데이터셋 상세
미국
NIST/NIJ DART-MS Data Interpretation Tool
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.
데이터 정보
연관 데이터
NIST DART-MS Forensics Database (is-CID)
공공데이터포털
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). For users on Windows operating systems, the .SDF format library can be converted to NIST MS Search format using Lib2NIST and then explored using NIST MS Search v2.4 for general mass spectral analysis. These software tools can be downloaded at https://chemdata.nist.gov. The database is now (09-28-2021) also provided in R data format (.RDS) for use with the R programming language. This database, also commonly referred to as a library, is one in a series of high-quality mass spectral libraries/databases produced by NIST (see NIST SRD 1a, https://dx.doi.org/10.18434/T4H594).
NIST DART-MS Forensics Database (is-CID)
공공데이터포털
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). For users on Windows operating systems, the .SDF format library can be converted to NIST MS Search format using Lib2NIST and then explored using NIST MS Search v2.4 for general mass spectral analysis. These software tools can be downloaded at https://chemdata.nist.gov. The database is now (09-28-2021) also provided in R data format (.RDS) for use with the R programming language.This database, also commonly referred to as a library, is one in a series of high-quality mass spectral libraries/databases produced by NIST (see NIST SRD 1a, https://dx.doi.org/10.18434/T4H594).
NIST DART-MS Forensics Database (is-CID)
공공데이터포털
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). For users on Windows operating systems, the .SDF format library can be converted to NIST MS Search format using Lib2NIST and then explored using NIST MS Search v2.4 for general mass spectral analysis. These software tools can be downloaded at https://chemdata.nist.gov. The database is now (09-28-2021) also provided in R data format (.RDS) for use with the R programming language.This database, also commonly referred to as a library, is one in a series of high-quality mass spectral libraries/databases produced by NIST (see NIST SRD 1a, https://dx.doi.org/10.18434/T4H594).
Supplemental Data and Source Code for Min-Max Test Research
공공데이터포털
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.
Supplemental Data and Source Code for Min-Max Test Research
공공데이터포털
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.
Supplemental Data and Source Code for ILSA Research
공공데이터포털
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. https://pubs.acs.org/doi/10.1021/jasms.2c00090The primary function, "asm_ILSA.R" in the "source/Functions" directory, receives as input up to three is-CID query mass spectra, a pure compound reference is-CID mass spectral library, and a set of search parameters. To help a user organize their input to the asm_ILSA.R function, we have provided in the root directory "asm_ILSA_CLA.R"--a prototype command line application. A user can use this prototype application as a guide for using the ILSA in their own research, adjusting input files, search libraries and search parameters. At present, search libraries must be formatted as .RDS files as produced by NIST. Query spectra can be in several standard formats for is-CID mass spectra: ".txt", ".csv", ".jsp".
Supplemental Data and Source Code for ILSA Research
공공데이터포털
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. https://pubs.acs.org/doi/10.1021/jasms.2c00090The primary function, "asm_ILSA.R" in the "source/Functions" directory, receives as input up to three is-CID query mass spectra, a pure compound reference is-CID mass spectral library, and a set of search parameters. To help a user organize their input to the asm_ILSA.R function, we have provided in the root directory "asm_ILSA_CLA.R"--a prototype command line application. A user can use this prototype application as a guide for using the ILSA in their own research, adjusting input files, search libraries and search parameters. At present, search libraries must be formatted as .RDS files as produced by NIST. Query spectra can be in several standard formats for is-CID mass spectra: ".txt", ".csv", ".jsp".
Templates for the Implementation of Rapid GC-MS for Seized Drug and Ignitable Liquid Analyses
공공데이터포털
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.
Data to Support the Development of Rapid GC-MS Methods for Seized Drug Analysis
공공데이터포털
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").
Data to Support the Development of Rapid GC-MS Methods for Seized Drug Analysis
공공데이터포털
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").
목록