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Raw data files that were used in writing "Analysis of human plasma metabolites across different liquid chromatography/mass spectrometry platforms: Cross-platform transferable chemical signatures" by Kelly H. Telu, Xinjian Yan, William E. Wallace, Stephen E. Stein and Yamil Simón-Manso, Published paper: DOI: 10.1002/rcm.7475
Data provided by National Institute of Standards and Technology
Liquid-chromatography-mass spectrometry (LC-MS) raw data sets from various instruments delivered in their native instrument format. 31 files in all. 7.5 GB data.
Tags: human blood plasma,metabolomics,mass spectrometry,liquid chromatography,SRM 1950,
Modified: 2024-02-22
Views: 0
Mass spectra of sulfonephthalein pH indicator dyes and their impurities
Data provided by National Institute of Standards and Technology
Sulfonephthalein pH indicator dyes have historically been noted for impurities originating from the synthesis process which lead to batch to batch differences in pH measurements. Uncertainties up to 0.1 pH units have been attributed to impurities in these reagents.
Tags: pH indicators,mass spectrometry,seawater pH,
Modified: 2024-02-22
Views: 0
FIZ/NIST Inorganic Crystal Structure Database (ICSD) - SRD 84
Data provided by National Institute of Standards and Technology
The Inorganic Crystal Structure Database (ICSD) is produced cooperatively by the Fachinformationszentrum Karlsruhe (FIZ) and the National Institute of Standards and Technology (NIST). Components and devices used in a broad spectrum of technology sectors such as health care, communications, energy and electronics are manufactured from crystalline materials; the development of advanced crystalline materials requires accurate crystal-structure data.
Tags: Rietveld profiles,X ray crystallography,X ray diffraction,X rays,XRD,absolute configurations,chemical structures,crystal data,crystal structures,crystallography,crystals,defect structures,diffraction,disorders,electron diffractions,electrons,identification,inorganic,inorganic structures,magnetic structures,materials,metals,mineral names,minerals,mixed crystal solid solutions,mixed crystals,modulated structures,neutron diffractions,neutrons,nuclear magnetic resonance,polytype structures,powder simulations,power,powers,prediction,simulations,single crystals,structure predictions,structures,synchroton radiations,twinned crystals,visualizations,x ray diffractions,
Modified: 2024-02-22
Views: 0
NIST/EPA/NIH Mass Spectral Library with Search Program - SRD 1a
Data provided by National Institute of Standards and Technology
This database is the product of a multi-year, comprehensive evaluation and expansion of the world's most widely used mass spectral reference library.
Tags: HAPS,chemical analysis,chemical structures,gas chromatography,hazardous air pollutants,mass spectra,mass spectrometry,masses,physics,spectra,structural data,structures,
Modified: 2024-02-22
Views: 0
NIST Synthetic Polymer MALDI Methods Database
Data provided by National Institute of Standards and Technology
This resource consists of methods for matrix-assisted laser desorption ionization (MALDI) mass spectrometry on a wide variety of synthetic polymers. The methods are taken from the peer-review scientific literature. The database covers the period from 1988, the year of Tanaka's first paper on the subject, through 2011. Each recipe comes with a literature citation and associated digital object identifier (DOI) when available. The database currently contains entries for over 1250 polymer/matrix combinations.
Tags: MALDI,mass spectrometry,polymers,
Modified: 2024-02-22
Views: 0
NIST Atomic Weights and Isotopic Compositions with Relative Atomic Masses
Data provided by National Institute of Standards and Technology
The atomic weights are available for elements 1 through 118 and isotopic compositions or abundances are given when appropriate. Version 3.0.
Tags: Commission on Atomic Weights and Isotopic Abundances,International Union for Pure and Applied Chemistry,SIAM,atomic mass evaluation,Atomic Weights,Elemental Data,elements,mass spectrometry,measurements,physics,relative atomic masses,representative isotopic compositions,statistical evaluation of isotopic abundances,subcommittee for isotopic abundance,
Modified: 2024-02-22
Views: 0
NIST/EPA Gas-Phase Infrared Database JCAMP Format - SRD 35
Data provided by National Institute of Standards and Technology
This data collection contains 5,228 infrared spectra of different compounds along with chemical structures for most of them. Spectra are provided on a CD-ROM in the JCAMP-DX (Joint Committee for Atomic and Molecular Physical Data 'Data Exchange') format. Chemical structures are provided in the MOL-file format. The IR data originated from two sources, from the so-called 'EPA Vapor-Phase IR Library' and from NIST laboratories.
Tags: Joint Committee for Atomic and Molecular Physical Data,absorption spectra,chemical structures,gas phases,gases,infra red,infrared spectra,mass spectra,mass spectrometry,molecular spectroscopy,molecular vibrations,physics,spectra,spectroscopy,structural data,structures,vapor phase infrared,
Modified: 2024-02-22
Views: 0
