This data publication contains the raw, extracted, and derived (e.g., peak areas) mass spectrometry data for illicit drug and mixture samples. These samples were analyzed by wipe-based collection or solvent-extraction, thermal desorption, and a transportable high-resolution time-of-flight mass spectrometer. Data were collected with both an in-line dielectric barrier discharge ionization source and an acetone-dopoant assisted vacuum ultraviolet (VUV) photoionization source.

Data and input files for publication "Bloch-state optimal basis sets: An efficient approach for electronic structure interpolation"

Supporting information for the NIST Internal Report entitled: Per- and Polyfluoroalkyl Substances - Non-Targeted Analysis Interlaboratory Study Final Report. The files include four comma-separated value (CSV) text files, three of the CSV text files contain summary tables of all per and polyfluoroalkyl substances (PFAS) detected in the three test samples from the interlaboratory report (sample_a_table.csv, sample_b_table.csv, sample_c_table.csv) including the individual laboratory reported identities and their associated identification confidence levels.

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.

This repository contains two types of datasets: 4D-STEM data collected from a thermal annealing series of P3MEEMT films. 4D-STEM data:Dose series: Collected from P3MEEMT film annealed at 115 C. Each HDF5 file was generated from the raw data using the fpdpy software package to reshape and embed metadata. No other preprocessing was performed. Annealing series: Collected from P3MEEMT films annealed at 75 C, 115 C, 145 C, and 175 C. Each temperature contains two sets of 4D-STEM data collected at low and high magnification.

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.

Python scripts and Python+Qt graphical user interface for calculating Feldman-Cousins confidence intervals for low-count Poisson processes in the presence of a known background and for Gaussian processes with a physical lower limit of 0.

Workflow: The data that falls into this category are gathered from a measurement program and are published in the archival literature.

Source code associated with the Inverted Library Search Algorithm (ILSA) for identifying mixture components using is-CID mass spectra. This source code is frozen to accompany the manuscript titled "Updates to the Inverted Library Search Algorithm for mixture analysis" by Moorthy et. al.