Deciding Where to Purchase Your NIST Library Upgrade

If your lab uses a mass spectrometer, you’ve probably heard this news flash: NIST (the National Institute of Standards and Technology) is scheduled to release the latest edition of their mass spectral library June 6th.  We’ve outlined many of the benefits of the new release, which will contain over 30,000 additional spectra and almost 25,000 more compounds than can be found in the 2014 NIST library.

We know you have a choice when it comes to where you decide to purchase your NIST library upgrade or affiliated databases. So, we’ve taken a few extra steps that other vendors haven’t when it comes to savings, flexibility and customer service. We’re proud of these offerings and we’re willing to bet you’ll see the value in them as well.

Superior Customer Service

We have an incredible support team which consists of experienced researchers who have worked with the NIST library and are eager to help your lab perform at the highest level. David Sparkman is our guru when it comes to helping customers with installation and operation. We could rave about him all day, but you can read for yourself about his long list of qualifications.

Our Virtual Environment Passes Savings Along to Customers

We operate virtually, and therefore get to skip the costs associated with a traditional brick-and-mortar store. Those expenses add up; leases, utilities, sales professionals—and not incurring them in the first place means we aren’t passing them along to you.

Software Available by Download

When you purchase NIST from us, we give you the added benefit of being able to download the software. You can have it downloaded onto your device and can be using it in your lab within 24 hours. What’s better than instant gratification?

Flexible and Affordable Delivery Options

We offer worldwide shipping to our customers. You get to skip the disappointment of making it 80% of the way through the ordering process only to find that we won’t deliver to your lab in the Netherlands, or Fiji, or Illinois for that matter. Anyone who orders the NIST Mass Spectral Library from us can obtain it via download or hard copy—regardless of location.

If you’re ordering within the United States, we don’t charge you a dime for delivery. We’ve come to trust the U.S. Postal Service priority shipping and are doing without the expensive rates associated with other courier services.

Announcing the NIST Library Flash Drive

Each new edition of the NIST library upgrade makes it more robust, more efficient, and thus a more critical tool in your mass spec arsenal. Tools are more effective when you can take them with you, right? This is why we are one of the first—and perhaps the only—distributor that is offering a NIST library flash drive.

Imagine the convenience of being able to reference a specific molecular characteristic during your conversation with coworkers, or using the new hybrid search feature to identify a compound without having to retreat to another location with notes. Tablets and small laptops have become commonplace in labs because of their portability and since many don’t include disk drives, the flash drive is a great option.

Of course, making the NIST library upgrade so easily portable does not mean it can be freely shared. Each copy of the NIST library, regardless of media, requires its own license. You may find it most efficient to purchase one 2017 NIST library for each device, so that no one is waiting in line to access the database.

We’re Proud to Be your 2017 NIST library Upgrade Source  

We know how important accurate, complete, and timely results are in every lab, which is why we provide the very best in customer service and pricing options as well as the freedom and flexibility to attach your NIST library upgrade to your portable device.

To place an order for your NIST library upgrade or first-time purchase, or if you have any questions about which option is best for you, please contact us today at 1-888-327-4295.

Identify any Spectrum with Our NIST Library Upgrade

Sherlock Holmes had his magnifying glass—but he also had a mental “library” of items with which he could compare what he saw. If not, he wouldn’t have solved many crimes.

Today, research lab technicians (who are sometimes real crime stoppers!) use mass specs to help solve scientific puzzles. Since there’s no way to hold hundreds of thousands of compound spectra in your head—this is where the NIST library upgrade becomes invaluable.

When identifying an unknown spectrum, experienced lab techs might be able to get a read on the basic type of compound—but narrowing it down requires more. This is the value of the NIST library upgrade: It provides multiple factors for accessing an extensive library of known spectra—including almost 25,000 new compounds.

The NIST Mass Spectral Library provides not just one, but three different factors to identify unknowns.

The Match Factor

The Match Factor is a numeric value between 1 and 999 that results from a comparison of the sample spectrum and the library spectrum that is the “Hit.” This value takes into account a comparison of the peaks (m/z values and their relative intensities) in both spectra. The number is lowered if there are peaks in the sample spectrum that are not in the library spectrum and if there are peaks in the library spectrum that are not in the sample spectrum.

If you search the NIST Library called “mainlib” (only a single spectrum for each compound) and the NIST Library called “replib” (replicate spectra of compounds in the mainlib that are often encountered in various GC/MS analyses, like solvents, pesticide, food additives, toxins, etc.), and get multiple hits for a single compound, then there is a higher probability that you have identified the compound if match factor values are >750. You can also check the CAS Numbers of the listed compounds to verify identity.

