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49 results found

Database Infrastructure for Mass Spectrometry - Per- and Polyfluoroalkyl Substances

Data provided by  National Institute of Standards and Technology

Data here contain and describe an open-source structured query language (SQLite) portable database containing high resolution mass spectrometry data (MS1 and MS2) for per- and polyfluorinated alykl substances (PFAS) and associated metadata regarding their measurement techniques, quality assurance metrics, and the samples from which they were produced. These data are stored in a format adhering to the Database Infrastructure for Mass Spectrometry (DIMSpec) project. That project produces and uses databases like this one, providing a complete toolkit for non-targeted analysis.

Tags: per- and polyfluoroalkyl substances,PFAS,database,mass spectrometry,SQLite,emerging contaminants,high resolution mass spectrometry,non-targeted analysis,NTA,HRMS,

Modified: 2024-02-22

Views: 0

NIST DART-MS Forensics Database (is-CID)

Data provided by  National Institute of Standards and Technology

The NIST DART-MS Forensics Database is an evaluated collection of in-source collisionally-induced dissociation (is-CID) mass spectra of compounds of interest to the forensics community (e.g. seized drugs, cutting agents, etc.). The is-CID mass spectra were collected using Direct Analysis in Real-Time (DART) Mass Spectrometry (MS), either by NIST scientists or by contributing agencies noted per compound. The database is provided as a general-purpose structure data file (.SDF).

Tags: Standard reference data,mass spectra,Ion Fragmentation,mass spectrometry,NIST Mass Spectral Libraries,Chemical Identification,Biosciences and Health,Security and Forensics,

Modified: 2024-02-22

Views: 0

Microplastic and nanoplastic chemical characterization by thermal desorption and pyrolysis mass spectrometry with unsupervised machine learning

Data provided by  National Institute of Standards and Technology

This data publication contains the mass spectrometry chemical characterization of microplastic and nanoplastic chemical analysis. The data from this study includes mass spectra of pure, mixed, and weathered microplastics and nanoplastics at high and low fragmentation, extracted ion chronograms, Kendrick mass defect plots, code, and the derived and processed data. The data analysis code (MATLAB 2022a*) used for unsupervised learning of cluster and compositional relationships is also included.

Tags: Microplastic,Nanoplastics,environment,mass spectrometry,GC-MS,Chemical Characterization,machine learning,

Modified: 2024-02-22

Views: 0

Per- and polyfluoroalkyl substances (PFAS) Interferents List

Data provided by  National Institute of Standards and Technology

A table of known interferences for per- and polyfluoroalkyl substances using mass spectrometry.

Tags: per- and polyfluoroalkyl substances,PFAS,mass spectrometry,analytical chemistry,high-resolution mass spectrometry,HRMS,LC-MS/MS,

Modified: 2024-02-22

Views: 0

Supplemental Data and Source Code for ILSA Research

Data provided by  National Institute of Standards and Technology

Source code associated with the Inverted Library Search Algorithm (ILSA) for identifying mixture components using is-CID mass spectra. This source code is frozen to accompany the manuscript titled "Updates to the Inverted Library Search Algorithm for mixture analysis" by Moorthy et. al.

Tags: mass spectrometry,Mixture Analysis,Search Algorithms,seized drug analysis,

Modified: 2024-02-22

Views: 0

Thermodynamic Data from Unpublished Sources to Support the New Reference Equation of State for Carbon Dioxide

Data provided by  National Institute of Standards and Technology

During work on the new reference equation of state for carbon dioxide [A.H. Harvey, S.A. Tashkun, R. Hellmann, and E.W. Lemmon, J. Phys. Chem. Ref. Data, in preparation], we obtained unpublished data from several sources. These represent numerical values for data only presented graphically in a publication, or in some cases data not present in the publication at all. With the permission of the authors, we document and deposit these data here so they will be available for future workers.

Tags: CO2,carbon dioxide,thermodynamics,melting,heat capacity,sound speed,vapor pressure,virial coefficients,equation of state,

Modified: 2024-02-22

Views: 0

The effects of advanced spectral line shapes on atmospheric carbon dioxide retrievals

Data provided by  National Institute of Standards and Technology

This is the data presented in the figures of the paper "The effects of advanced spectral line shapes on atmospheric carbon dioxide retrievals" published in J. Quant. Spectrosc. Radiat. Transfer at https://doi.org/10.1016/j.jqsrt.2022.108324

Tags: greenhouse gases,carbon dioxide,remote sensing,

Modified: 2024-02-22

Views: 0

FCpy: Feldman-Cousins Confidence Interval Calculator

Data provided by  National Institute of Standards and Technology

Python scripts and Python+Qt graphical user interface for calculating Feldman-Cousins confidence intervals for low-count Poisson processes in the presence of a known background and for Gaussian processes with a physical lower limit of 0.

Tags: python,SIMS,statistics,mass spectrometry,Confidence Interval,CI,Feldman,Cousins,Poisson,Gaussian,

Modified: 2024-02-22

Views: 0

In Situ Carbon Dioxide, Methane, and Carbon Monoxide Mole Fractions from the Los Angeles Megacity Carbon Project

Data provided by  National Institute of Standards and Technology

Hourly observations of carbon dioxide (CO2) and methane (CH4) mole fractions in dry air from tower- and rooftop-based sites in the Los Angeles Megacity Carbon Project network (currently 11 stations, with a 12th to be added in 2022). Carbon monoxide (CO) observations exist at several stations in this network but are not included in this data release pending additional calibration verification. Please contact the authors for higher frequency data, which are available on request. Data files are comma delimited (CSV).

Tags: greenhouse gases,GHG Measurements,Urban Emissions Modeling,carbon dioxide,methane,

Modified: 2024-02-22

Views: 0

Air-broadening in near-infrared carbon dioxide line shapes: quantifying contributions from O2, N2, and Ar

Data provided by  National Institute of Standards and Technology

Dataset for generation of figures in Air-broadening in near-infrared carbon dioxide line shapes: quantifying contributions from O2, N2, and Ar (https://doi.org/10.1016/j.jqsrt.2021.107669)

Tags: spectroscopy,higher order lineshapes,carbon dioxide,

Modified: 2024-02-22

Views: 0