NIST Library software
NIST14 consists of new and enhanced versions of:
- NIST/EPA/NIH Electron Ionization (EI) Mass Spectral (MS) Database,
- NIST non-spectral data (also sold separately),
- NIST Tandem MS Database (also sold separately),
- NIST GC Methods and Retention Index Database (also sold separately),
- NIST Mass Spectral Search (MS Search) Program,
- MS Interpreter, and
- Automated Mass Spectral Deconvolution and Identification System (AMDIS).
NIST14 contains major enhancements over NIST11:
- The NIST/EPA/NIH Library of Electron Ionization Mass Spectra contains 276,259 EI mass spectra of 242,466 different compounds, an increase of nearly 30,000 new compounds compared to NIST11. Special effort was devoted to adding metabolites (both plant and human), drugs, and compounds of industrial and environmental importance. New spectra include biologically active peptides, including all di-peptides and tryptic tri-peptides, and lipids. There are thousands of improvements in chemical names, structures, and replicate spectra, with special attention to improving the naming of derivatives.
- The NIST Tandem MS (MS/MS) Library has increased to 234,284 spectra, nearly 2.5 times the number in NIST11 and nearly twice the number in the 2012 update, with spectra for more than 45,000 ions. The MS/MS Library has spectra for 9,344 compounds, an increase of 60% compared to NIST11 and 30% compared to the 2012 update. There has been an increased focus on adding all possible precursor ions, which increased the number of precursor ions by a factor of three relative to the 2012 update. All new spectra were acquired at high accuracy and resolving power, over a range of energies, and in both collision cells (beam type) and ion traps (up to MS4) in both positive- and negative-ion mode, when appropriate. A large proportion of the new compounds are metabolites from both plants and humans, drugs, lipids, sugars, peptides, pesticides, surfactants and glycans, (the last with structures shown in standard 'cartoon' format). Advanced noise removal processes have improved the quality of a number of spectra added to earlier versions.
- The GC Methods and Retention Index Library now has 82,868 compounds, an increase of more than 12,000 from NIST11, and 56,216 compounds in the main library have RI data. This brings the number of measured retention indices to 387,463.
- The NIST MS Search Program has a number of major new features. Several new features are described here; for a fuller listing read What's New in MS Search Program. RI values are displayed in the hit list and RI can be used in library searching (with a Match Factor penalty). User libraries, including older user libraries, can be indexed to use saved RI values. Derivative structures optionally can be displayed as the precursor compound with the derivative name (e.g., TMS). Additional information has been added to compound names in the Tandem MS Library for precursor ion, instrument, and energy. Search score for the Tandem MS Library has been improved for spectra with few peaks. The IUPAC International Chemical Identifier (InChI) chemical identifier has been added to each compound with a hyperlink to the NIH (Pubchem) entry. There are significant enhancements to the spectrum editor and the spectrum-import function that facilitate the development of user libraries.
NIST MS/MS Database
As described above, the NIST Tandem MS (MS/MS) Library is greatly improved in NIST14 and the search program has new support for MS/MS search. The NIST Tandem MS (MS/MS) Library has increased to 234,329 spectra, nearly 2.5 times the number in NIST11 and nearly twice the number in the 2012 update, withe spectra for more than 45,000 ions. The MS/MS Library has spectra for 9,345 compounds, an increase of 60% compared to NIST11 and 30% compared to the 2012 update.
NIST GC Methods and Retention Index Database
NIST has released the Method / Retention Index Database (which is included in NIST/EPA/NIH MS Library) as a separately available product. The Retention Index Database package is a comprehensive collection of gas-phase retention index data together with a standalone search program. The search program accesses all RI information contained in the 2014 version of the NIST/EPA/NIH 2014 Mass Spectral Library). In addition, for many compounds in the database an Estimated Kovats Retention Index (RI) together with a confidence interval is displayed based on the structure associated with the spectrum.
This product retrieves RI values with their corresponding GC methods by molecular weight, formula, name, CAS registry number, and, most importantly, chemical structures that can be submitted from various structure-drawing programs. Look up can be constrained to elements present, numbers of each element present, and name strings for the main database name and synonyms present for many of the compounds contained in this unique Database. This program also estimates RI values for each compound based on structure using NIST developed and published algorithms.
Search results can be limited to column type (packed or capillary), stationary phase type (polar, non-polar), temperature program type (isothermal or ramped), and data type (Kovats or Lee index). Each GC method has details about the column length, diameter, and stationary phase loading along with the full literature citation.