Session WOC. There are 5 abstracts in this session.

Session: FRONTIERS NMR / EMERGING SCIENCE, time: 08:30 - 8:45 am

Approaches to Chemometric Analysis of 2D-NMR Spectral Fingerprints for Biopharmaceutical Applications

Robert Brinson; Luke Arbogast; Frank Delaglio; John P. Marino
NIST-IBBR, Rockville, MD

Quality attributes are measureable parameters of a biologic that impact product safety and efficacy, and are essential characteristics that are linked to positive patient health outcomes. To address the critical need for HOS characterization, methods for analyzing structural fingerprints from 2D nuclear magnetic resonance spectroscopy spectra have been established for drug substances as large as monoclonal antibody therapeutics. Here, we evaluate different means of inputting spectral data into the principal component analysis algorithm using two different sets of 2D NMR data, the multi-national interlaboratory study and a glyco-modified NISTmAb spectral series. These benchmarking studies provide a pathway for implementation of 2D-NMR spectral maps for the characterization of HOS in the biopharmaceutical laboratory for drug discovery, process development, and quality control.

Session: FRONTIERS NMR / EMERGING SCIENCE, time: 08:45 - 9:00 am

Artificial Intelligence in RF Pulse Design: Applications from High Resolution NMR to Imaging

Manu Veliparambil Subrahmanian1; KowsalyaDevi Pavuluri2; Cristina Olivieri1; Gianluigi Veglia1, 3
1BMBB, University of Minnesota, Minneapolis, MN; 2Dept of Radiology-Johns Hopkins School of Medicine, Baltimore, MD; 3Department of Chemistry, University of Minnesota, Minneapolis, MN

High fidelity unitary control of quantum systems is central to quantum computing and several spectroscopies spanning from optics, coherent spectroscopy, NMR, MRI and EPR. Here we introduce a time-optimal RF pulse design strategy and developed a Neural Network for generating high-fidelity broadband RF pulses with customizable operation, bandwidth, RF inhomogeneity compensation and operational fidelity. Applications include traditional NMR experiments, imaging at high RF inhomogeneity and high-fidelity operations for quantum information processing. We generated a robust entanglement operator as well as a programmable quantum state creator and experimentally verified them using nuclear spins.

Session: FRONTIERS NMR / EMERGING SCIENCE, time: 09:00 - 9:15 am

A New and Efficient Scheme for Establishing Broadband Homonuclear Correlations in Ultrafast Biomolecular MAS NMR

Sungsool Wi1; Yiseul Shin5; Timothy A. Cross3; Anvesh K. R. Dasari4; Kwang Hun Lim4; Lucio Frydman2
1NHMFL, Tallahassee, FL; 2Weizmann Institute, Rehovot, N/A; 3Natl High Magnetic Field Lab, Tallahassee, FL; 4East Carolina University, Greenville, NC; 5Florida State University, Tallahassee, FL

An efficient mixing scheme for establishing two-dimensional homonuclear dipolar correlations, Adiabatic Linearly FREquency Swept reCOupling (AL FRESCO), is introduced and exemplified. AL FRESCO employs very low RF fields for its mixing regardless of whether (ultra)fast or slow MAS rates are involved; it is broadband, and very tolerant to dipolar truncation effects. The method is thus particularly advantageous at high fields and ultrahigh MAS spinning rates (≥800 MHz, >60 kHz), as it is still compatible with long mixing times (> 1s) where it produces equally strong cross-peaks between sites regardless of being separated by small or large chemical shift differences. The experiment will be described, compared with state-of-the-art alternatives, and demonstrated with 2D 13C-13C correlations on protein samples.

Session: FRONTIERS NMR / EMERGING SCIENCE, time: 09:15 - 9:30 am

Accelerated Five-Dimensional Correlated Spectroscopic Imaging using Semi-LASER Localization and Concentric Circular Echo Planar Trajectories

Andres Saucedo1; Uzay E. Emir2; Manoj K. Sarma1; M. Albert Thomas1
1UCLA School of Medicine, Los Angeles, CA; 2School of Health Sciences, Purdue University, West Lafayette, IN
A further acceleration of five-dimensional (5D) correlated spectroscopic imaging (COSI), compared to current approaches based on Cartesian echo-planar (EP) k-space sampling, is achieved through non-Cartesian sampling of two spatial dimensions using concentric circular echo-planar k-space trajectories (CONCEPT), along with non-uniform sampling (NUS) of the remaining spatial and indirect spectral dimensions. Compared to Cartesian 5D EP-COSI, 5D COSI-CONCEPT can simultaneously encode not just one but two spatial and one spectral dimension per repetition time, allowing for a reduction in scan time by a factor of two. We implement this sequence using semi-LASER localization of two spatial dimensions, and reconstruct the NUS data with a compressed sensing algorithm based on spectral group sparsity.

Session: FRONTIERS NMR / EMERGING SCIENCE, time: 09:30 - 9:45 am

Creating a Generalizable Approach to Achieve Optimized Field Profiles in ssNMR RF Transceivers

Jessica Kelz
UC Irvine, Irvine, CA

To address the challenge of reliably achieving wire transceiver coil designs we developed removable 3D-printed polymer templates referred to as DIAPERs. This work has led to a collaborative effort to design and fabricate coils with optimized magnetic field profiles for use in state-of-the-art ssNMR probes. Experimental considerations have been defined as constraints in simulation software for parameterization to maximize the axial homogeneous region of a variable-pitch solenoid for use in a 3.2mm cylindrical rotor MAS probe. DIAPERs will be used to fabricate the design for testing in a 500MHz magnet. This work is focused on experimentally driven objectives, providing spectroscopists with a reproducible, scalable and generalized method for design and fabrication of new high-performance coil forms for novel applications.