Tag Archives: NIST Mass Spectral Library

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it comes to the various tools in your lab toolkit, it’s important to determine whether you’re working with seriously outdated equipment or classic instruments that will stand the test of time.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.

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. NISTMassSpecLibrary.com 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 NISTMassSpecLibrary.com.

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 NISTMassSpecLibrary.com.

Evolution of the NIST Library

nist-library-historyThe tools that scientists need to do their jobs are constantly evolving, and the NIST library is no exception. The most widely used mass spectral reference library is frequently updated with new information that makes it easier than ever for scientists to efficiently and accurately complete their research. Here are some reasons why you should consider upgrading or purchasing the latest NIST library.

More spectra than ever

Today’s NIST library, NIST 14, is much more robust than previous versions. Since the NIST 02 version, the library has expanded to now contain 276,248 El spectra, including 242,466 unique spectra. The library also includes an MS/MS Library that contains 234,284 spectra – 51,216 ion trap spectra for 42,126 different ions of 8,171 compounds, and 183,068 collision cell spectra (qtof and tandem quad) for 14,835 different ions of 7,692 compounds.

An improved retention index

The size of the retention index in NIST 14 has also increased considerably. The original version of the library actually didn’t have retention index data. When the index finally was added, it contained 121,112 index values for 25,893 compounds. Now, however, the library’s retention index contains 387,463 index values for 82,868 compounds, a significant improvement.

Search and AMDIS software enhancements

Since the 02 version, the library has also improved its search and AMDIS software. The NIST MS Search software has been updated for identifying compounds from mass spectra and for browsing the mass spectral library.

The library also includes MS interpretation programs to analyze mass spectra on the basis of chemical structure, molecular formulas, isotopic patterns, and more. In addition, updates have been made to AMDIS software used for deconvoluting gas/liquid chromatograms.

Other updates

Other updated components of the NIST library include the following:

  • Electron ionization mass spectral library – 276,259 spectra of 242,477 unique compounds
  • Gas chromatography data library – 385,872 retention index values for 82,337 compounds
  • Documentation – A 50-page printed and electronic manual on setup and basic usage

With each update the library has improved, making it possible to more accurately identify compounds. Many of the updates actually come from NIST library users. If a lab tests a compound and finds a new spectrum, it can notify the National Institute of Standards and Technology, which will then examine the data and determine if it needs to update the library.

The latest features

The latest version, NIST 14, comes with additional tools and enhanced features, including the ability to search for exact mass—critical for research involving high-resolution mass spectrometry—and more powerful retention index tools, which are essential for determining the identity of unknowns when secondary confirmation is required.

The upgrade also comes with new definitions of derivatives used for finding replicate spectra, and a new MS/MS search for small molecules, including more robust scoring for spectra acquired on imperfectly tuned instruments.

Having the latest data to accurately identify compounds is vital for anyone working in mass spectrometry. NIST 14 gives scientists the most up-to-date spectra, providing them with confidence that they have data they can trust. This not only makes their job easier, it also helps to protect against inaccuracies and potential legal issues.

To order or upgrade your NIST Mass Spectral Library

NISTMassSpecLibrary.com is the best place to get the NIST Mass Spectral Library at an affordable cost. We also provide customer support for any questions or issues you may have. Contact us for more information and to order or upgrade your NIST Mass Spectral Library.

Why Get Your NIST Mass Spectral Library from Us?

nist-mass-spectral-library-why-buyWhen shopping for critical research tools, or anything for that matter, it makes no sense to pay more than you have to. This is especially true when it comes to interpreting mass spectra results. There’s only one current NIST Mass Spectral Library (NIST 14), but many outlets where you can purchase the database and software.

Here are four solid reasons why our NIST 14 is your best choice.

No Bricks and Mortar

One of the advantages of Internet stores is that they exist solely online. When it comes to overhead, that represents a significant savings, both for us and for you. No building maintenance (which includes everything from repainting exteriors to paying a security company to monitor the property), no janitorial service fees, no water and sewer bills, no store furniture to purchase … the list goes on and on. By minimizing our cost of operations, we’re able to offer our clients a better value.

No Inventory

Another source of significant savings is that we hold no inventory. We only burn a copy of the NIST Mass Spectral Library when you order it.

It’s much more efficient for us to burn and test each copy “on demand” rather than ship out production to an anonymous DVD press for burning alongside, say, “Jane Smith’s” newest yoga class. And because we have no inventory, we don’t have to buy shelves, fancy displays, or warehouse storage space, resulting in lower costs for our customers.

No Shipping Costs

We don’t charge you for shipping NIST 14. We cover the cost because we’ve learned that U.S. Postal Service priority shipping works extremely well, without the high fees of some more courier-focused companies. Our savings is your savings.

No Sacrifice of Customer Service

Of course, there are some companies out there selling the NIST Mass Spectral Library for less money than we do, but there’s a reason for that: They cut corners with their customer service. This is where we stand head and shoulders above our competitors.

Instead of investing in facilities or inventory, we’ve chosen to invest in human intelligence. We offer a technical support department with high levels of academic experience who are available—and even eager—to answer your questions. They helped develop the NIST Mass Spectral Library and know it inside and out. We’ve retained this level of expertise in order to be absolutely certain we can answer any technical or installation questions you may have.

We are confident you will get the best value possible when you purchase the NIST Mass Spectral Library from us. Whether you need the complete NIST 14 or an upgrade from the NIST 11 or earlier versions, order yours today. For more information, contact us at 888-327-4295 or visit www.NISTMassSpecLibrary.com.