Warping methods are an important class of methods that can correct for misalignments in (a.o.) chemical measurements. Their use in preprocessing of chromatographic, spectroscopic and spectrometric data has grown rapidly over the last decade. This tutorial review aims to give a critical introduction to the most important warping methods, the place of warping in preprocessing and current views on the related matters of reference selection, optimization, and evaluation. Some pitfalls in warping, notably for liquid chromatography-mass spectrometry (LC-MS) data and similar, will be discussed. Examples will be given of the application of a number of freely available warping methods to a nuclear magnetic resonance (NMR) spectroscopic dataset and a chromatographic dataset. As part of the Supporting Information, we provide a number of programming scripts in Matlab and R, allowing the reader to work the extended examples in detail and to reproduce the figures in this paper

Bloemberg, T.G.; Gerretzen, J.; Lunshof, A.; Wehrens, H.R.M.J.; Buydens, L.M.C. (2013). Warping methods for spectroscopic and chromatographic signal alignment: a tutorial. ANALYTICA CHIMICA ACTA, 781: 14-32. doi: 10.1016/j.aca.2013.03.048 handle: http://hdl.handle.net/10449/22302

Warping methods for spectroscopic and chromatographic signal alignment: a tutorial

Wehrens, Herman Ronald Maria Johan;
2013-01-01

Abstract

Warping methods are an important class of methods that can correct for misalignments in (a.o.) chemical measurements. Their use in preprocessing of chromatographic, spectroscopic and spectrometric data has grown rapidly over the last decade. This tutorial review aims to give a critical introduction to the most important warping methods, the place of warping in preprocessing and current views on the related matters of reference selection, optimization, and evaluation. Some pitfalls in warping, notably for liquid chromatography-mass spectrometry (LC-MS) data and similar, will be discussed. Examples will be given of the application of a number of freely available warping methods to a nuclear magnetic resonance (NMR) spectroscopic dataset and a chromatographic dataset. As part of the Supporting Information, we provide a number of programming scripts in Matlab and R, allowing the reader to work the extended examples in detail and to reproduce the figures in this paper
Warping methods
Alignment
Preprocessing
Reference selection
Settore CHIM/01 - CHIMICA ANALITICA
2013
Bloemberg, T.G.; Gerretzen, J.; Lunshof, A.; Wehrens, H.R.M.J.; Buydens, L.M.C. (2013). Warping methods for spectroscopic and chromatographic signal alignment: a tutorial. ANALYTICA CHIMICA ACTA, 781: 14-32. doi: 10.1016/j.aca.2013.03.048 handle: http://hdl.handle.net/10449/22302
File in questo prodotto:
File Dimensione Formato  
2013 ACA Bloemberg et al.pdf

non disponibili

Licenza: Tutti i diritti riservati (All rights reserved)
Dimensione 4.71 MB
Formato Adobe PDF
4.71 MB Adobe PDF   Visualizza/Apri   Richiedi una copia

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10449/22302
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 73
  • ???jsp.display-item.citation.isi??? 64
social impact