Published JCAMP-DX Protocols
JCAMP-DX: A Standard Form for the Exchange of Infrared Spectra
in Computer Readable Form
ROBERT S. McDONALD and PAUL A. WILKS, JR.
Appl. Spectrosc. 42(1), pp151-162, 1988
JCAMP-DX is a standard file form for exchange of infrared
spectra and related chemical and physical information between spectrometer
data systems of different manufacture, main-frame time-sharing systems,
general purpose lab computers, and personal computers. It is compatible
with all media: telephone, magnetic and optical disk, magnetic tape,
and even the printed page (via optical reader). All data are stored
as labeled fields of variable length using printable ASCII characters.
A JCAMP-DX spectrum is a text file which can be viewed, corrected,
and annotated with a text editor. The present focus is on infrared
spectra, but JCAMP-DX can easily accommodate Raman, UV, NMR, mass,
and other types of spectra, x-ray powder patterns, chromatograms,
thermograms, and other plots which require the capability of representing
contours as well as peak position and intensity. JCAMP-DX also provides
for combining adequate information about the sample and method of
observation with its spectrum.
JCAMP-CS: A Standard Exchange Format for Chemical Structure
Information in Computer-Readable Form
J. GASTEIGER, B.M P. HENDRIKS, P. HOEVER, C. JOCHUM and H. SOMBERG
Appl. Spectrosc. 5(1), pp4-11,1991
The JCAMP-DX format provides a standard for the
exchange of data on IR spectra. Extensions of this format to other
spectral data are being developed. Spectral data should always
be accompanied by information on the chemical structure of the
investigated compounds. The JCAMP-CS format provides definitions
for exchanging information on the composition and the stereochemistry,
as well as on the 2D and 3D atomic coordinates, of chemical structures.
Where possible, the standard was designed to adhere to the conventions
of JCAMP-DX. In addition, care was taken to make as simple as
possible the conversion to other formats in use for representing
JCAMP-DX for NMR
ANTONY N. DAVIES and PETER LAMPEN
Appl. Spectrosc. 47(8), pp1093-1099, 1993
Following the development and publication of the JCAMP-DX
protocol 4.24 and its successful implementation in the field of
infrared spectroscopy, data exchange without loss of information,
between systems of different origin and internal format, has become
a reality. The benefits of this system-independent data transfer
standard have been recognized by workers in other areas who have
expressed a wish for an equivalent, compatible standard in their
own fields. This publication details a protocol for the exchange
of Nuclear Magnetic Resonance (NMR) spectra1 data without any loss
of information and in a format that is compatible with all storage
media and computer systems. The protocol detailed below is designed
for spectra1 data transfer, and its use for NMR imaging data transfer
has not as yet been investigated.
JCAMP-DX for Mass Spectrometry
PETER LAMPEN, HEINRICH HILLIG, ANTONY N. DAVIES, and MICHAEL LINSCHEID
Appl. Spectrosc. 48(12), pp1545-1552, 1994
JCAMP-DX has, for several years, been the standard
form for the exchange of infrared spectral data. More recently JCAMP-DX
protocols have been published for chemical structure data and for
nuclear magnetic resonance spectroscopy. This publication presents
a new JCAMP-DX data exchange protocol for mass spectrometry, covering
the transport of single spectra, spectral series, and raw data files.
The protocol can be implemented on any computer system and storage
media. It is completely manufacturer independent. As with previous
publications in this series, the aim is to provide reliable data
transfer without loss of information regardless of the hardware
or software involved. A comparison to the work on a binary protocol
currently being carried out by the Analytical Instrument Association
is also presented.
An Extension to the JCAMP-DX Standard File Format,
(IUPAC Recommendations 1999)
PETER LAMPEN, JÖRG LAMBERT, ROBERT J. LANCASHIRE, ROBERT S.
McDONALD, PETER S. McINTYRE, DOUGLAS N. RUTLEDGE, THORSTEN FRÖHLICH
and ANTONY N. DAVIES
Pure Appl. Chem., 71(8), pp1549-1556, 1999.
Version 5.00 of the JCAMP-DX specifications were published
for NMR and Mass Spectrometry file formats in Appl. Spectrosc. 47,
1093-1099 (1993) and Appl. Spectrosc, 48, 1545-1552 (1994). Since
publication of these protocols developments in spectroscopy have
led to a large number of requests for additions for applications
not originally covered. Following careful consideration, it has
become apparent that a few minor modifications will significantly
increase the range of possible applications. In addition, new data
labels have been introduced to ensure that files are year 2000 compliant
and allow for conformity with good laboratory practices (GLP). These
modifications are detailed in this publication as well as examples
of the official NTUPLE JCAMP-DX definition as applied to NMR data.
Minor corrections to typing errors have been made to this PDF version.
PAC 73(11) pp1765-1782 2001.pdf (179,273 bytes)
JCAMP-DX - A Standard Format for the Exchange of Ion Mobility
(IUPAC Recommendations 2001)
JÖRG INGO BAUMBACH, ANTONY N.DAVIES, PETER LAMPEN, and
Pure Appl. Chem., 73(11), pp1765–1782, 2001.
The relatively young field of ion mobility spectrometry
has now advanced to the stage where the need to reliably exchange
the spectroscopic data obtained worldwide by this technique has
become extremely urgent. To assist in the validation of the various
new spectrometer designs and to assist in inter-comparisons between
different laboratories reference data collections are being established
for which an internationally recognized electronic data exchange
format is essential.
To make the data exchange between users and system administration
possible, it is important to define a file format epecially made
for the requirements of ion-mobility spectrometry.The format should
be computer readable and flexible enough for extensive comments
to be included.In this document,we define a data exchange format,agreed
on by a working group of the International Society for Ion Mobility
Spectrometry at Hilton Head Island, USA (1998)and Buxton,UK (1999).
Pulse Sequences PAC 79(11) pp1748-1764 2001.pdf (225,778 bytes)
GUIDELINES FOR THE REPRESENTATION OF PULSE SEQUENCES FOR SOLUTION-STATE
NUCLEAR MAGNETIC RESONANCE SPECTROMETRY
(IUPAC Recommendations 2001)
ANTONY N. DAVIES, JÖRG LAMBERT, ROBERT J.LANCASHIRE,
and PETER LAMPEN with WOODY CONOVER, MICHAEL FREY, MICHAEL GRZONKA,
EVAN WILLIAMS, and DOUGLAS MEINHART
Pure Appl. Chem., 73(11) pp1749–1764, 2001.
In drawing up the specifications for a standard
for multidimensional nuclear magnetic resonance spectroscopy (NMR)
it became clear that the spectroscopic data content needed to be
qualified by experimental condition information especially pertaining
to the pulse sequences used to obtain the free induced decays or
spectra.Failure to include this information not only severely inhibits
the ability of subsequent data handling packages to work with the
experimental data, but also makes interpretation of the final results
virtually impossible. This paper has been produced in collaboration
with the NMR spectrometer manufacturers in an attempt to get agreement
on a definitive list of the most frequently used pulse sequence
programs.The list includes entries where common agreement has been
reached as to the acronym to name the experiment and the key instrument
independent parameters needed to report concisely. It is not intended
to restrict in any way the freedom of manufacturers or users to
develop new and novel experimental pulse sequences,but should aid
reporting of experimental data where the more common sequences are
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