Data in Library
| 11% Increase in Coverage | 27,627 Replicate Spectra | | 163,198 Compounds with EI Spectra | 18,592 Compounds with Replicate Spectra | | 163,195 Chemical Structures | 111 Average Peaks/Spectrum | | 190,825 EI Spectra | 98 Median Peaks/Spectrum | | 5,191 MS/MS Spectra | 1,920 Ions (1,628 Cations and 292 Anions) | | 25,728 Compounds with Retention Indices | 120,786 Experimental Values with References; Structure-based RI Estimates |
Evaluation and Quality Control
| Each spectrum critically examined by experienced mass spectrometrists. | | Each chemical structure examined for correctness and consistency, using both human and computer methods. | | Spectra of all stereoisomers intercompared. | | Chemical names examined by experts and IUPAC names provided. | | Thousands of replacements of the best spectrum of a compound with a higher quality spectrum. | | Verified CAS registry numbers. |
This library is available with Version 2.0d of the full-featured NIST MS Search Program for Windows, which also includes integrated tools for:
| GC/MS deconvolution (new version 2.6) | | MS Interpretation (new version 2.0; thermodynamics-based interpretation of fragmentation) | | Chemical Substructure Analysis |
AMDIS
An Automated MS Deconvolution and Identification System (AMDIS)
This program extracts the spectrum of each component in a mixture analyzed by GC/MS and identifies target compounds. With the support of the Defense Special Weapons Agency (DOD), it was developed at the National Institute of Standards and Technology (NIST) for the critical task of verifying a major international treaty, the Chemical Weapons Convention. After two years of development and extensive testing it has been made available to the general analytical chemistry community.
The Automatic Mass Spectral Deconvolution and Identification System allows you to automatically find any of a set of target compounds in a gas chromatography / mass spectral (GC/MS) data file. The program first deconvolutes the GC/MS data file to find all of the separate components. Each of these components is then compared against a library of target compounds. The match factor between the target spectrum and the deconvoluted component spectrum is then reported if it is above a user set value. AMDIS uses a library of mass spectra with or without retention indices to identify compounds in the data file. The program can be configured to build a retention index calibration file, to use the retention index data along with the mass spectral data or to work without reference to the retention index data. In addition, AMDIS can also be used to build a user defined library, either from GC/MS data files, or from the data in the NIST Mass Spectral Database. The program will optionally track the results of routine performance mixture runs (such as the Grob test mixture). Data is retained from previous runs so that changes in the performance of the system can be monitored. AMDIS also provides compound class identification, a batch processing capability and a convenient link to the NIST Mass Spectral Database.
Find any of a set of target compounds in a gas chromatography / mass spectral (GC/MS) data file. The program first deconvolutes the GC/MS data file to find all of the separate components. Each of these components is then compared against a library of target compounds. The match factor between the target spectrum and the deconvoluted component spectrum is then reported if it is above a user set value. AMDIS uses a library of mass spectra with or without retention indices to identify compounds in the data file. The program can be configured to build a retention index calibration file, to use the retention index data along with the mass spectral data or to work without reference to the retention index data. In addition, AMDIS can also be used to build a user defined library, either from GC/MS data files, or from the data in the NIST Mass Spectral Database. The program will optionally track the results of routine performance mixture runs (such as the Grob test mixture). Data is retained from previous runs so that changes in the performance of the system can be monitored. AMDIS also provides compound class identification, a batch processing capability and a convenient link to the NIST Mass Spectral Database.
System Requirements:
PC with Microsoft®, Windows®98, Windows®Me, Windows NT® 4.0, Windows® 2000, or Windows® XP; hard disk with 320 MB of available space required.
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