The NIST Mass Spectral Library is the world's most widely used and trusted resource for identifying mass spectra. The NIST 23 EI Library has 394K spectra for 347,100 compounds and over 492K literature and experimentally determined GC Methods and Retention Indexes for 153K compounds. NIST now records the RI values of all measured spectra, including the GC/MS Method with the spectrum when it is added to the user library. NIST 23 includes the standalone Mass Spectral Search Program, v.3.0, and the powerful AMDIS mass spectral deconvolution software.
In addition, the Full NIST 23 Mass Spectral Library also includes the Tandem (MS/MS) Library with 51,501 compounds and 2.4 million spectra. A standalone version of the Tandem Library can also be purchased that includes Lib2NIST and the MoNA MSMS Library of 143K spectra in the NIST MS Search Format ready for use with the Hybrid Search. This is an exclusive from Diablo Analytical.
The Mass Spectral Search Program, v.3.0, interfaces to several different mass spectrometer manufacturer's data analysis software and is compatible with third party mass spectral libraries such as Designer Drugs 2018 and the Robert Adams Flavor and Fragrance libraries.
NIST 23 Released
The National Institute of Standards and Technology (NIST) released NIST 23 on Monday, June 5, 2023. If you already own a copy of an earlier version of the full NIST Library, you can upgrade to NIST 23, or you can purchase a new license of the full NIST 23 Library.
- NIST 23 Details from the NIST Mass Spectrometry Data Center: https://www.nist.gov/programs-projects/nist23-updates-nist-tandem-and-electron-ionization-spectral-libraries
- Article written by Dr. David Sparkman on NIST23 in Separation Science: https://blog.sepscience.com/massspectrometry/nist-23
Purchase NIST 23:
Important Information About NIST 23:
- The NIST 23 Mass Spectral Libraries (EI and Tandem) can not be converted to SDF or MSP text file formats using the Lib2NIST program. The ability to do this with previous versions of the NIST Library was accidental, and has been disabled in NIST 23.
NIST 23 includes the following:
Main EI MS Library: 394K Spectra for 347,100 chemical compounds.
Tandem (MS/MS) Library – 51,501 compounds (60% more than NIST 20).
Tandem (MS/MS) Library – 2.4 million spectra.
Exclusive: Diablo’s version of the NIST 23 Tandem Library includes Lib2NIST and the MassBank of North America (MoNA) LC/MSMS library of 143,000 spectra in the NIST Tandem format indexed for the NIST Hybrid Search; all for no additional charge.
GC Method/Retention Index Library: This library includes 492K RI values and GC Methods for 153K compounds - > 40K increase. Also Includes the NIST RI Search Program, which is optimized for retention-index searches.
The NIST Method/RI Search Program is included for FREE with the purchase of either the Full NIST 20 Mass Spectral Library or the Standalone RI library.
NIST MS-Search 3.0: The standalone NIST Mass Spectral Search Program.
AMDIS: The Automated Mass Spectral Identification and Deconvolution System.
Mass Spec Interpreter: A tool that allows an associated structure and spectrum to be evaluated with respect to fragmentation. Can me used with molecular or adduct ions (like MH+) with integer or accurate mass.
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 spectra replaced with higher quality measurements.
Verified CAS registry numbers.
Available Configurations of the NIST Mass Spectral Library
The NIST Mass Spectral Library is available in four packages:
- Full version of the NIST Library for Mass Spectrometry (NIST 23), which contains all available libraries, namely the EI Libraries (mainlib and replib), The MS/MS Library, and the GC Methods/Retention Time Library. Optional macros are available for seamless integration of the NIST Library with Agilent ChemStation and MassHunter. Can optionally be purchased with the EI Library in the Agilent ChemStation/MassHunter ".L" format.
- Upgrade version of the NIST Library for Mass Spectrometry (NIST 23), which is the full version available at a significantly reduced price to anyone who provides evidence of prior ownership of NBS 98, NIST 02, NIST 05, NIST 08, NIST 11, NIST 14, NIST 17, or NIST 20. As in the case of the full license, optional macros are available for seamless integration of the NIST Library with Agilent ChemStation and MassHunter. Can optionally be purchased with the EI Library in the Agilent ChemStation/MassHunter ".L" format.
- NIST GC Methods/Retention Index Library is available separately, with expanded constraints to help narrow retention time search. With the results from the NIST Mass Spectral Library and the Retention Index Database, you can identify and confirm compound identity in one step.
- NIST MS/MS Library, available separately, is comprised of two databases. One has spectra for compounds over a wide range of collision energies, ranging from slight to complete dissociation of the precursor ion. The other has spectra of commercial peptides. Recently the NIST MS/MS library has been added to Thermo’s data system software for all tandem mass spectrometers.
Get the Most Out of Your NIST Mass Spectral Library
Have you wondered whether you are getting the best results from your NIST searches? Are there other ways to confirm the identity of your unknown compound? Wouldn’t it be nice to be able to read a spectrum? What is this hybrid search, anyway?
