Spectral Databases

From the Leader in Spectral Data.
Quality Data. Results You Can Rely On.

Your spectrometer is not complete without Wiley spectral data!

Wiley is the leader in spectral data—the world’s largest collection—including infrared (IR), mass spec (MS), Raman, NMR, and UV-Vis spectral libraries. We aim to improve analysis and identification, reduce errors, and increase productivity by providing the high level of quality data required for results you can rely on.

Supports Multiple Instruments & Vendor Formats

We offer a range of spectral database products covering multiple instruments (IR, MS, NMR, Raman, and UV-Vis) and support over 130 file formats, including Agilent, Bruker, HORIBA, JASCO, PerkinElmer, Shimadzu, Thermo Fisher, TA Instruments, Photothermal, JEOL, Waters, and many more. See supported formats.

Broad Compound Coverage Spanning a Range of Applications for Targeted and Non-Targeted Analyses

Consistently evolving to increase coverage for meeting today’s research demands, we’ve got you covered with a wide range of applications including polymer/materials, environmental, forensics/toxicology, pharmaceutical, biotech, automotive/aerospace, food/cosmetics, and more. These databases are critical to analytical laboratory workflows for the interpretation, identification, verification, and classification of spectra.

Trusted Data from a Trusted Source

Wiley is the authoritative source for spectral data. Our renowned databases are processed according to rigorous protocols to ensure they are of the highest quality. Qualification procedures start at data acquisition and continue throughout the database development process. Any data acquired from trusted partners is thoroughly vetted before inclusion in our collections.

Explore our wide range of databases for broad coverage or specific applications.
At the helm of our collections are the renowned Wiley Registry, KnowItAll Spectral Libraries, Sadtler Libraries, and many other important databases used in spectral analysis.

IR (IR, FT-IR, ATR)GC-MSLC-MSNMRRamanUV-Vis

We support multiple file & instrument formats to work the way you do!

See supported formats

Additionally, as of the 2025 release, the following formats are supported for KnowItAll:

IR, Raman, UV-Vis, NIR

Anton Paar (*.SPC)
Bomem Files (*.a01)
Bruker Files (*.*)
BW Tek Spectral Files (*.txt, *.txtr)
Digilab Files (*.dt)
GuidedWave Files (*.*)
HORIBA LabSpec Files (*.l6s;*.ngs;*.tsf)
HORIBA MDW Files (*.mdw)
JASCO Files (*.jws, *.j1d)
JEOL Files (*.wsf)
Mattson Files (*.ras, *.abs)
Metrohm Files (*.srmp)
Nicolet Files (*.spa)
PE Spectrum Files (*.sp)
PG Instrument UV Files (*.spd)
rap.ID Spectral Data (*.jcm;*.txt)
Renishaw WiRE Files (*.wdf, *.wxd)
Sadtler IRF Files (*.irf)
Shimadzu SMF/ISPD Files (*.smf, *.ispd)
Shimadzu Raman (*.rpit, *.apit; single spectrum versions)
Spectacle/Shimadzu Files (*.irs, *.nmr, *.uvd)

