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Chemistry

Molecular characterization

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Displaying 51 - 75 of 101

Towards fast screening of organic solar cell blends

August 5, 2020
Author(s)
Lee Richter, Artem Levistsky, Giovanni M. Matrone, Aditi Khirbat, Ilaria Bargigia, Xiaolei Chu, Oded Nahor, Tamar Segal-Perez, Adam Moule, Carlos Silva, Natalie Stingelin, Gitti L. Frey
The ever increasing library of materials systems developed for organic solar-cells, including highly promising non-fullerene acceptors and new, high-efficiency donor polymers, demands the development of methodologies that (i) allow fast screening of a

Increasing the Coverage of a Mass Spectral Library of Milk Oligosaccharides Using a Hybrid- Search-Based Bootstrapping Method and Milks from a Wide Variety of Mammals

July 8, 2020
Author(s)
Concepcion A. Remoroza, Tytus D. Mak, Yuri A. Mirokhin, Sergey L. Sheetlin, Xiaoyu Yang, Stephen E. Stein, Power L. Michael, San Andres V. Joice, Yuxue Liang
This study significantly expands both the scope and method of identification for construction of a previously reported tandem mass spectral library of 74 human milk oligosaccharides (HMOs) derived from results of LC-MS/MS experiments. In the present work

Infrared and Raman chemical imaging and spectroscopy at the nanoscale

May 19, 2020
Author(s)
Dmitry Kurouski, Alexandre Dazzi, Renato Zenobi, Andrea Centrone
The advent of nanotechnology, and the need to understand the chemical composition at the nanoscale, has stimulated the convergence of IR and Raman spectroscopy with scanning probe methods, resulting in new nanospectroscopy paradigms. Here we review two of

Mass Spectral Library of Acylcarnitines Derived from Human Urine

April 8, 2020
Author(s)
Xinjian Yan, Sanford Markey, Ramesh Marupaka, Qian Dong, Brian T. Cooper, Yuri Mirokhin, William E. Wallace, Stephen Stein
We describe the creation of a mass spectral library of acylcarnitines and conjugated acylcarnitines from the LC–MS/MS analysis of six NIST urine reference materials. To recognize acylcarnitines, we conducted in-depth analyses of fragmentation patterns of

Polarization Dependence of Charge Conduction in Conjugated Polymer Films Investigated with Time- Resolved Terahertz Spectroscopy

March 6, 2020
Author(s)
Timothy J. Magnanelli, Sebastian Engmann, Jared K. Wahlstrand, John C. Stephenson, Lee J. Richter, Edwin J. Heilweil
We interrogate polarization anisotropy associated with charge conduction in films of the block co polymer PCDTPT, consisting of alternating cyclopenta dithiophene (donor) and thiadiazolo pyridine (acceptor) units with respect to sample morphology. Film

Heat capacity and decomposition of rimantadine hydrochloride

January 30, 2020
Author(s)
Ala Bazyleva, Yauheni Paulechka, Dzmitry H. Zaitsau, Andrey V. Blokhin, Gennady J. Kabo
Heat capacities of antiviral drug rimantadine hydrochloride in the crystalline state were measured by adiabatic calorimetry and differential scanning calorimetry in the temperature range from (7 to 453) K. A broad low-enthalpy solid-state phase anomaly was

Excess Electrons Bound to H2S Trimer and Tetramer Clusters

January 24, 2020
Author(s)
Gaoxiang Liu, Manuel Diaz-Tinoco, Sandra M. Ciborowski, Chalynette Martinez-Martinez, Svetlana Lyspustina, Jay H. Hendricks, Vincent Ortiz, Kit H. Bowen
The hydrogen sulfide trimer and tetramer anions, (H2S)3– and (H2S)4–, were generated by Rydberg electron transfer and studied via a synergy between velocity-map imaging anion photoelectron spectroscopy and high-level quantum chemical calculations. The

Strategies for Development of a Next-Generation Protein Sequencing Platform

January 1, 2020
Author(s)
Nicholas Callahan, Jennifer A. Tullman, John Marino, Zvi Kelman
Proteomic analysis can be a critical bottleneck in cellular characterization. The current paradigm relies primarily on mass spectrometry of peptides and affinity reagents (i.e. antibodies), both of which require a priori knowledge of the sample. A non

Selective spin inversion in solution by magic field cross polarization

November 1, 2019
Author(s)
Joel Tolman, Luke Arbogast
A pulsed element is proposed allowing the selective inversion of a single 1H nucleus, without regard to the presence of other degenerate 1H nuclei, provided that it is coupled to a heteronuclear spin with adequate chemical shift resolution in a 2D

Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis

August 18, 2019
Author(s)
Yamil Simon, Ramesh Marupaka, Xinjian Yan, Yuxue Liang, Kelly H. Telu, Yuri Mirokhin, Stephen E. Stein
A large fraction of ions observed in electrospray liquid chromatography–mass spectrometry (LC–ESI-MS) experiments of biological samples remain unidentified. One of the main reasons for this is that spectral libraries of pure compounds fail to account for

Photodynamics of [FeFe]-Hydrogenase Model Compounds with Bidentate Heterocyclic Ligands

July 23, 2019
Author(s)
Wyatt Thornley, Sarah Wirick, Maximilian Riedel-Topper, Nathan J. DeYonker, Thomas E. Bitterwolf, Christopher J. Stromberg, Edwin J. Heilweil
Two asymmetrically structured model compounds for the hydrogen-generating [Fe-Fe]-hydrogenase active site were investigated to determine the ultrafast photodynamics, structural intermediates, and photoproducts compared to more common symmetric di-iron

A Comparison of Ion Channel Current Blockades Caused by Individual Poly(ethylene glycol) Molecules and Polyoxometalate Nanoclusters

June 28, 2019
Author(s)
Haiyan Wang, John J. Kasianowicz, Joseph W. Robertson, Dianne L. Poster, Jessica Ettedgui
Proteinaceous nanometer-scale pores have been used to detect and physically characterize many different types of molecules at the single molecule limit. The method is based on the ability to measure the transient reduction in the ionic channel conductance

Revealing the distribution of metal carboxylates in oil paint from the micro- to the nanoscale

June 21, 2019
Author(s)
Xiao Ma, Victoria Beltran, Georg Ramer, Georges Pavlidis, dilworth parkinson, Mathieu Thoury, Tyler Meldrum, Andrea Centrone, Barbara H. Berrie
Oil paints comprise pigments, drying oils, and additives that together confer desirable properties, but can react forming metal carboxylates (soaps) that, over time, may damage artworks. Despite substantial research to understand these phenomena, soap

Structure and Function in Antimicrobial Piscidins: Histidine Position, Directionality of Membrane Insertion, and pH-Dependent Permeabilization

May 30, 2019
Author(s)
Ella Mihailescu, Mirco Sorci, Jolita Seckute, Vitalii I. Silin, Janet Hammer, B. Scott Perrin, Jorge Hernandez, Nedzada Smajic, Akritee Shrestha, Kimberly Bogadardus, Alexander Greenwood, Riqiang Fu, Jack Blazyk, Richard W. Pastor, Linda Nicholson, Georges Belfort, Myriam Cotten
Piscidins are histidine-enriched antimicrobial peptides that interact with lipid bilayers as amphipathic alpha-helices. Their activity at acidic and basic pH in vivo makes them promising templates for biomedical applications. This study focuses on p1 and
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