Tag Archives: NIST

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 NistMassSpecLibrary.com 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 NISTMassSpecLibrary.com today.

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.

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.