ANDI Mass Spectrometry Files (*.cdf)
Anelva AGS-7000 (DOS) Files (*.PAR;*.ANV)
Anelva AGS-7000 Files (*.PAR;*.nnn)
Automass Files (*.SPA)
Balzers QuadStar Files (*.SBC;.SCB;*.SBH)
EPA Files (*.EP)
Extrel Merlin Files (*.MS)
Finnigan Incos Files (*.MI;*.MX)
Finnigan IonTrap Files (*.DAT)
Finnigan SSX Files (*.DAT)
Hitachi Files (*.MCH;*.xxx)
Hitachi M-4100 Files (*.MAT;*.DAD;*.C1;*.MS4)
Hitachi MS Filer Files (*.MSF)
HP RTE Files (*.HP2;*A.HPX)
JEOL Complement Files (*.HED;*.IDX;*.DAT)
JEOL DA-5000 Files (*.DAT)
JEOL DA-6000 Files (*.DAT)
JEOL GCMate Files (*.LRP)
JEOL JCAMP Files (*.JSP)
JEOL K9 Files (*.SPE)
JEOL Mario Files (*.HED;*.DAT;*.IND)
JEOL MS Files (*.*)
Kratos DS90 Files (*.RN;*.MS;*.MX;*.TC)
Kratos Mach3 Files (*.RUN;*.RT;*.TIC;*.EXA;*. NOM)
MASPEC Files (*.MSS)
MassEvolution EZScanv4 Files (*.HRD)
MassEvolution Files (*.SPE)
MassLib JCAMP Files (*.MLJ)
MatLab Files (*.MLT)
MS1/MS2 Files (*.ms1, *.ms2, *.bms1, *.bms2, *.cms1, *.cms2)
MSS Files (*.MSS)
mz5 Files (*.mz5)
mzML Files (*.mzML)
mzXML Files (*.mzXML)
NermagSIDAR Files (*.SPE)
netCDF Files (*.CDF)
Netzsch Files (*.NTZ)
NIST MS Files (*.msp)
Palisade Files (*.PAL)
PE QMass-910 Files (*.MSS;*.DIR)
PE TurboMass Files (*.DAT;*.IDX;*.TXT;*.INF)
Shimadzu PAC 200 Files (*.Xnn)
Shimadzu QP-5000 Files (*.Rnn)
Shrader System Files (*.LRP)
Shrader System/Windows Files (*.LRP)
Teknivent Vector/1 Files (*.RAW;*.CTL)
Teknivent Vector/2 Files (*.TKF;*.RAW;*.TIC)
Teknivent Vector/2 Files (*.V2S;*.V2I)
Varian Saturn (Extended) Files (*.XMS)
Varian Saturn 5 Files (*.SMS)
Varian Saturn Files (*.MS)
VG 11-250 Files (*.DAT)
VG JCAMP Files (*.JDX)
VG LabBase Files (*.HDR;*.DAT;*.PTR)
VG MassLab Files (*.DAT;*.IDX;*.TXT;*.INF)
VG MassLynx Files (*.DAT;*.IDX;*.TXT;*.INF)
VG MassLynxProcessed Files (*.DAT;*.IDX;*. TXT;*.INF)
VG ThermoLab Files (*.LGH)
VG ThermoLab Files (*.PS)

NMR

Bruker ASPECT Files (*.*)
Bruker UXNMR/XWinNMR 1D Files (1r, fid)
Bruker WinNMR Files (*.1r, *.fid)
JEOL AL NMR Files (*.als)
JEOL Delta NMR Files (*.jdf)
JEOL GX/GSX/EX-90 NMR Files (*.gxp, *.gxd)
MestRe-C Files (*.mrc)
Nuts Files (*.*)
Spectacle/Shimadzu Files (*.irs, *.nmr, *.uvd)
Varian 1D NMR Files (phasefile,data,fid)

Chromatography (GC/LC)

Agilent ChemStation (*.ms, *.d)
Agilent Mass Hunter (*.bin)
ANDI Chromatography Files (*.cdf)
Bruker O-TOF Files (.d folders of subtype .baf)
Bruker timsTOF Files (.d folders of subtype .tsf, .tdf)
Finnigan GCQ Files (*.MS)
Finnigan ITS-40 Files (*.MS)
Finnigan Magnum Files (*.MS)
MS ChemStation Files (*.ms)
Shimadzu MS Files (*.lcd, *.qgd)
Thermo Quest Xcalibur Files (*.RAW;*.RST)
Thermo MS Raw Files (*.raw)
Waters MassLynx Folders (*.raw)

Structures

Canonical Smiles Structure Files (*.smi)
ChemDraw CDX Files (*.cdx)
ChemDraw CDXML Files (*.cdxml)
ChemWindow Files (*.cwf, *.cwg, *.dsf)
CML Structure Files (*.xml)
Hampden Structure Files (*.hsf)
InChI Structure Files (*.txt)
InChIKey Files (*.txt)
MDL Mol 3000 Files (*.mol)
MDL Mol Files (*.mol)
MDL RXN 3000 Files (*.rxn)
MDL RXN Files (*.rxn)
RInChI Structure Files (*.txt)
RInChIKey (Long) Files (*.txt)
RInChIKey (Short) Files (*.txt)
RInChIKey (Web) Files (*.txt)
Smiles Structure Files (*.smi)
XYZ Structure Files (*.xyz)

General

AnIML Files (*.xml)
Galactic/GRAMS Files (*.spc, *.fir, *.ir, *.rmn)
JCAMP Files (*.dx, *.jdx)
SDF Files (*.sdf)

Open/ASCII

Generic XY Data Files (*.*)
Hellma Files (*.txt)
Mascot Generic Files (*.mgf)
Text Files (*.TXT)
Generic X Y data files (*.*)
text files delimited by comma, tab, etc. (*.csv)