NIST Scientific and Technical Databases

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.

Highlights

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 191,436 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 15,000 compounds and UV/VIS spectra for over 1,600 compounds.

The codes in the list below 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 Subsciption	Product is a yearly subscription web product.

NIST/EPA/NIH Mass Spectral Library: with Search Software NIST '08, PC, DG*
NIST/EPA/NIH Mass Spectral Library, NIST '08, ASCII Version, PC, DG, *
NIST Chemistry WebBook, Online, DG, *
NIST Quantitative Infrared Database, PC, DG, *
NIST/EPA Gas-Phase Infrared Database, JCAMP Format, PC, DG, *

NIST X-ray Photoelectron Spectroscopy, Version 3.5,Online
NIST X-ray Photoelectron Spectroscopy, Version 4.0,Online, Subscription*
NIST Surface Structure, PC, DG *
NIST Electron Elastic-Scattering Cross-Section Database, PC, DG *
NIST Electron Inelastic-Mean-Free-Path Database, PC, DG *
NIST Electron Effective-Attenuation, PC, DG *

NIST Crystal Data, PC *
Polycyclic Aromatic Hydrocarbon Structure Index. Online, DG*
Desk Top Spectrum Analyzer and X-Ray Database, free to download
Interactive Test Data, online DG*

Elemental Data Index, online, DG*
Lispix Program
TRYZAF Program
IUPAC-NIST Solubility Database online, DG*
Polymer Maldi MS Methods Database online, DG *

NIST Database for the Simulation of Electron Spectra for Surface Analysis (SESSA),PC,DG*