The Reverse Match Factor

The Reverse Match Factor is calculated by disregarding any peaks in the sample spectrum that are not in the library spectrum. This is to account for co-elution. If you have done a good job of background subtraction, then the Match Factor and Reverse Match Factor values will be very close.

Probability Factor (Prob)

Use caution when using Prob, which is a very complicated value. It has to do with whether or not the spectrum for that compound has similar spectra in the library. For example, if you search the spectrum Fluometuron (CAS# 2164-17-2) from the NIST mainlib against the NIST 14 mainlib and replib, the Prob value will be 98%.  However, if you search the spectrum of m-Xylene (CAS# 108-38-3), you will get a Prob value of only 62%. This is because the spectrum for m-Xylene is very similar to the spectra of o-xylene, p-xylene, and ethylbenzene: whereas there is no other spectrum in the database that is similar to the spectrum of Fluometuron. The bottom-line is that you have to be very careful with relying on the Prob value.

AMDIS (Automated Mass Spectrometry Deconvolution and Identification System)

Your best results will be achieved if you process data files through the AMDIS utility provided with the NIST Mass Spectral Library. AMDIS has been designed to reconstruct “pure component” spectra from complex RTIC chromatograms even when components are present at trace levels. It is installed when the NIST MS Search and Database are installed. Send the deconvoluted spectrum from AMDIS to the NIST MS Search Program.

AMDIS can also be used to assign Retention Indexes to the sample spectrum which will allow the use of the NIST RI Database.

Other important factors to keep in mind:

Keep in mind that different spectra, of the same compound may appear different in the NIST database due to methods of sample introduction. A huge amount of human effort has gone into the review of the spectra in the NIST DB; however, we still find differences that need to be judged.

Another factor has to do with the fact that the NIST 2017 Mass Spectral Library has EI mass spectra for over 267,000 compounds. The NIST 2017 Retention Index (RI) Database has Retention Index values for over 99,000 compounds. There are only spectra for 72,000 of the compounds in the RI DB that are in the EI DB. There are a lot of compounds that do not have spectra in any database.

Finally, an important aspect of identification of unknowns is whether the spectrum makes sense. You will need to study interpretation of mass spectra to determine this. There are a number of books and courses that can help. Check out the mass spectral interpretation courses at

NIST Library Upgrade Available at 10% Savings

Of course, making sense of the unknown is what made Sherlock Holmes such a success in his field. You can do the same with the appropriate tools, your MS and NIST Library (or Library Upgrade). And if you’re on the fence about when to purchase the NIST library upgrade, now is the time: If you purchase NIST 14 before June 1, 2017, you’ll receive the NIST 17 upgrade for free—a savings of 10%.

To learn more about the NIST library upgrade benefits, visit this post or contact us today at 888-327-4295.

The 2017 NIST Mass Spectral Library is Almost Here—Which Version Do You Need?

Of what use is your mass spectrometer if you don’t have a database to compare and verify results? Determining compounds without reliable comparative spectra is time-consuming work, which is why the first National Institute of Standards and Technology (NIST) library was initially published by the US Department of Commerce over forty years ago. While it only contained 100,000 spectra at the turn of this century, the number of spectra has expanded dramatically over the past five editions, which are published every three years.

Four Options to Choose From

  1. The Complete Version of the NIST Mass Spectral Library

If you’ve been “making do” without a NIST library at all, this is the version you will probably want to purchase. It includes the full spectrum (sorry, we couldn’t resist!) of tools and peer-reviewed databases available. In addition to the spectra themselves, there is a sophisticated search program and various spectral analysis utilities, including the NIST AMDIS (Automated Mass Spectral Deconvolution and Identification System) and an MS Interpreter. Macros to assist your search with Agilent MassHunter and ChemStation are also available. Extensive reference data is also included, making proper attribution a breeze.

And, if your order NIST 14 before June 1st of 2017, you’ll receive the 2017 upgrade for free—that’s a 10% savings!

  1. The 2017 NIST Library Upgrade for Your Existing Mass Spectral Library

If you already own a prior version of the NIST library (1998 or later), you will receive everything listed in item #1 above—a great deal for keeping your NIST library up-to-date. This upgrade will also contain an increase of over 30,000 spectra and nearly 25,000 compounds from the previous release (NIST 14). Here’s a more comprehensive list of updates for you to peruse.

