Tag Archives: NIST library updates

How the NIST Library Upgrade Will Complete Your MS Toolkit

Coming SoonDoes your lab have computers in operation that are a dozen years old? We doubt it. Technology advances too rapidly for computers built in 2005 to function well in a modern lab setting. When it comes to the various tools in your lab toolkit, it’s important to determine whether you’re working with seriously outdated equipment or classic instruments that will stand the test of time.

Mass spectrometry technology is constantly evolving. If you’re working with a NIST library from 2005—or any such library that’s older than 2014, you’re not going to get the full spectrum of service out of your MS and your lab techs.

NIST has Grown by Leaps and Bounds

In 2005, Hitachi shipped the first 500 GB hard drive and the microSD card could hold only 128MB of data—that’s megabytes, not gigabytes. Likewise, the 2005 edition of the NIST library only contained 190,825 spectra and 163,198 compounds. Yes, it was the first edition that included MS/MS spectra and RI compounds, but it only held just over 5,000 such spectra and under 26,000 RI compounds.

The 2014 NIST library included 234,284 MS/MS spectra and 276,248 standard spectra—a leap in numbers that parallels the growth in computer storage capacity during the same dozen years. Similar advances in content size are coming with the 2017 NIST library upgrade, which is due for release this July.

What Features Can You Expect with the NIST Library Updates?

Scientific breakthroughs are constantly creating new compounds. Mass specs are constantly being upgraded and can more accurately assess those new compounds. Upgrading is a logical and efficient way to ensure that you’re using your mass specs to the best possible advantage.

So, without further ado, here are a handful of new features users can expect to see in the 2017 NIST Library updates.

  1. The NIST/EPA/NIH Mass Spectral Library: This release contains 306,622 electron ionization (EI) spectra of 267,376 different chemical compounds – an increase of over 30,000 spectra and nearly 25,000 compounds from the previous release (NIST 14). For this release, special effort has been made to add spectra for human and plant metabolites as well as for illicit ‘designer drugs’, leading to the addition of 1000s of spectra. The evaluation of this library has employed newly-developed search methods, some of which are implemented in the accompanying software and described below.
  2. The NIST Tandem Mass Spectral Library: This library consists of two sub-libraries:
    • Small molecules (nist_msms): Includes 574,826 spectra of 118,082 precursor ions for 13,808 different compounds – a 2/3 increase in numbers of compounds over NIST 14! Spectra of all identifiable precursor ions are included, including fragments, adducts, and isotopic chlorine and bromine peaks. NIST continues to include spectra for both positive and negative charge states, with fragmentation in both ion trap (at multiple msn levels) and in beam-type collision cells (over a range of energies).
    • Biologically relevant peptides (nist_msms2): Includes 77,649 spectra of 1,435 biologically relevant peptides. Also included are 12,595 spectra of 469 dipeptides also in nist_msms.
  3. The Gas Chromatography Retention Index and Methods Library: This contains 404,045 retention indices for 99,400 compounds, including 72,361 of which are in the EI library. This is an increase of 16,582 RI values.
  4. NIST Search Software (nistms.exe): NIST has greatly enhanced the capabilities of our user-interface software. It features a new, powerful search method, the ‘Hybrid Search’, which can find many more matching spectra in both the EI and tandem libraries. Another new search method enables the quick comparison of all spectra of a single compound, in both EI and tandem libraries. Multiple enhancements were made for handling high mass accuracy spectra, including a new version of NIST’s Mass Spectrum Interpreter, and improved filtering of the multitude of ions and instruments encountered in high mass accuracy ESI ionization.

How to Save on Your NIST Library Upgrade

Now is the time to make the investment. Order NIST 2014 at the current price and receive NIST 2017 at no additional charge, a savings of up to 10%, as the price for NIST 2017 goes up on June 1st. Purchase the 2014 NIST library today, we will include free upgrades for all of 2017.

Plus, when you purchase the NIST Library or upgrade from us, you get the peace of mind that comes with knowing you have exceptional customer service and first class tech support included in the price. Give us a call today—we’re happy to answer any questions you have.