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multicomplex: C++ and Python code for multicomplex arithmetic
Data provided by National Institute of Standards and Technology
The library multicomplex is an implementation of multicomplex algebra in C++ to allow for higher-order derivatives of numerical functions. Many (though not all) mathematical functions are implemented, allowing for calculation of derivatives (straight and mixed) to approximately numerical precision, which is difficult or impossible to achieve in conventional double precision
Tags: mathematics,multicomplex,derivatives,C++,python,
Modified: 2024-02-22
Views: 0
MAM Consortium Interlaboratory Study Raw Data
Data provided by National Institute of Standards and Technology
These LC-MS and LC-MS/MS raw data were collected for purposes of an interlaboratory study evaluating the multi-attribute method (MAM). Tryptic digests of native NISTmAb (the "Reference" and the "Unknown" samples), degraded NISTmAb (the "pH Stress" sample) and NISTmAb spiked with 15 heavy-labeled synthetic peptides (the "Spike" sample) were sent to each participating laboratory. One injection of each digest was acquired in MS-only mode, while a second injection was acquired in MS/MS mode.
Tags: attribute analytics,interlaboratory study,multi-attribute method,MAM Consortium,mass spectrometry,new peak detection,NPD,purity testing,round robin,targeted analytics,NISTmAb,
Modified: 2024-02-22
Views: 0
Optimal Bayesian Experimental Design
Data provided by National Institute of Standards and Technology
Python module "optbayesexpt" uses optimal Bayesian experimental design methods to control measurement settings in order to efficiently determine model parameters. Given a parametric model - analogous to a fitting function - Bayesian inference uses each measurement "data point" to refine model parameters. Using this information, the software suggests measurement settings that are likely to efficiently reduce uncertainties. A TCP socket interface allows the software to be used from experimental control software written in other programming languages.
Tags: GitHub pages template,experimental design,Bayesian,optbayesexpt,python,measurement,
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
SEDCORR: An Algorithm for Correcting Systematic Energy Deficits in the Atom Probe Mass Spectra
Data provided by National Institute of Standards and Technology
SEDCORR is an open-source Python module designed to correct for the systematic energy deficits in atom probe mass spectra of electrically insulating samples. The assumption of the algorithm is that the mass spectrum for a dataset is conserved throughout the dataset and that any changes to the peak positions arise from an unknown slowly-fluctuating accelerating voltage. For computational speed, the unknown accelerating voltage is determined using a template matching FFT-based cross correlation method.
Tags: atom probe microscopy,insulator,mass spectra,energy deficit correction,python,FFT,
Modified: 2024-02-22
Views: 0
pySCATMECH: A Python interface to the SCATMECH C++ library of polarized light scattering codes
Data provided by National Institute of Standards and Technology
SCATMECH is a library of object-oriented C++ computer codes originally developed for disseminating models for polarized light scattering from surfaces and aerosols and for diffraction from gratings. The pySCATMECH package has been developed as an interface to the SCATMECH library, simplifying use of the codes and allowing for more rapid development of software for these applications.
Tags: aerosol,bidirectional reflectance,BRDF,diffuse,gratings,Mie scattering,modeling,Mueller matrix,polarization,python,roughness,scatter,surface,
Modified: 2024-02-22
Views: 0
Optimal Bayesian Experimental Design Version 1.0.1
Data provided by National Institute of Standards and Technology
Python module 'optbayesexpt' uses optimal Bayesian experimental design methods to control measurement settings in order to efficiently determine model parameters. Given an parametric model - analogous to a fitting function - Bayesian inference uses each measurement 'data point' to refine model parameters. Using this information, the software suggests measurement settings that are likely to efficiently reduce uncertainties. A TCP socket interface allows the software to be used from experimental control software written in other programming languages.
Tags: GitHub pages template,experimental design,Bayesian,optbayesexpt,python,measurement,
Modified: 2024-02-22
Views: 0
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
SRM 3104a Barium (Ba) Standard Solution Lot No. 140909
Data provided by National Institute of Standards and Technology
This Standard Reference Material (SRM) is intended for use as a primary calibration standard for the quantitative determination of barium. A unit of SRM 3104a consists of five 10 mL sealed borosilicate glass ampoules of an acidified aqueous solution prepared gravimetrically to contain a known mass fraction of barium. The solution contains nitric acid at a volume fraction of approximately 1 %, which is equivalent to a concentration (molarity) of approximately 0.16 mol/L. This data is public in the Certificate of Analysis for this material.
Tags: barium,pure materials,cations,metals,single element solutions,spectrometry,Advanced Materials,
Modified: 2024-02-22
Views: 0
SRM 3110 Cerium (Ce) Standard Solution Lot No. 160830
Data provided by National Institute of Standards and Technology
This Standard Reference Material (SRM) is intended for use as a primary calibration standard for the quantitative determination of cerium. A unit of SRM 3110 consists of five 10 mL sealed borosilicate glass ampoules of an acidified aqueous solution prepared gravimetrically to contain a known mass fraction of cerium. The solution contains nitric acid at a mass fraction of approximately 16 %. This data is public in the Certificate of Analysis for this material.
Tags: cerium,pure materials,cations,metals,single element solutions,spectrometry,Advanced Materials,
Modified: 2024-02-22
Views: 0