Evaluation of analytical figures of merit when multivariate calibration is employed in atomic spectrometry

Carballo-Paradelo, S.; Terán-Baamonde, J.; Carlosena, A.; Soto-Ferreiro, R. M.; Prada‐Rodríguez, D.

doi:10.1039/c3ja50051a

Cited by 2 publications

(2 citation statements)

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“…[39,47] Final choices however were guided by minimization of the rootmean-square error of prediction (RMSEP) and the principles of parsimony, where appropriate. [36,46,[48][49][50] Hotelling's T 2 and Q residuals were used to explore potential calibration outliers. [50] One-class classification (OCC) algorithms, including isolation forest, [51] robust covariance, [52] and local outlier factor (LOF), [53] were used for assessing the influence of anomaly detection on the distribution of prediction results of the unknown service samples.…”

Section: Multivariate Analysismentioning

confidence: 99%

“…[36,46,[48][49][50] Hotelling's T 2 and Q residuals were used to explore potential calibration outliers. [50] One-class classification (OCC) algorithms, including isolation forest, [51] robust covariance, [52] and local outlier factor (LOF), [53] were used for assessing the influence of anomaly detection on the distribution of prediction results of the unknown service samples. The same calibration standards used to build the PLS-R models were also used to train the respective OCC methods.…”

Section: Multivariate Analysismentioning

confidence: 99%

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Fentanyl detection and quantification using portable Raman spectroscopy in community drug checking

Gozdzialski

Ramsay

Larnder

et al. 2021

J Raman Spectroscopy

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Community-based drug checking has emerged as a harm reduction practice aimed at people who use drugs. Using a portable Raman spectrometer and the statistical method of partial least squares regression, a model was developed to quantify fentanyl in both powder binary mixtures and more complex ternary mixtures. The model was then applied to samples collected over a 2-year period while operating the drug checking service. As an unpredictable drug supply will always pose a risk for quantification with portable drug checking technologies, we implement check steps that guide the harm reduction decisions and conversations surrounding quantitative results.

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Section: Multivariate Analysismentioning

confidence: 99%

Section: Multivariate Analysismentioning

confidence: 99%

Fentanyl detection and quantification using portable Raman spectroscopy in community drug checking

Gozdzialski

Ramsay

Larnder

et al. 2021

J Raman Spectroscopy

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Determination of⁶Li and⁷Li abundances by inductively coupled plasma-optical emission spectrometry combined with derivative spectroscopy, multivariate curve resolution and multivariate calibration methods

Zolfonoun

2015

J. Anal. At. Spectrom.

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abundances by inductively coupled plasma-optical emission spectrometry combined with derivative spectroscopy, multivariate curve resolution and multivariate calibration methods Ehsan ZolfonounA rapid and reliable method for the determination of 6 Li and 7 Li abundances by inductively coupled plasmaoptical emission spectrometry coupled with derivative spectroscopy, multivariate curve resolution and multivariate calibration methods is reported. By evaluation of emission lines of lithium, it was found that the resonance line at 670.784 nm provides the greatest isotopic splitting between 6 Li and 7 Li. After recording the emission spectra in the range of 670.712-670.898, the quantification of 6 Li and 7 Li abundances was performed with the aid of derivative spectroscopy, MCR-ALS and PLS methods. The performance of the proposed methods was tested by the determination of 6 Li and 7 Li abundances in synthetic mixtures. The obtained results showed that the proposed approach is suitable for the determination of lithium isotopes.

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Evaluation of analytical figures of merit when multivariate calibration is employed in atomic spectrometry

Cited by 2 publications

References 23 publications

Fentanyl detection and quantification using portable Raman spectroscopy in community drug checking

Fentanyl detection and quantification using portable Raman spectroscopy in community drug checking

Determination of⁶Li and⁷Li abundances by inductively coupled plasma-optical emission spectrometry combined with derivative spectroscopy, multivariate curve resolution and multivariate calibration methods

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Evaluation of analytical figures of merit when multivariate calibration is employed in atomic spectrometry

Cited by 2 publications

References 23 publications

Fentanyl detection and quantification using portable Raman spectroscopy in community drug checking

Fentanyl detection and quantification using portable Raman spectroscopy in community drug checking

Determination of6Li and7Li abundances by inductively coupled plasma-optical emission spectrometry combined with derivative spectroscopy, multivariate curve resolution and multivariate calibration methods

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Product

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Determination of⁶Li and⁷Li abundances by inductively coupled plasma-optical emission spectrometry combined with derivative spectroscopy, multivariate curve resolution and multivariate calibration methods