91
18
other species should preferably include a description of the identity of the catalyst or binding
molecule, its origin, purity of composition, and any modifications such as mutations, post-
translational modifications, or other modifications made to facilitate expression and purification.
The method of assay and the exact experimental conditions of the assay should be provided as a
reference to previous work, with or without modifications, or fully described if a new assay.
Conditions essential to reproduce the results such as the temperature, pH, and pressure (if other
than atmospheric) of the assay should
be included. Terms such as ³not detectable´ (ND) should
be avoided. Instead, an estimate of the limit of detection based on the sensitivity and error
analysis of the assay should be provided. Authors are referred to the STRENDA (Standards for
Reporting Enzymology Data) Commission of the Beilstein Institut (http://www.beilstein-
institut.de/en/projects/strenda/guidelines) for an example of detailed guidelines.
Reporting and Stewardship of NMR Data. New guidelines recommend a standard baseline for
the submission of NMR data to ACS journals. They are intended to promote accuracy and
consistency. The guidelines are divided into three sections: NMR text, which outlines the
preferred format for NMR data included in the Experimental Section; NMR spectra, which
outlines the preferred format for inclusion of hard copies of spectra in the Supporting
Information; and primary NMR data files, which outlines the procedure for submitting FID files,
acquisition data, and processing parameters to include in the Supporting Information. Authors
are strongly encouraged to provide all three sets of data for all new and/or key compounds
described in a manuscript submission.
In the Experimental Section, the compound must be clearly identified, for example in a header at
the beginning of the synthetic procedure or the summary of spectroscopic data. List the nucleus
being measured, any nucleus being broad-band decoupled, the solvent used (formula preferred,
e.g. C
6
D
6
over benzene-d
6
), the standard used, and the field strength. Field strength should be
noted for each spectrum, not as a comment in the general Experimental Section. The standard(s)
may be specified in the general experimental section; as an example,
1
H NMR data recorded in
C
6
D
6
listed as ³residual internal C
6
D
5
H (
į
7.15)´.
Indicate solvent or peak suppression protocols
used in collecting data. List the probe temperature when it is accurately known; ambient probe
temperature is otherwise understood. Give
1
H NMR chemical shifts to two digits after the
decimal point. Include the number of protons represented by the signal, peak multiplicity, and
coupling constants as needed (J italicized, reported with up to one digit after the decimal). The
number of bonds through which the coupling is operative,
x
J, may be specified by the author if
known with a high degree of certainty. Accepted abbreviations for multiplicities and descriptors
are s = singlet, d = doublet, t = triplet, q = quartet, quint = quintet, m = multiplet (denotes
complex pattern), dd = doublet of doublets, dt = doublet of triplets, td = triplet of doublets, and
br = broad signal.
Chemical shifts should be listed consistently in a single article, starting either from downfield to
upfield or vice-versa. Assign peak identities under the following circumstances: non-decoupled
or equivalent spectra have been collected (
13
C,
31
P, etc.); 2-D experiments have been performed;
or unambiguous assignment is possible without additional experiments, such as in the case of an
organometallic metal-hydride
1
H signal, PF
6
vs MPPh
3
31
P signal, etc. Give
13
C chemical shifts
to one digit after the decimal point, unless an additional digit will help distinguish overlapping
peaks. Include peak multiplicities for
1
H-coupled
13
C NMR spectra or for signals in
1
H-
decoupled spectra that are coupled to other magnetically active nuclei. A
13
C NMR signal will be
considered a singlet if the multiplicity is not assigned. Only rarely is a true multiplet observed in