  1. The NIST GC Methods/Retention Index Database

In addition to the complete NIST library upgrade or purchase, there are two components available separately to provide great assistance in your lab. One is the NIST GC Methods/Retention Index Database which includes expanded constraints to help narrow retention time searches. This allows you to correctly identify and confirm compound identity by retention time in a single easy step.

  1. NIST MS/MS Library

Also, available separately are a newer pair of databases constructed specifically to meet the needs of tandem mass spectrometry. The first includes spectra for compounds that cover a wide range of collision energies, all the way from slight to the thorough dissociation of the precursor ion. The second database houses spectra of commercial peptides.

For Agilent ChemStation & MassHunter Users

The Standard version of the NIST Mass Spectral Library, either the full or upgrade versions, allows for seamless searches using the NIST Library in conjunction with all generations of Agilent ChemStation or MassHunter.

The Agilent version of the full or upgrade versions has the NIST Library indexed for ChemStation PBM searches as well as internal MassHunter Search.

Why Choose FarHawk for Your NIST Mass Spectral Library?

We know you have a choice when it comes to deciding where to purchase your NIST library upgrade or affiliated databases. First, we’re not a brick-and-mortar store, so buying from us means you won’t be absorbing hidden costs for leases, utilities, or sales professionals. Instead, we’ve chosen to invest in superior customer service. What’s more, our support team has worked with the NIST library for decades and is eager to help your lab perform at the highest level. Our stellar customer service is available no matter which of the four options you choose.

This is a crucial decision that will affect your lab’s performance. We’re happy to answer any questions you have about which option is best for you. Call us any time at 1-888-327-4295.

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.

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!

Meet the Expert Behind Customer Support of the NIST Mass Spectrometry Library

nist-mass-spectra-library-supportThere’s no question the latest version of the NIST Mass Spectral Library is an invaluable resource. But what happens when Chemistry PhDs, pharmaceutical professionals and mass spectrometrists have a question about the results? Or, if they need to know how the program interfaces to other software? When issues like these arise, that’s when customer support comes in handy!

Expert Advice and Assistance

Meet David Sparkman, the man with the answers when it comes to NIST 14! With more than 100 literature citations for presentations, posters or peer-reviewed papers, Sparkman specializes in solving analytical puzzles of hidden organic structures in complex matrices. In addition to teaching courses in the interpretation of mass-spectral data on the graduate level at University of the Pacific, the adjunct professor of chemistry has written four books on mass spectrometry and gas chromatography mass spectrometry. His entire professional career has involved analytical chemistry in one form or another—from gas chromatography and the interfacing of gas chromatography to infrared spectrophotometer and mass spectrometers to DART (direct analysis in real time) mass spectrometry. In other words, Sparkman is ready, willing and able to share his insights via the NIST library’s customer support.

Errors Stink—but are corrected

Even though the NIST Library database has been thoroughly evaluated, it’s impossible to catch all of the things that can happen—especially when mass spectra of two compounds can be similar. This is one way David can help. If, for example, the initial submitter confuses the spectrum with the structure, there’s a chance it can be incorrectly entered into the database. This happened with two structures associated with the musty odor of cheese. These two compounds were submitted in the NIST database by someone who published a peer reviewed paper in a reputable journal in 1995. The paper stated Spectrum A belonged with Structure A and Spectrum B belonged with Structure B.  But recently, a database user challenged these findings because he knew someone else had published the spectra of those two compounds. It appeared the original author had confused spectra A and B (that Spectrum A belonged with Structure B and Spectrum B belonged with Structure A) and to prove this, the new user synthesized one of the compounds and successfully got a spectrum that proved a switch had been recorded. As a result, the correction will appear in the next issue of the database.

According to Sparkman, examples like this, and the fact that new spectra are being added as mass spectrometry’s use rapidly expands in science and industry, are important reasons to be using the most up-to-date version of the library.

Customer Support and Service

As the retained expert on the NIST library, Sparkman handles all the questions professionals using the NIST library may ask. Having specialized in interpretation of mass spectra; analytical chemistry problem solving; teach mass spectrometry and analytical chemistry, the author/instructor/industry expert can address NIST database issues as well as offering solutions to problems in mass spectrometry.

But, did you know? Users who’ve purchased the NIST library or its updates through receive a more direct, more timely response to any question from David Sparkman! This is what makes our customer support a unique part of what we offer, and at a discounted price. So, get the most up-to-date information with the NIST ’14 Mass Spectral Library, along with priority customer service at a great price—by visiting today.

NIST LIBRARY APPLICATIONS: More of What’s Being Analyzed?

