Data corresponding to Figs. 2,3,5,6,11,12,13,14 for Fleurbaey et al J. Quant Spectrosc. Radiat. Transf. vol 270, 107684 (2021). doi.org.10.1016/j.jqsrt.2021.107684

SRM 2969 Electronic files containing certified values and their uncertainties, and the data used to assign those values

Electronic files containing certified values and their uncertainties, and the data used to assign those values.

Here we provide curated analytical chemistry data for eggs collected from 1999 to 2010 on a subset of species and analytes that were measured regularly and reasonably systematically. Included in this publication are 487 samples analyzed for 174 ubiquitous environmental contaminants such as (poly)brominated diphenyl ethers (BDEs), mercury, organochlorine pesticides (OCPs), and polychlorinated biphenyls (PCBs). Data were collated to form a dataset useful in chemometric and related analyses of the marine ecosystem in the north Pacific Ocean.

The NIST scan framework is a framework that greatly simplifies the process of writing and maintaining scans of experimental parameters using the ARTIQ control system and language. The framework adopts the philosophy of convention over configuration where datasets are stored for analysis and plotting in a standard directory structure. The framework provides a number of useful features such as automatic calculation of statistics, fitting, validation of fits, and plotting that do not need to be performed by the user.

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

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.

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.

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.

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.