NIST 11 Provides Significant Enhancements
NIST 11 contains several major enhancements over NIST08 and other versions of the NIST package, including:
More EI spectra: 243,893 EI mass spectra of 212,961 different pure chemical compounds - an increase of 10 percent over NIST08. This includes 23,433 new spectra of metabolites, drugs of abuse, derivatives of common compounds and many more, all measured specifically for this library. Other major enhancements have been made to the prior version including many replacements with higher quality spectra, a thorough review of chemical names and merging of the previous salts library into the main library.
Improved functionality in the Mass Spectral Search Program.Since its introduction as a Windows version (v.2.0), MS Search has evolved into a power tool for not only the matching of spectra of unknown compounds against spectra for that compound in the EI and MS/MS Databases, but also the identification of unknowns encountered in toxicology, forensic, quality control, flavor and fragrances, environmental and many other fields through their mass spectra, regardless of the type of ionization or the analyzer used to determine the abundances of ions sorted according to their m/z values.
Increased reliability for GC/MS identification due to the use of both GC (Retention Index) and MS (spectral matching) identification approaches. In addition, new capability for gas phase retention index data and estimates has increased significantly. The GC Method/Retention Index Database now contains 349,103 GC Methods with RI values for 71,169 compounds, a 62% increase in the number of compounds in NIST08. The number of compounds with GC Methods/RI Database in the EI MS Database, (mainlib) is 38,639, an increase of 76%. The RI Database portion of NIST11 is available in a standalone distribution with enhanced search capabilities for NIST RI Index for GC.
More MS/MS spectra: The NIST Database of MS/MS spectra has undergone an even greater enhancement. The new collection more than doubles the number of compounds represented. Further, most spectra have been acquired on both ion trap and qtof/triple quad instruments, thereby increasing the number of spectra by over a factor of six compared to the 2008 version. Spectra for the latter instrument classes have been acquired over a wide range to energies to ensure matching regardless of instrument collision settings. Also, when available, high mass accuracy spectra are stored. New spectra include metabolites, peptides (biologically active peptides and all di-peptides and tryptic tri-peptides), contaminants, lipids and more. The near-final version contains 9,934 ion trap spectra for 9,138 different ions of 4,649 compounds, and 91,557 collision cell spectra (qtof and tandem quad) for 6,939 different ions of 3,774 compounds.
The improvements in NIST 11 and the increased number and quality of EI spectra in the Database make it an essential tool for the lab. Not only is access to new spectra an important reason to upgrade, but the enhancements to MS Search make searches faster and more in‑depth. For example, you can now perform keyword searches to identify a spectrum that was identified at a certain date and recover that spectrum by searching for that date can be a major asset to the lab. And, when you search on a chemical formula, now the parentheses in the formula are completely resolved so that a complex formula such as CH3(CH2)3C(C(CH3)3)3 has been converted to the much simpler C17H36.