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Displaying 1 - 25 of 178

A point-of-need framework for illicit drug identification with high-resolution mass spectrometry

March 18, 2025

Author(s)

Thomas Forbes, Elizabeth Robinson, Edward Sisco, Abigail Koss

The continually evolving drug landscape, with novel synthetic drugs and unique compositions, necessitates the need to advance technologies, data analysis methods, and data accessibility for compound detection and identification. Providing public health

Rheology and Microstructural Behavior of Semidilute Suspensions of Semiflexible Rods across Five Decades of Shear Rate

February 18, 2025

Author(s)

Paul Salipante, Ryan Murphy, Steve Kuei, Jeffrey Fagan, Christopher Sims, Kathleen Weigandt, Steven Hudson

Rod-like particles are efficient rheology modifiers and are commonly found in a variety of biological and industrially relevant suspensions, from biofilaments to worm-like surfactant micelles. These suspensions display strong shear-thinning behavior, and

Glass microwave microfluidic devices for broadband characterization of diverse fluids

November 15, 2024

Author(s)

Jacob Pawlik, Tomasz Karpisz, Yasaman Kazemipour, Nicholas Derimow, Sarah Evans, Bryan Bosworth, Christian Long, Nathan Orloff, James Booth, Angela Stelson

We demonstrate a glass microwave microfluidic device for determining the permittivity of a wide range of liquid chemicals from 100 MHz to 10 GHz with relatively low uncertainty. Conventional microwave microfluidic devices use polymer-based microfluidic

Flat-histogram Monte Carlo Simulation of Water Adsorption in Metal-organic Frameworks

April 27, 2024

Author(s)

Daniel Siderius, Harold Hatch, Vincent K. Shen

Molecular simulations of water adsorption in porous materials often converge slowly due to sampling bottlenecks that follow from hydrogen bonding and, in many cases, the formation of water clusters. These effects may be exacerbated in metal-organic

Correlating Near-Infrared Spectra to Bulk Properties in Polyolefins

February 28, 2024

Author(s)

Bradley Sutliff, Shailja Goyal, Tyler Martin, Peter Beaucage, Debra Audus, Sara Orski

The industry standard for sorting plastic wastes is near-infrared (NIR) spectroscopy, which offers rapid and nondestructive identification of various plastics. However, NIR does not provide insights into the chain composition, conformation, and topology of

Broadband dual-comb hyperspectral imaging and adaptable spectroscopy with programmable frequency combs

January 29, 2024

Author(s)

Fabrizio Giorgetta, Jean-Daniel deschenes, Richard L. LIEBER, Ian Coddington, Nathan Newbury, Esther Baumann

We explore the advantages of a free-form dual-comb spectroscopy (DCS) platform based on the time programmable frequency comb for real time penalty-free apodized scanning. In traditional DCS, the fundamental spectral resolution equals the comb repetition

Narrowing Signal Distribution by Adamantane Derivatization for Amino Acid Identification Using a-Hemolysin Nanopore

January 24, 2024

Author(s)

Xiaojun Wei, Dumei Ma, Junlin Ou, Ge Song, Jiawei Guo, Joseph Robertson, Yi Wang, Qian Wang, Chang Liu

Nanopores have demonstrated remarkable sensitivity as biosensors, enabling the sequencing of DNA and RNA at the single-molecule level. The rapid progress in this field has sparked interest in using nanopores for protein sequencing, although current

Nanosecond time-resolved dual-comb absorption spectroscopy

October 30, 2023

Author(s)

David Long, Matthew Cich, Carl Mathurin, Garrett Mathews, Adam Heiniger, Augustine Frymire, Gregory Rieker

Frequency combs have revolutionized the field of optical spectroscopy, enabling researchers to probe molecular systems with a multitude of accurate and precise optical frequencies. Although there have been tremendous strides in direct frequency comb

Effects of Glycans and Hinge on Dynamics in the IgG1 Fc

October 28, 2023

Author(s)

Christina Bergonzo, J. Todd Hoopes, Zvi Kelman, David Travis Gallagher

The crystallizable fragment (Fc) domain of immunoglobulin subclass IgG1 antibodies is engineered for a wide variety of pharmaceutical applications. Two important structural variables in Fc constructs are the hinge region connecting the Fc to the antigen

Single-Detector Double-Beam Modulation for High-Sensitivity Infrared Spectroscopy

October 25, 2023

Author(s)

Seongmin Kim, Yow-Ren Chang, Young Jong Lee

Balanced detection based on double beams is widely used to reduce common-mode noises, such as laser intensity fluctuation and irregular wavelength scanning, in absorption spectroscopy. However, employing an additional detector can increase the total system

Polymer Identification of Floating Derelict Fishing Gear from O'ahu, Hawai`i

September 28, 2023

Author(s)

Raquel Corniuk, Katherine Shaw, Andrew McWhirter, Harry Lynch, Sarah-Jeanne Royer, Jennifer Lynch

