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Chemistry

Analytical chemistry

News and Updates

Projects and Programs

NCNR DAC and CCUS efforts

Ongoing
Objectives To advance US competitiveness in Direct Air Capture (DAC) and Carbon Capture, Usage, and Sequestration (CCUS) Use advanced neutron scattering techniques to understand the adsorption process for the most promising materials for adsorption-based carbon capture and provide avenues to

Macromolecular Architectures

Ongoing
This project’s purpose is to synthesize and characterize model thermoplastics, thermoplastic elastomers (TPE), and mixed resins with systematic variation of polymer sequence, chemistry, and architectures to generate libraries of quantitative structure-property relationships validated by multiple
Cannabis

NIST Tools for Cannabis Laboratory Quality Assurance

Ongoing
Since the 1970s, cannabis (marijuana and hemp) and its constituent, Δ 9-tetrahydrocannabinol or THC, have been classified as Schedule I controlled substances. Seized evidence is tested by forensic laboratories, which verify the identity of the plant through macro- and microscopic evaluation and the

Publications

Molecular Oxygen (O2) Artifacts in Tandem Mass Spectra

Author(s)
Yuxue Liang, Pedatsur Neta, Xiaoyu (Sara) Yang, Hugo Garraffo, Tallat Bukhari, Yi Liu, Stephen Stein
The NIST 2023 tandem mass spectral library contains 1,832,086 spectra of positive ions and 541,978 of negative ions from 51,501 compounds. Peak annotation plays

Concordant inter-laboratory derived concentrations of ceramides in human plasma reference materials via authentic standards

Author(s)
Tracey Schock, Christina Jones, Federico Torta, Nils Hoffmann, Bo Burla, Irina Alecu, Makoto Arita, Takeshi Bamba, Steffany A.L. Bennett, Justine BERTRAND-MICHEL, Britta Brugger, Mónica Molina, María Dolores Camacho Muñoz, Antonio Checa, Michael Chen, Michelle Cinel, Benoit COLSCH, Cristina Coman, Bebiana Da Costa Sousa, Alex Dickens, Maria Maria, Finnur Freyr Eiríksson, Hector Gallart-Ayala, Mohan Ghorasaini, Martin Giera, Xue Guan, Mark Haid, Thomas Hankemeier, Amy Harms, Marcus Höring, Michal Holčapek, Thorsten Hornemann, Chunxiu Hu, Andreas Hülsmeier, Julijana Ivanisevic, Harald Köfeler, Sin Man Lam, Jong Cheol Lee, Gerhard Liebisch, Andrea F Lopez-Clavijo, Malena Manzi, Peter Meikle, Maria Monge, Sneha Muralidharan, Anna Nicolaou, Valerie O'Donnell, Matej Oresic, Arvind Ramanathan, Daisuke Saigusa, Heidi Schwartz-Zimmermann, Guanghou Shui, Masatomo Takahashi, Margrét Thorsteinsdóttir, Anthony Tournadre, Hiroshi Tsugawa, Victoria Tyrrell, Grace van der Gugten, Michael Wakelam, Craig Wheelock, Denise Wolrab, Guowang Xu, John Bowden, Kim Ekroos, Robert Ahrends, Markus Wenk
In this community effort, we compared measurements between 34 laboratories from 19 countries, utilizing mixtures of authentic synthetic standards, to quantify

Software

DTSA II

NIST DTSA-II

NIST DTSA-II builds on the best available algorithms in the literature to simulate, quantify and plan energy dispersive x-ray analysis measurements.

NIST Mass and Fragment Calculator Software

The NIST Mass and Fragment Calculator is a program written in Visual Basic which calculates the mass of an input peptide or protein sequence along with m/z ions

JB95 Spectral fitting program

A graphical user interface program, JB95, based on a Windows 95 © API platform has been written in the C programming language to aid in the analysis of complex
chromatography program

Simulated Chromatographic Data

The following information is provided as an aid in the validation of mathematical models used in quantitation with chromatographic data. This data may also be

Tools and Instruments

Microcalorimeter Detector

The NIST transition edge sensor microcalorimeter is energy dispersive x-ray spectrometer capable of ~5 eV resolution over a range of energies from hundreds to

Awards

David Long Honored with PECASE

For outstanding contributions to the fields of trace gas analysis, the carbon cycle, atmospheric studies and pollution monitoring through