The main goal of `pyproject2conda` is to provide a means to keep all basicdependency information, for both `pip` based and `conda` based environments, in`pyproject.toml`. I often use a mix of pip and conda when developing packages,and in my everyday workflow. Some packages just aren't available on both. The application provides a simple comment based syntax to add information to dependencies when creating `environment.yaml`. This package is actively used by the author, but is still very much a work inprogress.

A table of known interferences for per- and polyfluoroalkyl substances using mass spectrometry.

Data here contain and describe an open-source structured query language (SQLite) portable database containing high resolution mass spectrometry data (MS1 and MS2) for per- and polyfluorinated alykl substances (PFAS) and associated metadata regarding their measurement techniques, quality assurance metrics, and the samples from which they were produced. These data are stored in a format adhering to the Database Infrastructure for Mass Spectrometry (DIMSpec) project. That project produces and uses databases like this one, providing a complete toolkit for non-targeted analysis.

Sim-PROCESD is a discrete event simulation package written in Python that is designed to model the behavior of discrete manufacturing systems. Specifically, it focuses on asynchronous production lines. It also provides functionality for modeling the degradation and maintenance of machines in these systems. Sim-PROCESD provides class definitions for manufacturing devices/components that can be configured by the user to model various real-world manufacturing systems.

This dataset represents the results of calculations of atomic absorption spectra for the case of two-color EIT. We compare computation methods, specifically Gaussian sampling, to find that one sampling method converges to smooth transmittance curves in less time than the other. We also include some example scripts which generate and plot the figure data.

This dataset contains the data for the figures in the paper "EIT spectra of Rydberg atoms dressed with dual tone radio-frequency fields", submitted to Physical Review A. This dataset can be used to recreate the experimental and theory plots from the CSV files. The data show EIT spectra of Rydberg atoms driven with dual-tone RF fields (experimental), and Floquet spectra of numerical models that are used to model these EIT spectra (theory/numerical).

This data publication contains the mass spectrometry chemical characterization of microplastic and nanoplastic chemical analysis. The data from this study includes mass spectra of pure, mixed, and weathered microplastics and nanoplastics at high and low fragmentation, extracted ion chronograms, Kendrick mass defect plots, code, and the derived and processed data. The data analysis code (MATLAB 2022a*) used for unsupervised learning of cluster and compositional relationships is also included.

The purpose of this software and data is to enable reproduction and facilitate extension of the computational results associated with the following referenceDeJaco, R. F.; Majikes, J. M.; Liddle, J. A.; Kearsley, A. J. Binding, Brightness, or Noise? Extracting Temperature-dependent Properties of Dye Bound to DNA. Biophysical Journal, 2023, https://doi.org/10.1016/j.bpj.2023.03.002.The software and data can also be found at https://github.com/usnistgov/dye_dna_plates.

Image Processing in Python for 3D image stacks, or imppy3d, is a softwarerepository comprising mostly Python scripts that simplify post-processing and3D shape characterization of grayscale image stacks, otherwise known asvolume-based images, 3D images, or voxel models. imppy3d was originally createdfor post-processing image stacks generated from X-ray computed tomographymeasurements. However, imppy3d also contains a functions to aid inpost-processing general 2D/3D images.Python was chosen for this library because of it is a productive, easy-to-uselanguage.

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.