Abstract
Propagation of errors in a multispin system, from the experimental peak volumes into magnetization-exchange (cross relaxation or chemical exchange) rates, was calculated analytically. An explicit expression was derived for the error propagator. The error for each magnetization-exchange rate constant has a minimum, with the position dependent on the structure of the exchange network. Error analysis allows optimization of the mixing time for arbitrarily complex exchange systems. In cross-relaxation spectroscopy, the error analysis provides the upper and the lower boundaries of calculated interproton distances for all spin pairs. These limits differ throughout the molecule for the same distance. The differences are a consequence of the spin diffusion, which the present analysis fully takes into account.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 152-159 |
| Number of pages | 8 |
| Journal | Journal of Magnetic Resonance - Series A |
| Volume | 112 |
| Issue number | 2 |
| DOIs | |
| State | Published - Jan 1 1995 |
| Externally published | Yes |
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Cite this
Full-Matrix Analysis of the Error Propagation in Two-Dimensional Chemical-Exchange and Cross-Relaxation Spectroscopy. / Macura, Slobodan I.
In: Journal of Magnetic Resonance - Series A, Vol. 112, No. 2, 01.01.1995, p. 152-159.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Full-Matrix Analysis of the Error Propagation in Two-Dimensional Chemical-Exchange and Cross-Relaxation Spectroscopy
AU - Macura, Slobodan I
PY - 1995/1/1
Y1 - 1995/1/1
N2 - Propagation of errors in a multispin system, from the experimental peak volumes into magnetization-exchange (cross relaxation or chemical exchange) rates, was calculated analytically. An explicit expression was derived for the error propagator. The error for each magnetization-exchange rate constant has a minimum, with the position dependent on the structure of the exchange network. Error analysis allows optimization of the mixing time for arbitrarily complex exchange systems. In cross-relaxation spectroscopy, the error analysis provides the upper and the lower boundaries of calculated interproton distances for all spin pairs. These limits differ throughout the molecule for the same distance. The differences are a consequence of the spin diffusion, which the present analysis fully takes into account.
AB - Propagation of errors in a multispin system, from the experimental peak volumes into magnetization-exchange (cross relaxation or chemical exchange) rates, was calculated analytically. An explicit expression was derived for the error propagator. The error for each magnetization-exchange rate constant has a minimum, with the position dependent on the structure of the exchange network. Error analysis allows optimization of the mixing time for arbitrarily complex exchange systems. In cross-relaxation spectroscopy, the error analysis provides the upper and the lower boundaries of calculated interproton distances for all spin pairs. These limits differ throughout the molecule for the same distance. The differences are a consequence of the spin diffusion, which the present analysis fully takes into account.
UR - http://www.scopus.com/inward/record.url?scp=0041784192&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0041784192&partnerID=8YFLogxK
U2 - 10.1006/jmra.1995.1026
DO - 10.1006/jmra.1995.1026
M3 - Article
AN - SCOPUS:0041784192
VL - 112
SP - 152
EP - 159
JO - Journal of Magnetic Resonance
JF - Journal of Magnetic Resonance
SN - 1090-7807
IS - 2
ER -