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.

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).

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.

SRM 1953 Organic Contaminants in Non-Fortified Human Milk - This Standard Reference Material (SRM) is intended for use in evaluating analytical methods for the determination of selected polychlorinated biphenyl (PCB) congeners, chlorinated pesticides, polybrominated diphenyl ether (PBDE) congeners, and elements in human milk and similar matrices. Reference concentration values are provided for polychlorinated dibenzo-p-dioxins (PCDDs) and polychlorinated dibenzofurans (PCDFs), as well as some inorganic constituents.

SRM 3262 St. John's Wort (Hypericum perforatum L.) Aerial Parts - This Standard Reference Material (SRM) is intended primarily for use in validating analytical methods for the determination of chlorogenic acid, flavonoids, naphthodianthrones, and toxic elements in Hypericum perforatum L. and similar materials. This data is public in the Certificate of Analysis for this material.

SRM 3264 St. John's Wort (Hypericum perforatum L.) Methanol Extract - This Standard Reference Material (SRM) is intended primarily for use in validating analytical methods for the determination of chlorogenic acid, flavonoids, naphthodianthrones, and toxic elements in methanol extracts of Hypericum perforatum L. and similar materials. This data is public in the Certificate of Analysis for this material.

SRM 3281 Cranberry (Fruit) - This Standard Reference Material (SRM) is intended primarily for use in validating analytical methods for the determination of organic acids in the fruit of cranberries and similar matrices. This SRM can also be used for quality assurance when assigning values to in-house control materials. This data is public in the Certificate of Analysis for this material.

SRM 3282 Low-Calorie Cranberry Juice Cocktail. This Standard Reference Material (SRM) is intended primarily for use in validating analytical methods for the determination of organic acids and nutrient elements in cranberry juice cocktails and similar matrices. This SRM can also be used for quality assurance when assigning values to in-house control materials. A unit of SRM 3282 consists of five ampoules, each containing approximately 1.2 mL of material. This data is public in the Certificate of Analysis for this material.

SRM 3287 Blueberry (Fruit). This Standard Reference Material (SRM) is intended primarily for use in validating analytical methods for the determination of organic acids and nutrients in blueberries and similar materials. This SRM can also be used for quality assurance when assigning values to in-house control materials. A unit of SRM 3287 consists of five packets, each containing approximately 5 g of freeze-dried, powdered fruit. This data is public in the Certificate of Analysis for this material.