In this post, we continue to follow applications of the NIST Library from a wide variety of situations and studies. So you can stay up-to-date on the activity scientists are reporting, here are some more recent studies using the NIST Mass Spectral Library that we think are interesting.

Food and Flavor Analysis

This study, recently presented in the International Journal of Dairy Technology, looks at the sensory quality of unheated and heated mozzarella-style cheeses with different fat, salt and calcium levels. Compounds were identified using mass spectra comparisons to the (slightly out of date) NIST 2011 Mass Spectral Library.

Read More…

Finding Chemical Indicators of Early Childbirth Labor

A metabolite profile of cervicovaginal fluids from early pregnancy was found not to be predictive of spontaneous preterm birth. The study, published in the International Journal of Molecular Sciences, used an in-house mass spectral library and the (even more out of date) NIST 05 library to identify compounds.

Read More…

Evaluating Oil Shale Extraction

Petroleum research studying the effect of temperature on the characteristics of retorting products obtained by oil shale pyrolysis was recently reported. The study made use of the NIST Library and GC-MS analysis to identify gases released at various temperatures. The results demonstrate that, as the gas production rate increases, char gradually reduces with an increasing temperature and remains unchanged above 850 °C.

Read More

Evaluating the Effects of Anesthetics

Reported in the Journal of Neuroscience Methods, researchers examined a method for continuous, stable perfusion of tissue and single cell preparations with various concentrations of volatile anesthetics. The study used NIST Mass Spectral Library comparisons to identify and confirm analyte peaks.

Read More…

To order or upgrade your NIST Mass Spectral Library

If your NIST Mass Spectral Library isn’t version 14, you’re missing out on the latest MS spectral data. is the best place to get the NIST 14 Mass Spectral Library at an affordable cost, without sacrificing customer support (so any questions or issues you may have will get solved quickly and with minimal headaches). Contact us for more information or to order/upgrade your NIST Mass Spectral Library.

The NIST Mass Spectral Library Is Easier Than Ever to Navigate with Robust New Add-on Software

nist-mass-spectral-library-addonsYou may think chemistry PhDs, pharmaceutical professionals, and researchers who have the latest version of the National Institute of Standards and Technology’s Mass Spectral Library have it all—but that’s not exactly the case.

Although the NIST 14 is the most reliable and comprehensive resource for mass spectrometry research, its performance and capabilities can be enhanced with add-on software. Read on to learn about the extra benefits you can enjoy with the help of Mass Mountaineer, Mass Spec Calculator Pro, AnalyzerPro by SpectralWorks, and TSS Unity Universal Reporting Software.

Mass Mountaineer

Ideal for those who wish to identify unknowns or locate target compounds, Mass Mountaineer integrates directly with the NIST Library to zero in on compound identification, elemental composition determination, mass defect plots, calculation and matching of isotope profiles, and classification by way of chemometrics.

Mass Spec Calculator Pro

If your aim is to draw chemical structures, fragment them on screen via manual or automated routines to predict spectra, and compare predicted fragmentations with observed mass spectra, then Mass Spec Calculator Pro is for you.

AnalyzerPro by SpectralWorks

Boasting an improved deconvolution processing algorithm, new quantitation viewer, and enhanced support for high-resolution accurate mass data, this robust data mining software takes the manual overhead out of the qualitative analysis process, making it an efficient asset in mass spectrometry data analysis.

TSS Unity Universal Reporting Software

Designed for laboratories that perform identification and quantitation with a variety of makes and models of mass spectrometers, TSS Unity Universal Reporting Software pulls chromatographic peaks from the high background usually aligned with LCMS analyses. The instrument-independent universal GCMS and LCMS data reporting and quantitation package can be submitted to the NIST library for identification.

NIST Mass Spectral Library Add-Ons

Once you determine which add-on software is right for your needs, you’ll want to find the right price and offer. is the perfect place to purchase or upgrade to the NIST 14 Mass Spectral Library and add-on software. We pass the savings of our lean virtual operation on to you with discounted prices, and we don’t eliminate product support so we here to help you along the way. Visit us to learn more.

Which NIST14 Mass Spectral Library Option Is Right for You?

nist-mass-spectral-library-choicesAll professionals need tools to perform their jobs and provide the best service possible. A chef must have sharp knives and a signature dish; an electrician requires pliers and a voltage detector; and HPLC/MS lab professionals, and researchers rely on the NIST Mass Spectral Library.

What’s in the NIST Mass Spectral Library?

Developed and supported by the National Institute for Standards and Technology (NIST), the NIST library contains a series of peer-reviewed databases featuring spectra, structures, and exhaustive reference information by a variety of sources, from contributors measuring compounds at NIST to spectra abstracted from the industry literature.