The answers to these questions and more are available through Mass-SpecTraining.com. Available either in a classroom setting, or Live-on-the-web, or self-paced, there is a format that will fit your location, schedule, and learning goals.
The Mass Spectral Interpretation Course is conducted by O. David Sparkman who is currently an Adjunct Professor of Chemistry at the University of the Pacific in Stockton, California; Contractor to the National Institute of Standards and Technology Mass Spectrometry Data Center; President of ChemUserWorld.com; and a former American Chemical Society Instructor (1978–2006) and American Society for Mass Spectrometry Member-at-large for Education (2004–2006).
MS Master Class Webinar Series: Effective Use of Mass Spectral Databases
Training for Effective Use of NIST Software for Searching Commercial and User Databases and Unknown Identification.
A FREE 5-part course with YouTube videos, handouts, and other resources by James Little, a retired Research Fellow from Eastman Chemical Co. where he identified unknowns by LC-MS and GC-MS for >40 years.
NIST 23 and MS Search 3.0 EI Master Class:
NIST 23 and MS Search 3.0 Tandem Master Class:
- NIST Mass Spectrometry Data Center: http://chemdata.nist.gov/
- Mass Spectrum Interpreter: This is a utility developed and used in the NIST Mass Spectrometry Data Center to assist in the evaluation of mass spectra. It finds possible structural origins of peaks in a mass spectrum and provides formula and isotopic processing utilities. It can operate in conjunction with the NIST MS Search Program or standalone.
- NIST 17 Demo Library (includes free copies of MS Interpreter, MS Search, v.2.3, and AMDIS)
- NIST 17 Reference Manual (PDF format)
Other Mass Spectral Libraries
- Essential Oil Components by GCMS – Version 4 by Robert Adams Important: The NIST 23 EI Library includes the spectra from Version 4 of the Adam's Library.
- MassBank of North America (MoNA) LC/MSMS Library of 143,000 spectra. Exclusive: Diablo’s version of the NIST 20 Tandem Library includes Lib2NIST and the MassBank of North America (MoNA) LC/MSMS library of 143,000 spectra in the NIST Tandem format indexed for the NIST Hybrid Search; all for no additional charge.
NIST 23 and MS Search are NOT compatible with Windows 3.x, 95, 98, Me, NT 3.x, Windows NT 4.0, Windows 2000, and Windows XP before SP3.
NIST 23 and MS Search are fully compatible with Windows XP SP3, Vista, Windows 7 (XP, Vista, and Windows 7 in both 32- and 64-bit editions), Windows 8, Windows 10, and Windows 11*
* Issues with the custom scaling level feature of Windows 10/11 may have been observed. It is best to turn the custom scaling level feature in Windows 10/11 off.
Use of any NIST Mass Spectral Database is limited to a single computer by a single user at any one time. There is no restriction as to multiple copies in the same or multiple formats on the same single user computer or to backup copies which are for management purposes and not for use on any other computer. In the event of an upgrade from a previous version of any Database, that previous version of the Database may not be installed on another computer and used in the same time period as the upgrade. The previous version may continue to be used on the same single-user computer on which the upgrade is installed.
Diablo Analytical is an authorized distributor of the NIST Mass Spectral Library. You can purchase the Full version of NIST 23, or the Full version that includes the NIST 23 EI Library in the Agilent format (NIST23.L) for the Agilent Technologies MSD ChemStation and MassHunter data systems.
Note: The Full NIST 23 library installation (EI + MS/MS + RI) is 4.7 GB in size. We recommend only downloading the specific libraries you need to use (EI: 825 MB, RI: 151 MB, MS/MS: 3.88 GB).
Upgrades: You can upgrade from an earlier version of the NIST Library to NIST 23 for a discounted price.
Important: in order to receive the upgrade pricing, NIST requires documentation of ownership of a previous version of the NIST Mass Spectral library. You will need to provide this documentation before we will ship an upgrade order or provide a download link. This documentation can take the form of any of the following:
- The original purchase documentation.
- A photo of the original DVD.
- A screen capture of the “About” screen of the NIST MS Search program.
- A screen-capture showing the folder contents of your current version of the NIST Mass Spectral Library.
NIST 23 Full Mass Spectral Library
The Full NIST 20 Library includes NIST/EPA/NIH EI and Tandem Libraries, GC Method/RI Database, and Associated Software including the NIST GC Method/RI Database Search Program at NO ADDTIONAL Charge. You can also purchase the Full NIST 20 library with additional EI data in the Agilent Technologies ".L" format for MSD ChemStation and MassHunter.
NIST 23 Standalone Mass Spectral Libraries
If you don't need all of the features included in the Full NIST 23 Library, you can also purchase the following standalone libraries. However, please note that these libraries are also included in the Full NIST 23 Library.
Exclusive: Diablo’s version of the NIST 23 Tandem Library includes Lib2NIST and a download link for the MassBank of North America (MoNA) LC/MSMS library of 143,000 spectra in the NIST Tandem format indexed for the NIST Hybrid Search; all for no additional charge.