All raw data for the 2008 NIST Mass Spectral Libraries

are available in ASCII SDF-formatted files (see below). 

These are contained in a single zip file, sdf.zip, which 

may be decompressed by any of the widely available

unzip programs.



The SDF format is described in detail in the literature:

"Description of Several Chemical-Structure File Formats

Used by Computer-Programs Developed at Molecular Design

Limited", 

Dalby A, Nourse JG, Hounshell WD, Gushurst AKI, 

Grier DL, Leland BA, Laufer J ,

Journal of Chemical Information and Computer Sciences

Vol. 32 (3), pp. 244-255 May-June 1992.



Each SDF record contains two types data, a chemical structure

(MolFile format), followed by text fields. Each text field

begins with a '>' symbol followed by a field name delimited

by < and >. These fields names are described below. Empty 

fields are omitted. Each record is terminated by with four

'$' symbols and a line feed.



Here are the field names for each SDFile:



	MAILIB.SDF and REPLIB.SDF

(EI Mass Spectra and Identification Information for the

NIST/EPA/NIH Mass Spectral Library, 2008 Version)

NAME

SYNONYMS

FORMULA

MW 

CASNO

NISTNO

ID

CONTRIBUTOR

NUM PEAKS

MASS SPECTRAL PEAKS

ESTIMATED KOVATS RI

RI ESTIMATION ERROR



(the last two fields are new, all others are identical to 

earlier versions. Each mass Spectral peak is given as an 

m/z abundance pair).



	NIST_MSMS.SDF

(Fields used to describe MS/MS spectra. The first 11 are

the same as for EI spectra, the remainder are unique to 

MS/MS spectra. The meanings of certain terms may depend

on instrument manufacturer. Each mass spectral peak is 

given on a separate line as an m/z abundance pair).



NAME

SYNONYMS

FORMULA

MW 

CASNO

NISTNO

ID

CONTRIBUTOR

NUM PEAKS

MASS SPECTRAL PEAKS

INSTRUMENT TYPE

SPECIAL FRAGMENTATION

SPECTRUM TYPE

COMPOUND TYPE

PRECURSOR TYPE

PRECURSOR M/Z

COLLISION ENERGY

INSTRUMENT

SAMPLE INLET

IONIZATION

ION MODE

COLLISION GAS

PRESSURE

CONE VOLTAGE



	NIST_RI.SDF

(Gas Phase Kovats gas phase GC retention index data, extracted

primarily from the published literature. All but the first

five fields are unique to this type of data. More detailed

documentation is under preparation. The 'spectrum present' flag

indicates that the compound is in the EI library).



NAME

FORMULA

MW 

CASNO

NISTNO

IDKOVATS INDEX

COLUMN TYPE

COLUMN CLASS

ACTIVE PHASE

COLUMN LENGTH

CARRIER GAS

SUBSTRATE

COLUMN DIAMETER

PHASE THICKNESS

DATA TYPE

PROGRAM TYPE

START T

END T

HEAT RATE

START TIME

END TIME

DESCRIPTION

AUTHORS

TITLE 

REFERENCE

SPECTRUM PRESENT





If you have questions or comments, please contact:



Joan Sauerwein

National Institute of Standards and Technology

Standard Reference Data Program

Building 222 Room A123

Gaithersburg, MD 20899

 

phone     301 975 2208

fax       301 925 0416

email     data@nist.gov

website   http://www.nist.gov/srd