In addition to the full-featured NIST MS Search Program, the library also includes helpful spectral analysis utilities such as the NIST Automated Mass Spectral Deconvolution and Identification System (AMDIS) and MS Interpreter.

Available NIST Packages

There are four NIST Mass Spectral Library packages available. The full version features all of the items listed above, as well as optional macros to enhance integration. For owners of previous versions, an upgrade is available to provide all of the features of the full version. There are also two other options offered separately that give users access to parts of the total library. Obviously, it’s important to know which package is right for you. Here are some considerations:

1) The Full NIST Mass Spectral Library

As mentioned, the full version of the NIST Library for Mass Spectrometry (NIST 14) contains the entire database as well as the NIST MS Search Program and other spectral analysis tools. In addition, optional macros are available for seamless integration of the NIST library with Agilent ChemStation and MassHunter.

2) NIST Library Upgrade

If you already have NBS 98, NIST 02, NIST 05, NIST 08, or NIST 11 and can prove ownership, you may receive the NIST 14 upgrade (which contains everything listed above) at a significantly reduced rate. Once you confirm the full license, optional macros are available for seamless integration of the NIST library with Agilent ChemStation and MassHunter.

3) NIST GC Methods/Retention Index Database

Featuring expanded constraints such as the ability to search within specified retention times, this package can be purchased separately, but when used in combination with the NIST Mass Spectral Library, can help you efficiently identify and confirm compounds in one step.

4) NIST MS/MS Library

Also available separately for purchase, this library comprises two databases, one containing spectra for compounds over a wide range of collision energies, the other featuring spectra of commercial peptides.

The Right NIST Package for You

Whether you opt for the full NIST Mass Spectral Library, the NIST14 upgrade, or one of the optional libraries, your satisfaction is assured. All options come with customer product support and are now available from us at a discounted price. To find out more, visit

What’s Happening at the NIST Mass Spectrometry Data Center?

nist-mass-spectral-library-centerBig things are always happening in Gaithersburg, Maryland, the home of the National Institute of Standards and Technology (NIST) and the NIST Mass Spectrometry Data Center.

This group within the Biomolecular Measurement Division develops evaluated mass spectral libraries to help scientists and lab workers with compound identification. Among the useful tools they provide are mass spectra for GC/MS (by electron ionization) and LC-MS/MS (by tandem mass spectrometry), as well as gas phase retention indices for GC.

The NIST Mass Spectrometry Data Center also arms mass spectrometrists with the necessary software to efficiently navigate its mass spectral libraries.

The NIST Mass Spectral Library and Other Tools

Because mass spectral libraries identify compounds in a more sensitive and robust manner than alternative methods, the databases are freely available for testing and development of new applications.

To stay abreast of industry advances, the Mass Spectrometry Data Center provides updates from NIST and access to mass spectral data products relating to EI and tandem MS libraries (small molecule and peptide), a GC retention index collection, and specialized spectral libraries.

Also available online are freely available data analysis tools such as AMDIS (Automated Mass Spectral Deconvolution and Identification System for GC/MS), the Mass Spectrum Interpreter (for fragmentation analysis), and the Glyco Mass Calculator (for analysis of glycoforms).

Peptide Library

One of the new developments underway takes advantage of previously encountered, identified, and annotated data on peptides. The NIST MS Data Center is developing a peptide mass spectral library to provide a sensitive, reliable, fast, and comprehensive resource for peptide identification.

Many of the spectra are analytical standards from Cayman Chemicals, and have never been available before in a peptide database.

As an extension of the NIST/EPA/NIH Mass Spectral Library, the peptide mass spectrum library can be used for:

  • direct peptide identification
  • validating peptides identified by sequence search programs
  • organizing and identifying recurring, unidentified spectra
  • sensitive, high-reliability detection of internal standards, biomarkers, and target proteins
  • subtracting a component from a mixture spectrum

Unlike the NIST small-molecule electron ionization library, which contains one spectrum per molecular structure, the peptide mass spectrum library reflects several different modes of fragmentation in multiple spectral libraries distinguished by ionization mode.

Different libraries are also assembled for iTRAQ-4 derivatized peptides and for phosphorylated peptides. Note that while separating libraries by animal species will reduce search times, investigators may still include several species in their searches if they prefer.

Obtaining a Mass Spectral Library

Having access to the NIST Mass Spectral Library empowers professionals with knowledge and efficiency. To receive the NIST 14 Mass Spectral Library—including customer product support—at a discounted price, visit