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Development of a Tool to Determine the Variability of Consensus Mass Spectra Supporting Data
Data provided by National Institute of Standards and Technology
Supporting datasets and algorithms (R-based) for the manuscript entitled "Development of a Tool to Determine the Variability of Consensus Mass Spectra", including an R Markdown script to reproduce the manuscript's figures.
Tags: mass spectrometry,uncertainty analysis,per- and polyfluoroalkyl substances,PFAS,reference mass spectrum,
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 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
Dataset from HDX-MS Studies of IgG1 Glycoforms and Their Interactions with the Fc(gamma)RIa (CD64) Receptor
Data provided by National Institute of Standards and Technology
This database gives hydrogen-deuterium exchange mass spectrometry (HDX-MS) data from measurements of three purified IgG1 glycoform samples, predominantly G0F, G2F, and SAF, in isolation and in complexation with the high-affinity receptor, Fc(gamma)RIa (CD64). The IgG1 antibody used in this study, aIL8hFc, is a murine-human chimeric IgG1, which inhibits IL-8 binding to human neutrophils.
Tags: antibody-receptor interaction,chromatography,HDX-MS,hydrogen-deuterium exchange,glycosylation,mass spectrometry,monoclonal antibody,precision,peptide,protein,proteolysis,proteomics,receptor.,
Modified: 2024-02-22
Views: 0
NIST Atomic Spectra Database - SRD 78
Data provided by National Institute of Standards and Technology
This database provides access and search capability for NIST critically evaluated data on atomic energy levels, wavelengths, and transition probabilities that are reasonably up-to-date. The Atomic Spectroscopy Data Center has carried out these critical compilations. The Data Center is located in the Physical Measurement Laboratory at the National Institute of Standards and Technology (NIST).
Tags: cesium,chlorine,chromium,cobalt,columbium,copernicium,copper,curium,darmstadtium,database,deuterium,doubly-charged,dubnium,dysprosium,einsteinium,element,energy levels,erbium,europium,fermium,flerovium,fluorine,francium,gadolinium,gallium,germanium,gold,ground states,hafnium,hassium,helium,holmium,hydrogen,indium,iodine,ionization potentials,ionization-energies,ionization-limits,ionized-atoms,iridium,iron,mendelevium,mercury,molybdenum,multiply-charged,neodymium,neon,neptunium,neutral,nickel,niobium,nitrogen,nobelium,osmium,oxygen,palladium,phosphorus,platinum,plutonium,polonium,potassium,praseodymium,promethium,protactinium,quadruply-charged,radium,rhenium,rhodium,roentgenium,rubidium,ruthenium,rutherfordium,samarium,scandium,seaborgium,selenium,silicium,silicon,silver,singly-charged,sodium,spectra,spectral lines,spectroscopy,spectrum,strontium,sulfur,sulphur,tantalum,technetium,tellurium,terbium,thallium,thorium,thulium,tin,titanium,transition probabilities,triply-charged,tritium,tungsten,ununbium,ununhexium,ununoctium,ununpentium,ununquadium,ununseptium,ununtrium,unununium,uranium,vanadium,wavelengths,xenon,ytterbium,yttrium,zinc,zirconium,krypton,kurchatovium,lawrencium,lanthanum,lead,lithium,livermorium,lutetium,magnesium,manganese,meitnerium,Atomic,Atomic Spectroscopy,Radon,actinium,aluminium,aluminum,americium,antimony,argon,arsenic,astatine,atom,atomic physics,atomic property,atomic-ions,barium,berkelium,beryllium,bismuth,bohrium,boron,bromine,cadmium,calcium,californium,carbon,cerium,
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
NIST Handbook of Basic Atomic Spectroscopic Data - SRD 108
Data provided by National Institute of Standards and Technology
This handbook provides a selection of the most important and frequently used atomic spectroscopic data in an easily accessible format. The compilation includes energy levels, ionization energies, wavelengths, line intensities, transition probabilities, and spectrum assignments for the neutral and singly-ionized atoms of all elements hydrogen through einsteinium (Z = 1-99), given in separate tables for each element. It includes approximately 12,000 spectral lines of all elements. Bibliographic references are provided for all data.
Tags: actinium,aluminum,americium,antimony,argon,arsenic,astatine,atom,atomic data,Atomic Ions,atomic physics,atomic property,Atomic Spectroscopy,Atomic Weights,barium,berkelium,beryllium,bismuth,bohrium,boron,bromine,cadmium,calcium,californium,carbon,cerium,cesium,chlorine,chromium,cobalt,copper,curium,dysprosium,einsteinium,element,Elemental Data,erbium,europium,fluorine,francium,gadolinium,gallium,germanium,gold,hafnium,helium,holmium,hydrogen,indium,iodine,Ionized Atoms,iridium,iron,Isotopic Composition,krypton,lanthanum,lead,lithium,lutetium,magnesium,manganese,mercury,molybdenum,neodymium,neon,neptunium,Neutral Atoms,nickel,niobium,nitrogen,osmium,oxygen,palladium,phosphorus,platinum,plutonium,polonium,potassium,praseodymium,promethium,protactinium,radium,Radon,rhenium,rhodium,rubidium,ruthenium,samarium,scandium,selenium,silicon,silver,Singly Charged,Singly Ionized,sodium,spectrum,strontium,sulfur,tantalum,technetium,tellurium,terbium,thallium,thorium,thulium,tin,titanium,tungsten,vanadium,xenon,ytterbium,yttrium,zinc,zirconium,atomic energy levels,atomic spectra,atomic spectral lines,ionization energy,ionization potential,wavelengths,
Modified: 2024-02-22
Views: 0
NIST Atomic Spectral Line Broadening Bibliographic Database
Data provided by National Institute of Standards and Technology
This interactive database, maintained by the NIST Atomic Spectroscopy Data Center, contains more than 6000 references, dating from 1889 through current year and is updated regularly in intervals between one and four weeks. These references pertain to publications that include numerical data, general information, comments, and reviews on atomic line broadening and shifts.