Discarded fishing gear (DFG) comprises most of the plastic in the North Pacific Ocean and causes environmental and economic losses. Building evidence on the material construction of fishing gear types is critical to develop solutions to reduce DFG amounts

Determining Site-Specific Glycan Profiles of Recombinant SARS-CoV-2 Spike Proteins from Multiple Sources

August 30, 2023

Author(s)

Meghan Burke Harris, Yi Liu, Concepcion Remoroza, Yuri Mirokhin, Sergey Sheetlin, Dmitrii V. Tchekhovskoi, Guanghui Wang, Xiaoyu (Sara) Yang, Stephen E. Stein

Glycopeptide Abundance Distribution Spectra (GADS) were recently introduced as a means of representing, storing and comparing glycan profiles of intact glycopeptides. Here, using that representation, an extensive analysis is made of multiple commercial

Trace Water Effects on Crystalline 1-Ethyl-3-methylimidazolium Acetate

May 16, 2023

Author(s)

Ashlee Aiello, John Hoffman, Anthony Kotula, Lucas Flagg, Ruipeng Li, Jeremiah Woodcock

Spontaneous room temperature crystallization of 1-ethyl-3-methylimidazolium acetate ([C2mim][OAc]) was observed upon removal of trace water. To ensure that this observation was not produced by trace water or other contaminants, sample purity was confirmed

Jet-Cooled Phosphorescence Excitation Spectrum of the T1(n,p?) - S0 Transition of 4H-Pyran-4-one

April 17, 2023

Author(s)

Sean Parsons, Hucek Devon, mMishra Piyush, David Plusquellic, Timothy Zwier, Stephen Drucker

The 4H-pyran-4-one (4PN) molecule is a cyclic conjugated enone with spectroscopically accessible singlet and triplet (n,π∗) excited states. Vibronic spectra of 4PN provide a stringent test of electronic-structure calculations. We report here the T1(n,π∗)

Solid-state NMR characterization of lyophilized formulations of monoclonal antibody therapeutics.

January 26, 2023

Author(s)

Jacqueline Perodeau, Luke Arbogast, Andrew Nieuwkoop

Monoclonal antibodies (mAbs) are an important and growing class of biotherapeutic drug. Methods development for characterization of critical quality attributes, including higher order structure (HOS), of mAbs remains an area of active inquiry. Recently

The Autonomous Formulation Laboratory: An Open Liquid Handling Platform for Formulation Discovery Using SAXS and SANS

January 24, 2023

Author(s)

Peter Beaucage, Tyler Martin

The application of machine learning techniques to x-ray scattering experiments has been of significant recent interest, offering advances in areas such as the study of complex oxides. Despite these success stories, few applications of these techniques into

High-Resolution Structural Characterization of Biomacromolecules in Aqueous Solutions from Extended q-range X-ray Scattering Data

January 16, 2023

Author(s)

Igor Levin, Alexander Grishaev, Fan Zhang, Jiahui Chen, Uta Ruett, Olaf Borkiewicz, Mrenal Bera

The Proteomics Standards Initiative at Twenty Years: Current Activities and Future Work

January 10, 2023

Author(s)

Eric Deutsch, Juan Antonio Vizcaino, Andrew Jones, Pierre-Alain Binz, Henry Lam, Joshua Klein, Wout Bittremeieux, Yasset Perez-Riverol, David Tabb, Mathias Walzer, Sylvie Ricard-Blum, Henning Hermjakob, Steffen Neumann, Tytus Mak, Shin Kawano, Luis Mendoza, Tim Van Den Bossche, Ralf Gabriels, Nuno Bandeira, Jeremy Carver, Benjamin Pullman, Zhi Sun, Nils Hoffman, Jim Shofstahl, Yunping Zhu, Federica Quaglia, Silvio Tosatto, Sandra Orchard

The Human Proteome Organization (HUPO) Proteomics Standards Initiative (PSI) has been successfully developing guidelines, data formats, and controlled vocabularies (CVs) for the proteomics community and other fields supported by mass spectrometry since its

3D Orientation Imaging of Polymer Chains with Polarization-Controlled Coherent Raman Microscopy

December 7, 2022

Author(s)

Shuyu Xu, Young Jong Lee

Despite the ubiquity of three-dimensional (3D) anisotropic materials, their 3D molecular alignment cannot be measured using conventional two-dimensional (2D) polarization imaging. Here, we present images of the 3D angles of molecular orientations with

Unsupervised pharmaceutical polymorph identification and multicomponent particle mapping of ToF-SIMS data by non-negative matrix factorization

November 15, 2022

Author(s)

Thomas P. Forbes, J Greg Gillen, Amanda Souna, Jeffrey Lawrence

Crystal polymorphism of pharmaceutical compounds directly impacts resulting physicochemical characteristics, a critical aspect in active pharmaceutical ingredient (API) production. Tools to characterize and chemically map these polymorphs at the single