Abstract
The use of principal component analysis (PCA) for simultaneous spectral quantification of a single resonant peak across a series of spectra has gained popularity among the NMR community. The approach is fast, requires no assumptions regarding the peak lineshape and provides quantitation even for peaks with very low signal-to-noise ratio. PCA produces estimates of all peak parameters: area, frequency, phase and linewidth. If desired, these estimates can be used to correct the original data so that the peak in all spectra has the same lineshape. This ability makes PCA useful not only for direct peak quantification, but also for processing spectral data prior to application of pattern recognition/classification techniques. This article briefly reviews the theoretical basis of PCA for spectral quantification, addresses issues of data processing prior to PCA, describes suitable and unsuitable datasets for PCA application and summarizes the developments and the limitations of the method.
| Original language | English |
|---|---|
| Pages (from-to) | 271-277 |
| Number of pages | 7 |
| Journal | NMR in Biomedicine |
| Volume | 14 |
| Issue number | 4 |
| DOIs | |
| State | Published - Jul 16 2001 |
| Externally published | Yes |
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Keywords
- Line shape correction
- Peak parameters
- Spectral estimation
ASJC Scopus subject areas
- Spectroscopy
- Radiology Nuclear Medicine and imaging
- Radiological and Ultrasound Technology
- Biophysics
Cite this
NMR spectral quantitation by principal component analysis. / Stoyanova, Radka; Brown, T. R.
In: NMR in Biomedicine, Vol. 14, No. 4, 16.07.2001, p. 271-277.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - NMR spectral quantitation by principal component analysis
AU - Stoyanova, Radka
AU - Brown, T. R.
PY - 2001/7/16
Y1 - 2001/7/16
N2 - The use of principal component analysis (PCA) for simultaneous spectral quantification of a single resonant peak across a series of spectra has gained popularity among the NMR community. The approach is fast, requires no assumptions regarding the peak lineshape and provides quantitation even for peaks with very low signal-to-noise ratio. PCA produces estimates of all peak parameters: area, frequency, phase and linewidth. If desired, these estimates can be used to correct the original data so that the peak in all spectra has the same lineshape. This ability makes PCA useful not only for direct peak quantification, but also for processing spectral data prior to application of pattern recognition/classification techniques. This article briefly reviews the theoretical basis of PCA for spectral quantification, addresses issues of data processing prior to PCA, describes suitable and unsuitable datasets for PCA application and summarizes the developments and the limitations of the method.
AB - The use of principal component analysis (PCA) for simultaneous spectral quantification of a single resonant peak across a series of spectra has gained popularity among the NMR community. The approach is fast, requires no assumptions regarding the peak lineshape and provides quantitation even for peaks with very low signal-to-noise ratio. PCA produces estimates of all peak parameters: area, frequency, phase and linewidth. If desired, these estimates can be used to correct the original data so that the peak in all spectra has the same lineshape. This ability makes PCA useful not only for direct peak quantification, but also for processing spectral data prior to application of pattern recognition/classification techniques. This article briefly reviews the theoretical basis of PCA for spectral quantification, addresses issues of data processing prior to PCA, describes suitable and unsuitable datasets for PCA application and summarizes the developments and the limitations of the method.
KW - Line shape correction
KW - Peak parameters
KW - Spectral estimation
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UR - http://www.scopus.com/inward/citedby.url?scp=0034954011&partnerID=8YFLogxK
U2 - 10.1002/nbm.700
DO - 10.1002/nbm.700
M3 - Article
C2 - 11410945
AN - SCOPUS:0034954011
VL - 14
SP - 271
EP - 277
JO - NMR in Biomedicine
JF - NMR in Biomedicine
SN - 0952-3480
IS - 4
ER -