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.

SRM 3235 Soy Milk - This Standard Reference Material (SRM) is intended primarily for validation of methods for determining vitamins, elements, proximates, fatty acids, and amino acids in soy milk and similar materials. This SRM can also be used for quality assurance when assigning values to in-house reference materials. The SRM is a soy milk prepared by a commercial manufacturer. A unit of SRM 3235 consists of 10 ampoules, each containing approximately 10 mL of material. This data is public in the Certificate of Analysis for this material.

SRM 3252 Protein Drink Mix - This Standard Reference Material (SRM) is intended primarily for validation of methods for determining proximates, fatty acids, cholesterol, vitamins, elements, and amino acids in protein drink mixes and similar materials. This SRM can also be used for quality assurance when assigning values to in-house reference materials. This data is public in the Certificate of Analysis for this material.

SRM 3290 Dry Cat Food - This Standard Reference Material (SRM) is intended primarily for use in validating methods for determining proximates, fatty acids, vitamins, elements, and amino acids in dry cat food and similar matrices. This SRM can also be used for quality assurance when assigning values to in-house control materials. This SRM is a blend of commercially available dry cat foods. A unit of SRM 3290 consists of five heat-sealed, aluminized pouches, each containing approximately 10 g of material. This data is public in the Certificate of Analysis for this material.

Standard Reference Material 3949 Folate Vitamers in Frozen Human Serum

Standard Reference Material 909c Frozen Human Serum - This Standard Reference Material (SRM) is intended primarily for use in validating analytical methods for the determination of specified constituents in human serum. This SRM can also be used for quality assurance when assigning values to in house control materials. A unit of SRM 909c consists of three vials, each containing 2 mL of frozen human serum. This data is public in the Certificate of Analysis for this material.

SRM 972a Vitamin D Metabolites in Frozen Human Serum - This Standard Reference Material (SRM) is intended for use as an accuracy control in the critical evaluation of methods for determining the amount-of-substance concentration of vitamin D metabolites in human serum. This SRM can also be used as a quality assurance tool for assigning values to in-house control materials for these constituents. This data is public in the Certificate of Analysis for this material.

The spreadsheet file reported herein provides centroid data, descriptive of deuterium uptake, for the Fab Fragment of NISTmAb (PDB: 5K8A) reference material, as measured by the bottom-up hydrogen-deuterium exchange mass spectrometry (HDX-MS) method. The protein sample was incubated in deuterium-rich solutions under uniform pH and salt concentrations between 3.6 degrees C and 25.4 degrees C for seven intervals ranging (0 to 14,400) s plus a control sample that simulates a Fab Fragment immersed for infinite time in D2O.

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 database gives hydrogen-deuterium exchange mass spectrometry (HDX-MS) data from measurements of three purified IgG1 glycoform samples, predominantly G0F, G2F, and SAF, in isolation and in complexation with the high-affinity receptor, Fc(gamma)RIa (CD64). The IgG1 antibody used in this study, aIL8hFc, is a murine-human chimeric IgG1, which inhibits IL-8 binding to human neutrophils.