NIST Search of EI and MS/MS Databases at Eastman Chemical Company

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Eastman has had a vision for using databases to identify compounds using mass spectral data for the last 35 years.  The approach involves partnerships with many different organizations.  A recent workshop presentation shows the importance of such an approach at Eastman Chemical Company:

Value at Eastman

We currently use internal (NIST) and external searches (ChemSpider, CAS Registry) of databases.

The NIST search software offers a very cost effective means of sharing our EI and CID databases within the Eastman Worldwide Corporate Network.  Copies of the software and libraries can be purchased from a variety of suppliers:

Link to Suppliers

Here is a diagram that outlines its basic attributes:

We use the NIST search with a variety of data processing programs including Xcalibur, WSearch, AMDIS, MassLynx, Agilent MassHunter, and Agilent MSD and with a variety of structural drawing packages.  Here is a link for detailed information on utilizing the NIST search with these other programs:

Using NIST with Other Programs

Automatic Updating of Database Nightly and System Manager Information:

We add new EI and MS/MS spectra with structures to the database daily.  The data base can be searched by mass spectrum, name, MF, MW, structure, etc.   The process employs DOS batch files, some various utilities from NIST, and a Windows scheduler program.  The following document gives details of the process for our automatic nightly update and a general overview of the responsibilities of the system manager:

process_document

Here is a zip files with some of the necessary utility programs:

zip_file_with_executables

Interfacing to Manufacturers’ Data Processing and Drawing Programs:

As I mentioned above, the program can be easily interfaced to an instrument manufacturer’s data system.  I have included below a simple descripition that I wrote and a more detailed one from David Sparkman, a NIST consultant.

simple_instructions

detailed_instructions

User Manuals for Using NIST Search and AMDIS:

NIST has manuals for both AMDIS and the NIST Search.  In addition, I wrote a manual for using the NIST search software for our Eastman users:

Eastman_nist_user_manual

NIST_user_manual

AMDIS_user_manual

NIST Libraries, Tools, Service Site

NIST has a lot of information on their site about their libraries, tools, and services.

Link to Site

For example, a novel digitizer is described for converting graphic mass spectra into digitized spectra for addition to a user library:

Digitizer Tool

New Additions and More Information about NIST Search and AMDIS:

Separation Science

SIS_website

Overview and History of NIST Library:

Steve Stein summarized the strengths and pitfalls of library searching

Stein Paper

Here is an interesting link to the history of library by Steve Heller:

Heller_NIST_history

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