The data, source code and scripts included in this dataset are used to generate the results presented in the manuscript "The min-max test: an objective method for discriminating mass spectra" by Moorthy and Sisco. The manuscript explores a new method for objectively discriminating electron ionization mass spectra, a task that is commonplace when compounds are closely eluting in gas chromatography mass spectrometry. The C++ source codes and R analysis scripts can be extended for other application areas.

This dataset contains raw datafiles that support the development of rapid gas chromatography mass spectrometry (GC-MS) methods for seized drug analysis. Files are provided in the native ".D" format collected from an Agilent GC-MS system. Files can be opened using Agilent proprietary software or freely available software such as AMDIS (which can be downloaded at chemdata.nist.gov). Included here is data of seized drug mixtures and adjudicated case samples that were analyzed as part of the method development process for rapid GC-MS. Information about the naming of datafiles and the contents of each mixture and case sample can be found in the associated Excel sheet ("File Names and Comments.xlsx").

This dataset contains raw datafiles that support the development of rapid gas chromatography mass spectrometry (GC-MS) methods for seized drug analysis. Files are provided in the native ".D" format collected from an Agilent GC-MS system. Files can be opened using Agilent proprietary software or freely available software such as AMDIS (which can be downloaded at chemdata.nist.gov). Included here is data of seized drug mixtures and adjudicated case samples that were analyzed as part of the method development process for rapid GC-MS. Information about the naming of datafiles and the contents of each mixture and case sample can be found in the associated Excel sheet ("File Names and Comments.xlsx").

Direct Analysis in Real Time Mass Spectrometry (DART-MS) is an analytical chemistry technology that is being increasingly employed in forensic applications. This form of mass spectrometry rapidly yields rich structural information about an analyte with minimal sample preparation. The challenge with DART-MS data, much like other data generated with high throughput technologies, lies in the data interpretation. This is especially true when the analyzed samples are multi-component mixtures like seized drug evidence. The NIST/NIJ DART-MS Data Interpretation Tool (DIT) is a freely available and open-source software tool developed to support the interpretation of in-source collision induced dissociation (is-CID) DART-MS data. The NIST/NIJ DART-MS DIT can be used to view reference mass spectra from DART-MS spectral libraries, search query DART-MS mass spectra of mixtures against reference libraries, using the Inverted Library Search Algorithm, and generate printable reports from search results. Several of the features, including the formatting of generated reports, were iteratively designed with input from local, state, and federal forensic practitioners, ensuring that the program is intuitive and usable for the expected users.

Twelve supplementary files from the manuscript "Improving predictions of compound amenability for liquid chromatography-mass spectrometry to enhance non-targeted analysis".

Liquid-chromatography-mass spectrometry (LC-MS) raw data sets from various instruments delivered in their native instrument format. 31 files in all. 7.5 GB data.

This dataset contains templates to assist with the implementation and validation of rapid gas chromatography-mass spectrometry (GC-MS) technology for the analyses of seized drugs (probe tip injection) and ignitable liquids (liquid and solid phase microextraction (SPME) injection). The validation package includes plans and workbooks for each application, both of which can be modified to fit the methods and approaches currently utilized in the laboratory. A standard operating procedure (SOP) for the rapid GC-MS system is also included in the validation package. Certain commercial equipment, instruments, or materials are identified in this dataset in order to specify the experimental procedure adequately. Such identification is not intended to imply recommendation or endorsement by the National Institute of Standards and Technology, nor is it intended to imply that the materials or equipment identified are necessarily the best available for the purpose.

This dataset contains information regarding the development of targeted GC-MS methods for forensic seized drug analysis. Included in this dataset are method parameter files, mass spectra, mass spectral databases, and retention time / retention index data.

This data set contains the instrument files (.pssession) as well as the extracted voltammogram data as (.xlsx) for voltammetric analysis of lead, diphenylamine, ferrocyanide, naltrexone, and acetaminophen collected during the generation of calibration curves and serial dilutions. Ferrocyanide data was collected via cyclic voltammetry between -300 mV and +700 mV with a scan rate of 100 mV/s and a potential sweep of 2 mV. Lead and diphenylamine data was collected via square-wave anodic stripping voltammetry with a deposition potential of -950 mV for 120 s and then swept from -1000 mV to + 1200 mV with a potential step of 5 mV, amplitude of 25 mV, and frequency of 11 Hz. Naltrexone data was collected via square-wave voltammetry between -1000 mV and +1200 mV with a potential step of 15 mV, amplitude of 100 mV, and a frequency of 100 Hz. Acetaminophen data was collected via square-wave voltammetry for the anodic direction between -600 mV and +1000 mV and the cathodic direction from +1000 mV to -600 mV both with a potential step of 4 mV, amplitude of 250 mV, and a frequency of 75 Hz.

This data set contains the instrument files (.pssession) as well as the extracted voltammogram data as (.xlsx) for voltammetric analysis of lead, diphenylamine, ferrocyanide, naltrexone, and acetaminophen collected during the generation of calibration curves and serial dilutions. Ferrocyanide data was collected via cyclic voltammetry between -300 mV and +700 mV with a scan rate of 100 mV/s and a potential sweep of 2 mV. Lead and diphenylamine data was collected via square-wave anodic stripping voltammetry with a deposition potential of -950 mV for 120 s and then swept from -1000 mV to + 1200 mV with a potential step of 5 mV, amplitude of 25 mV, and frequency of 11 Hz. Naltrexone data was collected via square-wave voltammetry between -1000 mV and +1200 mV with a potential step of 15 mV, amplitude of 100 mV, and a frequency of 100 Hz. Acetaminophen data was collected via square-wave voltammetry for the anodic direction between -600 mV and +1000 mV and the cathodic direction from +1000 mV to -600 mV both with a potential step of 4 mV, amplitude of 250 mV, and a frequency of 75 Hz.