Tags: actinium,aluminium,aluminum,americium,antimony,argon,arsenic,astatine,atom,atomic data,Atomic Ions,atomic physics,atomic property,Atomic Spectroscopy,barium,berkelium,beryllium,Bibliographic database,Bibliography,bismuth,bohrium,boron,bromine,cadmium,calcium,californium,carbon,cerium,cesium,chlorine,chromium,cobalt,columbium,copernicium,copper,curium,darmstadtium,deuterium,Doubly Charged,Doubly Ionized,dubnium,dysprosium,einsteinium,elements,erbium,europium,fermium,flerovium,fluorine,francium,gadolinium,gallium,germanium,gold,hafnium,hassium,helium,holmium,hydrogen,indium,iodine,Ionized Atoms,iridium,iron,krypton,kurchatovium,lanthanum,lawrencium,lead,Line broadening,Literature,lithium,livermorium,lutetium,magnesium,manganese,meitnerium,mendelevium,mercury,molybdenum,Multiply Charged,Natural broadening,neodymium,neon,neptunium,Neutral Atoms,nickel,niobium,nitrogen,nobelium,osmium,oxygen,palladium,phosphorus,Plasma diagnostics,platinum,plutonium,polonium,potassium,praseodymium,Pressure shift,promethium,protactinium,Quadruply Charged,Quadruply Ionized,radium,Radon,Resonance broadening,rhenium,rhodium,roentgenium,rubidium,ruthenium,rutherfordium,samarium,scandium,seaborgium,Searchable,selenium,silicium,silicon,silver,Singly Charged,Singly Ionized,sodium,Spectral line profile,Spectral line shape,Spectral line shift,Spectral line width,spectrum,Stark broadening,Stark shift,strontium,sulfur,sulphur,tantalum,technetium,tellurium,terbium,thallium,thorium,thulium,tin,titanium,Triply Charged,Triply Ionized,tritium,tungsten,uranium,vanadium,xenon,ytterbium,yttrium,Zeeman broadening,zinc,zirconium,van der Waals broadening,
Modified: 2024-02-22
Views: 0
NIST Atomic Transition Probability Bibliographic Database
Data provided by National Institute of Standards and Technology
This interactive database, maintained by the NIST Atomic Spectroscopy Data Center, contains more than 8000 references, dating from 1914 through current year and is updated regularly in intervals between one and four weeks. These references pertain to publications that include numerical data, comments, and reviews on atomic transition probabilities, oscillator strengths, line strengths, and radiative lifetimes.
Tags: actinium,aluminium,aluminum,americium,antimony,argon,arsenic,astatine,atom,atomic data,Atomic Ions,atomic physics,atomic property,Atomic Spectroscopy,barium,berkelium,beryllium,Bibliographic database,Bibliography,bismuth,bohrium,boron,bromine,cadmium,calcium,californium,carbon,cerium,cesium,chlorine,chromium,cobalt,columbium,copernicium,copper,curium,darmstadtium,deuterium,Doubly Charged,Doubly Ionized,dubnium,dysprosium,einsteinium,element,erbium,europium,fermium,flerovium,fluorine,francium,gadolinium,gallium,germanium,gold,hafnium,hassium,helium,holmium,hydrogen,indium,iodine,Ionized Atoms,iridium,iron,krypton,kurchatovium,lanthanum,lawrencium,lead,Literature,lithium,livermorium,lutetium,magnesium,manganese,meitnerium,mendelevium,mercury,molybdenum,Multiply Charged,neodymium,neon,neptunium,Neutral Atoms,nickel,niobium,nitrogen,nobelium,osmium,oxygen,palladium,phosphorus,platinum,plutonium,polonium,potassium,praseodymium,promethium,protactinium,Quadruply Charged,Quadruply Ionized,Radiative Lifetime,Radiative Rate,radium,Radon,rhenium,rhodium,roentgenium,rubidium,ruthenium,rutherfordium,samarium,scandium,seaborgium,Searchable,selenium,silicium,silicon,silver,Singly Charged,Singly Ionized,sodium,spectrum,strontium,sulfur,sulphur,tantalum,technetium,tellurium,terbium,thallium,thorium,thulium,tin,titanium,Transition Probability,Triply Charged,Triply Ionized,tritium,tungsten,ununbium,ununhexium,ununoctium,ununpentium,ununquadium,ununseptium,ununtrium,unununium,uranium,vanadium,xenon,ytterbium,yttrium,zinc,zirconium,
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
