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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
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
NeXLCore.jl - A library of basic physics for atomic X-ray processes in the Julia language
Data provided by National Institute of Standards and Technology
NeXLCore.jl represents the basic physics related data and algorithms necessary to interpret and understand X-ray emission.
Tags: x-ray,physics,Energy,mass absorption,Ionization,bremsstrahlung,characteristic,
Modified: 2024-02-22
Views: 0
Construction of a Dual-enzyme, Subzero (-30 degree C) Chromatography System and Multi-channel Precision Temperature Controller for Hydrogen-Deuterium Exchange Mass Spectrometry
Data provided by National Institute of Standards and Technology
This tutorial provides mechanical drawings, electrical schematics, parts lists, STL files for 3D-printed parts, IGS files, and instructions for automated machining necessary for construction of a dual-protease, subzero, liquid chromatography system for hydrogen-deuterium exchange mass spectrometry. Electrical schematics for construction of a multi-zone temperature controller that regulate to ±0.1 oC are also included in this tutorial.
Tags: liquid chromatography,hydrogen-deuterium exchange,mass spectrometry,precision,peptide,protein,proteolysis,proteomics,reference material,temperature control.,
Modified: 2024-02-22
Views: 0
Hydrogen-Deuterium Exchange Mass Spectrometry (HDX-MS) Centroid Data measured between 3.6 degrees C and 25.4 degrees C for the Fab Fragment of NISTmAb
Data provided by National Institute of Standards and Technology
The spreadsheet file reported herein provides centroid data, descriptive of deuterium uptake, for the Fab Fragment of NISTmAb (PDB: 5K8A) reference material, as measured by the bottom-up hydrogen-deuterium exchange mass spectrometry (HDX-MS) method. The protein sample was incubated in deuterium-rich solutions under uniform pH and salt concentrations between 3.6 degrees C and 25.4 degrees C for seven intervals ranging (0 to 14,400) s plus a control sample that simulates a Fab Fragment immersed for infinite time in D2O.
Tags: hydrogen-deuterium exchange,hydrogen exchange,HDX-MS,interlaboratory comparison,mass spectrometry,peptide,precision,proteomics,reference material,repeatability,reproducibility,
Modified: 2024-02-22
Views: 0
NIST Computational Chemistry Comparison and Benchmark Database - SRD 101
Data provided by National Institute of Standards and Technology
The NIST Computational Chemistry Comparison and Benchmark Database is a collection of experimental and ab initio thermochemical properties for a selected set of gas-phase molecules. The goals are to provide a benchmark set of experimental data for the evaluation of ab initio computational methods and allow the comparison between different ab initio computational methods for the prediction of gas-phase thermochemical properties. The data files linked to this record are a subset of the experimental data present in the CCCBDB.
Tags: ab initio,atomization enthalpy,basis functions,benchmark data,benchmarks,bond angle,bond length,cccbdb,chemistry,computational chemistry,dipole moment,electron affinity,hindered rotor,homo lumo gap,ideal gas,integrated heat capacity,isomerization enthalpies,molecular geometry,molecular polarizability,molecular vibrations,physics,point group,quantum chemistry,thermochemical data,thermochemistry,vibration frequencies,vibrational frequencies,vibrational frequency,vibrational zero point energy,zero-point energies,
Modified: 2024-02-22
Views: 0
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
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 Reference Fluid Thermodynamic and Transport Properties Database (REFPROP) Version 9 - SRD 23
Data provided by National Institute of Standards and Technology
**NOTICE: THIS VERSION OF REFPROP (9.1) has been superseded by Version 10: https://doi.org/10.18434/T4/1502528 ** NIST Standard Reference Data 23 contains revised data in a Windows version of the database, including 105 pure fluids and allowing mixtures of up to 20 components. The fluids include the environmentally acceptable HFCs, traditional HFCs and CFCs and 'natural' refrigerants like ammonia. Version9.1 REFPROP 9.1 has replaced the NIST 12 and 14 databases.
Tags: AGA-8,Benedict Webb Rubin,CFCs,Excels,FORTRAN,GERG 2004,GERG 2008,Gibbs,Gruneisen,HCFCs,HFCs,Joule-Thomson,Lennard Jones,MBWR,Pitzer,Second cross virial coefficient,acentric factors,adiabatics,air,air conditioning,air conductivities,air densities,air viscosities,alternative refrigerants,azeotropes,binaries,binary mixtures,biodiesels,biofuels,boiling points,boilings,butenes,calorific values,chemical engineering,chemical potentials,chemicals,chemistry,chlorofluorocarbons,compressed natural gases,conductivity functions,cooling equipment,critical flow factors,criticals,cryogen,cryogenics,energies,equations of state,excess values,extended corresponding states,fatty acid methyl esters,fluids,fluorinated,freons,fugacity coefficients,fundamentals,gas and oil,gas phases,gaseous,gases,graphical interfaces,greenhouse gases,gross heating values,heats,heavy waters,hydrocarbons,hydrochlorofluorocarbons,hydrofluorocarbons,hydrogen fuel cells,interaction parameters,liquid equilibria,liquified natural gases,mechanical engineering,mixtures,modelings,molar masses,natural gases,net heating values,normal hydrogens,nuclear magnetic resonance,orthohydrogens,ozone depletions,parahydrogens,phase boundaries,phase diagrams,phase equilibria,physical,physics,pseudo pure fluids,pure fluids,reference states,refrigerants,refrigerations,saturated,siloxanes,software,sound speeds,specific heat inputs,states,substances,supercritical CO2,thermal,thermo chemistry,thermo physical,thermochemical data,thermodynamic data,thermodynamic properties,thermodynamics,thermophysical data,thermophysical properties,thermophysics,thermos,transport equations,transport properties,transport property data,triples,vapor,vapor compression cycles,water densities,water properties,water vapor pressures,
Modified: 2024-02-22
Views: 0
