NIST Atomic Spectra Database - http://www.nist.gov/pml/data/asd.cfm NIST Molecular Spectra Databases - http://www.nist.gov/pml/data/molspec.cfm NMR Shift DB - http://nmrshiftdb.nmr.uni-koeln.de/ Human Metabolome Database - http://www.hmdb.ca EPA Emissions Measurement Center Spectral Database -http://www3.epa.gov/ttn/emc/ftir/index.html MassBank - http://www.massbank.jp/ Romanian Database of Raman Spectroscopy - http://rdrs.uaic.ro/index.html

This capability was added in order that spectral files were not to large for the storage media available (see above).

lthough JCAMP-DX has not formally been standardized, it is currently the de facto standard for sharing spectral data and all the major databases store their data in the format.

websites where you can obtain reliable spectral data, and software for viewing/simulating spectra.

#YFACTOR=  9.5367E-7 … ##XYDATA= (X++(Y..Y))  4400   68068800 68092800 68145600 68100800 68140800 68232000  4394   68304000 68316800 68195200 68152000 68182400 68176000  4388   68240000 68252800 68156800 68156800 68236800 68292800  4382   68302400 68265600 68233600 68214400 68224000 68284800  4376   68353600 68334400 68219200 68230400 68315200 68276800  4370   68259200 68264000 68257600 68316800 68292800 68339200  

ANalytical Data Interchange (ANDI)

<request string="arsinic acid" representation="names">   <data id="1" resolver="name_by_opsin" notation="arsinic acid">     <item id="1" classification="pubchem_iupac_name">arsinic acid</item>     <item id="2" classification="pubchem_substance_synonym">CHEBI:29840</item>     <item id="3" classification="pubchem_substance_synonym">HAsH2O2</item>     <item id="4" classification="pubchem_substance_synonym">[AsH2O(OH)]</item>     <item id="5" classification="pubchem_substance_synonym">arsinic acid</item>     <item id="6" classification="pubchem_substance_synonym">dihydridohydroxidooxidoarsenic</item>   </data> </request>

chemical metadata (information about chemicals – not chemical data like melting points etc.)

instrument data and metadata

It was recognized in 2004 that there needed to be a successor to JCAMP-DX because of i) advances in technology, ii) a recognized need to represent data from all analytical techniques, and iii) issues with variants of JCAMP-DX that made interoperability of the files difficult.  AnIML files consist of up to four data sections; SampleSet, ExperimentStepSet, AuditTrailEntrySet, and SignatureSet.  By design very little data/metadata is required so that legacy data, which may not have much or any metadata to describe it, can be stored in the AnIML format. An example ‘minimum’ AnIML file is shown below:

This is for mass spectrometry and chromatography data

Mass Spectrum

Safe Drinking Water Act: Consumer Confidence Reports

Macintosh Viewer last updated on: Monday, 13-Feb-2017 09:43:00 CST; size: 8.3M bytes Download the Macintosh Jcamp Viewer. Windows viewer last updated on: Monday, 13-Feb-2017 09:43:25 CST; size: 4.1M bytes Download the Windows Jcamp Viewer. Linux viewer last updated on: Wednesday, 02-Mar-2016 13:05:33 CST; size: 12M bytes Download the Linux Jcamp Viewer. This version of the viewer has the capability to directly download and process raw FID data files from the UWSP data server. Some very brief documentation on the data processing capabilities is available here. JCAMP-DX spectral files are best displayed using the JCAMP viewer as the Chime plugin(Windows only) seems unable to display spectra with a large number of data points in an AFFN JCAMP data file.

ChemDoodle

JCAMP-DX format

Peak Search