CONFIDENCE ELLIPSES FOR THE QUANTITATIVE ANALYSIS FROM THE
WHOLE NMR SPECTRUM.

D 2001

CONFIDENCE ELLIPSES FOR THE QUANTITATIVE ANALYSIS FROM THE WHOLE NMR SPECTRUM.

HOLÍK, Miroslav a Josef HALÁMEK

Základní údaje

Originální název

CONFIDENCE ELLIPSES FOR THE QUANTITATIVE ANALYSIS FROM THE WHOLE NMR SPECTRUM.

Autoři

HOLÍK, Miroslav (203 Česká republika, garant) a Josef HALÁMEK

Vydání

Brno, 16th NMR Valtice, 23.-25.4.2001, s. 44-44, 2001

Nakladatel

Masarykova univerzita v Brně

Další údaje

Jazyk

angličtina

Typ výsledku

Stať ve sborníku

Obor

10403 Physical chemistry

Stát vydavatele

Česká republika

Utajení

není předmětem státního či obchodního tajemství

Kód RIV

RIV/00216224:14310/01:00005339

Organizační jednotka

Přírodovědecká fakulta

ISBN

80-210-2566-2

Klíčová slova anglicky

low resolution; quantitative analysis; confidence ellipse

Štítky

confidence ellipse, low resolution, Quantitative Analysis

Změněno: 10. 9. 2003 10:06, prof. RNDr. Miroslav Holík, CSc.

Anotace

V originále

If the NMR spectrum does not contain any signal suitable for integration, a quantivative determination can be made from the whole spectrum which was properly broadened by an exponential multiplication of the FID. Then the mathematical procedure comprises either a multivariate calibration or a nonparametric estimation. For both methods an accuracy of the results is not easy to find out. However, it can be estimated from a confidence ellipse. For this graphical presentation a calibration set of, e.g., seven NMR spectra from repeated measurement of the same sample with the concentration of analyte corresponding to that which will be determined is obtained and each spectral curve is transformed into two coefficients x and y. These are in fact real and imaginary parts of the first complex number after the Fourier transform of the NMR spectrum.Around these points the confidence ellipses are drawn and then the point from sample with different concentration is added. If the point is pretty out of the ellipses, the corresponding concentration will be easy to determine. A point near to the ellipse shows probable limit of the quantitative determination.

Návaznosti

MSM 143100011, záměr

Název: Struktura a vazebné poměry, vlastnosti a analýza syntetických a přírodních molekulových ansamblů

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, Struktura a vazebné poměry, vlastnosti a analýza syntetických a přírodních molekulových ansamblů

Citovat

HOLÍK, Miroslav a Josef HALÁMEK. CONFIDENCE ELLIPSES FOR THE QUANTITATIVE ANALYSIS FROM THE WHOLE NMR SPECTRUM. In 16th NMR Valtice, 23.-25.4.2001. Brno: Masarykova univerzita v Brně, 2001, s. 44. ISBN 80-210-2566-2.

@inproceedings{389776,
   author = {Holík, Miroslav and Halámek, Josef},
   address = {Brno},
   booktitle = {16th NMR Valtice, 23.-25.4.2001},
   keywords = {low resolution; quantitative analysis; confidence ellipse},
   language = {eng},
   location = {Brno},
   isbn = {80-210-2566-2},
   pages = {44-44},
   publisher = {Masarykova univerzita v Brně},
   title = {CONFIDENCE ELLIPSES FOR THE QUANTITATIVE ANALYSIS FROM THE WHOLE NMR SPECTRUM.},
   year = {2001}
}

TY  - CONF
ID  - 389776
AU  - Holík, Miroslav - Halámek, Josef
PY  - 2001
TI  - CONFIDENCE ELLIPSES FOR THE QUANTITATIVE ANALYSIS FROM THE WHOLE NMR SPECTRUM.
PB  - Masarykova univerzita v Brně
CY  - Brno
SN  - 8021025662
KW  - low resolution
KW  - quantitative analysis
KW  - confidence ellipse
N2  - If the NMR spectrum does not contain any signal suitable for integration, a quantivative determination can be made from the whole spectrum which was properly broadened by an exponential multiplication of the FID. Then the mathematical procedure comprises either a multivariate calibration or a nonparametric estimation. For both methods an accuracy of the results is not easy to find out. However, it can be estimated from a confidence ellipse. For this graphical presentation a calibration set of, e.g., seven NMR spectra from repeated measurement of the same sample with the concentration of analyte corresponding to that which will be determined is obtained and each spectral curve is transformed into two coefficients x and y. These are in fact real and imaginary parts of the first complex number after the Fourier transform of the NMR spectrum.Around these points the confidence ellipses are drawn and then the point from sample with different concentration is added. If the point is pretty out of the ellipses, the corresponding concentration will be easy to determine. A point near to the ellipse shows probable limit of the quantitative determination.
ER  -

HOLÍK, Miroslav a Josef HALÁMEK. CONFIDENCE ELLIPSES FOR THE QUANTITATIVE ANALYSIS FROM THE WHOLE NMR SPECTRUM. In \textit{16th NMR Valtice, 23.-25.4.2001}. Brno: Masarykova univerzita v Brně, 2001, s.~44. ISBN~80-210-2566-2.

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