NIST Class at ASMS '99

Scientific Instrument Service, Inc. was asked by NIST to sponsor a short course on NIST98 and AMDIS at the ASMS '99 conference.  The class was taught by O. David Sparkman and Jane Klassen of NIST.

The class will include a wide range of topics within the NIST software.  It will be designed to demonstrate the full power of the program and increase a user's understanding of the many utilities and functions.

Abstract:

NIST98 includes the NIST MS Search Program, AMDIS (Automated Mass Spectral Deconvolution and Identification System), and the NIST/EPA/NIH Mass Spectral Database containing ~130K electron ionization (EI) spectra of ~108K compounds—all except for about 50 have associated structures.  NIST98 is designed to work with data from many different instrument manufacturers' data systems.  You will learn the proper and most efficient way of interfacing your data system to the NIST MS Search Program and AMDIS.

The NIST MS Search Program allows the search of imported mass spectra.  The efficiency of this User Spectrum search can greatly be enhanced through the use of constraints (e.g., molecular weight range, presence and types of specific m/z value peaks, presence and absence of specific elements, the number of specific elements, inclusion of hits in other databases, etc.).  You will learn how to manipulate these constraints to produce more accurate User Spectrum search results.

In addition to the User Spectrum search, there are eight different ways to query the NIST/EPA/NIH Mass Spectral Database of ~130K spectra.  You will learn how to use each of them and how they can benefit you.  One of the most valued of these search tools is the Any Peak search.  You will see how to compare multiple spectra from the Database to fine common features for spectra of compounds with common structural attributes.  You will learn how to use the tens of thousands of synonyms to retrieve spectra of compounds from their common names.

The NIST MS Search Program has a number of tools to help in the identification of unknown compounds whose spectra are not in the Database (i.e., IsoForm, MS Interpreter, MS interpretation rules, a molecular weight estimator, a Cl/Br estimator, etc.).  You will learn how to apply these tools to your unknowns.

An important aspect of NIST98 is the ability to build and use User libraries.  These can include structures imported from MOL files.  You will learn how to build and edit User libraries and the importance of associating a structure with a spectrum to take full advantage of MS interpreter.

AMDIS is a program that allows you to search complex and/or time-compressed reconstructed total ion current chromatograms for target compounds or to produce cleaned spectra of unknowns for identification through either spectral interpretation or use of the NIST MS Search Program.  You will learn how AMDIS works and how to apply its abilities to your data.  Bring your spectrum or data file for use and discussion in class.

The course will be equally divided between the use of the NIST Search Program and AMDIS.

• An Article on the NIST98 Software
• Main NIST page

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