Tag Archives: NIST Mass Spec Library

Why the NIST 14 Mass Spectral Library is a Must

When it comes to identifying unknown chemical compounds, there is no greater mass spectral library available to scientists and researchers than the one developed by NIST (National Institute of Standards and Technology).

While NIST 14 comes with its own array of uses (more about that to follow), keep in mind that an upgrade for NIST 17 will be available later this year. So, if you’re not already working with NIST 14, learn more about its diverse uses and untouchable standards—decide for yourself if NIST 14 (and all the upgrades that are headed down the pike later this summer!) are worth it for you.

The NIST Level of Scrutiny

The NIST Mass Spectral Library isn’t only a peer-reviewed database, it’s a compilation of time-saving tools including the full-featured NIST MS Search Program and other spectral analysis utilities, like the NIST Automated MS Deconvolution and Identification System (AMDIS) and MS Interpreter.

The NIST mass spectral database has been building globally since the 1970s. The spectra, essentially the “fingerprints” of molecules, are submitted by many different sources around the world. The NIST Mass Spectrometry Data Center generates and confirms spectra, while others are contributed by renowned mass spectrometry groups. Spectra have been contributed by groups like the Environmental Protection Agency and the National Institutes of Health. The result is a massive library of clean spectra, ready for analysis.

The mass spec professionals at NIST heavily scrutinize and identify the spectra to ensure that they’re accurately representing compounds. NIST is the technological leader in spectra identity confirmation and proudly boasts that there are no known incorrect spectra.

Sure, there are other databases out there that have more spectra. The trouble is, you can’t be certain that the compounds are exactly the ones you’re looking for. Many other databases extract compounds from untested sources or accept compounds submitted by people who’ve built their own library, which wouldn’t be problematic if the spectra were checked as thoroughly as they are in the NIST database.

With NIST Libraries, if any errors are found, the database is updated. It can be said that many of the legacy spectra in the NIST 2014 Mass Spectral Library have had over 16 years of scrutiny. All new spectra are carefully evaluated for accuracy and high quality.

What You Get with NIST 14

Whether you’re working to identify environmental toxins or drugs or other substances for forensic purposes, NIST 14 has versatile search tools. NIST 14 is made up of five libraries and accompanying search software which allows users to identify compounds with the following:

  • Electronic Ionization (EI) spectra, two libraries of main and replicate spectra derived from traditional gas chromatography/mass spectrometry (GC/MS) methods;
  • Tandem mass (MS/MS) spectra, two libraries, one with general spectra and another of commercially available peptides, and
  • Gas chromatography (GC) method/retention index data, which provide powerful secondary confirmation of the identity of molecules.

The Cost of Choosing Quantity Over Quality

When you consider the cost and consequences of misidentifying a compound, investing in the highest quality and most versatile mass spectral library is a no-brainer.

The value of having confirmed and accurate data for your compounds is in some ways, priceless. Look at the cost of having incorrectly identified compounds:

  • In terms of quality control, it could cost hundreds or even thousands of dollars trying to correct the aftermath of using a misidentified compound
  • Wrong identification of a compound could lead to expensive lawsuits, even if particular adverse effects don’t result
  • If an incorrect compound makes its way into a food or pharmaceutical product, there could be hazardous health effects

Given the tried and tested functionality of the NIST tools and database, why risk purchasing a library that’s not been through the same level of vetting? Reap the benefits of a library built by the same organization whose programs are relied upon by most of the technology we use every day.

As the NIST upgrade approaches, we’ll be looking at some of the advantages you might expect. We’ll even walk you through which version of the NIST Mass Spectral Library could be right for you. Stay tuned!