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Analytical Chemistry

NIST provides a comprehensive set of easy-to-use databases and online systems that help the analytical chemist identify unknown materials and obtain physical, chemical, and spectroscopic data about known substances.

The databases marked with an * have been fully evaluated using a variety of techniques. When appropriate, duplicate measurements have been included for completeness. The databases and online systems are updated and expanded on a regular basis. The PC databases have sophisticated software that enables searching which takes only seconds.


The NIST/EPA/NIH Mass Spectral Library is the product of a multiyear, comprehensive evaluation and expansion of the world's more widely used mass spectral reference library. The database now includes 212,961 compounds with spectra. Click here for a list of our distributors of this high-quality, evaluated product.

The online NIST Chemistry WebBook contains IR spectra for over 16,000 compounds, mass spectra for over 33,000 compounds and UV/VIS spectra for over 1,600 compounds.

SRD 1C NIST Peptide Tandem Mass Spectral Libraries with Search Programs (Data Version: 2012, MS Search Version 2.0g, MSPepSearch Version 0.9)
SRD 1a NIST/EPA/NIH Mass Spectral Library: with Search Software NIST '14, PC, DG, *
SRD 69 NIST Chemistry WebBook, Online, DG, *
SRD 35 NIST/EPA Gas-Phase Infrared Database, JCAMP Format, PC, DG, *
SRD 20 NIST X-ray Photoelectron Spectroscopy, Version 4.1, Online
SRD 64 NIST Electron Elastic-Scattering Cross-Section Database, PC, DG, *
SRD 71 NIST Electron Inelastic-Mean-Free-Path Database, PC, DG, *
SRD 82 NIST Electron Effective-Attenuation, PC, DG, *
SRD 3 NIST Crystal Data, PC, *
SRD 36 Desk Top Spectrum Analyzer and X-Ray Database, free to download
Interactive Test Data, online, DG, *
SRD 105 Elemental Data Index, online, DG, *
Lispix Program
TRYZAF Program
SRD 106 IUPAC-NIST Solubility Database, online, DG, *
Polymer Maldi MS Methods Database, online, DG, *
SRD 100 NIST Database for the Simulation of Electron Spectra for Surface Analysis (SESSA), PC, DG, *
SRD 154 NIST Backscattering-Correction-Factor Database for Auger Electron Spectroscopy, PC, DG,*

The codes in the list above have the following meanings:

PC PC product, most available for purchase, some are free
Online Free online system
DG Inclusion in the NIST Data Gateway - a portal providing access to many NIST scientific and technical databases. It is searchable by keyword, property, or substance name.
* Product contains data that have undergone rigorous critical evaluation by experienced researchers who recommend best values.
Online Subscription Product is a yearly subscription web product.