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nD Analysis Workwindow
Analysis Parameters
15.3 Analysis Parameters
Specify which correlation
areas the analyze program should examine. Up
to 999,999 correlation areas can be examined. For a given number of 1D resonances, n, the
maximum number of correlation areas in 2D homonuclear spectra is: n(n-1)/2. The number of
possible multidimensional heteronuclear correlations is the product of resonances in all specified 1D input files. Leave this input field empty to have all correlation areas examined.
Specific correlation areas can be examined by listing in this input field a sequence of correlation numbers and/or ranges of correlation numbers separated by spaces, commas, tabs, colons,
semicolons, or any combination thereof. A range of correlation numbers is specified by the
first and last number of the range separated by a dash. For example, the input 2 10-50 3
specifies that correlation numbers 2 and 3 as well as 10 through 50 should be examined.
(Key: BondNo)
NMRanalyst fits a spin system model to the data. By default, only
the Threshold: Precision (for DQF-COSY, HMBC, and N15_HMBC called Agreements) value (described below) is used to keep noise patterns from being misinterpreted as
correlations. This Thresholds: Integral allows specifying the minimal integral a simulated spin system has to reach before being identified as a correlation. To determine this
threshold, analyze the dataset and display the determined integral distribution (see the Report
workwindow Integral Distribution field description). Choose a value above the
main integral distribution as described below.
HMBC and DQF-COSY resonances result from couplings which can be below the acquired
digital F2 resolution. The spin system resonances overlap and largely cancel each other due to
their opposite signs (anti-phase). For these spectrum types, the absolute value integral of resonances is tested against this Integral threshold. (Key: IntLimit)
...
or ...
A detected pattern is reported as a correlation based on this threshold value. For DQF-COSY, HMBC, and N15_HMBC spectrum
types, this is the agreement in percent between simulated and experimental spectra. For other
spectrum types, it is the determined absolute value integral divided by its uncertainty (marJanuary 11, 2010
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