Delaglio, Jeffrey C. Hoch
Advances in computation have been enabling for many recent advances in biomolecular applications of NMR. Due to the wide diversity of applications of NMR, the number and variety of software packages for processing and analyzing NMR data is quite large