Proximal methods for calibration transfer

Boucher, Thomas; Dyar, M. D.; Mahadevan, Sridhar

doi:10.1002/cem.2877

Cited by 23 publications

(8 citation statements)

References 19 publications

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“…This approach was reported as effective for application of a narrow wavelength range to a transfer or target instrument with a significantly broader wavelength range. 50…”

Section: Mathematical Correction or Standardization Methodsmentioning

confidence: 99%

A Review of Calibration Transfer Practices and Instrument Differences in Spectroscopy

Workman

2017

Appl Spectrosc

148

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Calibration transfer for use with spectroscopic instruments, particularly for near-infrared, infrared, and Raman analysis, has been the subject of multiple articles, research papers, book chapters, and technical reviews. There has been a myriad of approaches published and claims made for resolving the problems associated with transferring calibrations; however, the capability of attaining identical results over time from two or more instruments using an identical calibration still eludes technologists. Calibration transfer, in a precise definition, refers to a series of analytical approaches or chemometric techniques used to attempt to apply a single spectral database, and the calibration model developed using that database, for two or more instruments, with statistically retained accuracy and precision. Ideally, one would develop a single calibration for any particular application, and move it indiscriminately across instruments and achieve identical analysis or prediction results. There are many technical aspects involved in such precision calibration transfer, related to the measuring instrument reproducibility and repeatability, the reference chemical values used for the calibration, the multivariate mathematics used for calibration, and sample presentation repeatability and reproducibility. Ideally, a multivariate model developed on a single instrument would provide a statistically identical analysis when used on other instruments following transfer. This paper reviews common calibration transfer techniques, mostly related to instrument differences, and the mathematics of the uncertainty between instruments when making spectroscopic measurements of identical samples. It does not specifically address calibration maintenance or reference laboratory differences.

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“…This approach was reported as effective for application of a narrow wavelength range to a transfer or target instrument with a significantly broader wavelength range. 50…”

Section: Mathematical Correction or Standardization Methodsmentioning

confidence: 99%

A Review of Calibration Transfer Practices and Instrument Differences in Spectroscopy

Workman

2017

Appl Spectrosc

148

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“…In chemometrics, perhaps the most popular technique in this CTM category is direct standardization (DS) and its variants 12,36,37,44 . In DS, one maps the target spectra onto the source spectra by a linear transformation matrix W that minimizes

{| | {bold-italicX}_{T} W - {bold-italicX}_{S} | |}_{2}

on a set of matched samples (i.e., calibration standards).…”

Section: Previous Workmentioning

confidence: 99%

“…In DS, one maps the target spectra onto the source spectra by a linear transformation matrix W that minimizes

{| | {bold-italicX}_{T} W - {bold-italicX}_{S} | |}_{2}

on a set of matched samples (i.e., calibration standards). Several variants of DS exist, for example, piecewise direct standardization (or PDS) or penalized/regularized versions that encourage certain properties such as smoothness and/or sparsity 44 . All these methods have been developed based on the intuition that matched samples should return equal (spectroscopic) signals when measured on different devices.…”

Section: Previous Workmentioning

confidence: 99%

A chemometrician's guide to transfer learning

Nikzad‐Langerodi

Andries

2021

Journal of Chemometrics

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Transfer learning (TL), the sub‐discipline of machine learning devoted to learning from different domains, has gained increasing attention over the past decade. With the current contribution, we aim at giving a concise overview on theory, concepts, and applications of TL from a chemometrician's perspective and draw some connections to previous work on calibration model updating/adaptation and calibration transfer. Furthermore, we provide a demonstration of the application of TL in analytical chemistry and discuss the benefits and challenges associate with its use for real‐world problems. We conclude the paper by discussing some open problems and by contemplating on future research directions.

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“…[24][25][26][27][28]38,42 This limits the benets of calibration transfer in terms of savings in time and resources. Many methods also have more than one 'tuning' parameter which must be optimised to get good results, [1][2][3]6,25,[29][30][31][32][33]43 which further increases the time burden of the method.…”

Section: Introductionmentioning

confidence: 99%