Development, validation and data quality assurance of screening methods: A case study

Galarini, Roberta; Buratti, Roberta; Fioroni, Laura; Contiero, Lidia; Lega, Francesca

doi:10.1016/j.aca.2011.05.008

Cited by 20 publications

(14 citation statements)

References 30 publications

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“…Most of the publications have a section on validation of the method, which is of diverse nature, and generally limited to reporting a certain metric on the performance of the classification algorithm (Galarini et al, 2011;Goodacre et al, 2007;Riedl et al, 2015;Trullols et al, 2004), and possibly incomplete. However, if a multivariate classification method is to be used as a reliable screening or confirmatory method for food/feed producers and/or service laboratories, a higher level of validation is pivotal (van der Voet et al, 1999;Esslinger et al, 2014).…”

Section: Introductionmentioning

confidence: 99%

Validation of multivariate classification methods using analytical fingerprints – concept and case study on organic feed for laying hens

Alewijn

Voet

Ruth

2016

Journal of Food Composition and Analysis

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Please cite this article as: Alewijn, Martin., van der Voet, Hilko., & van Ruth, Saskia., Validation of multivariate classification methods using analytical fingerprints − concept and case study on organic feed for laying hens.Journal of Food Composition and Analysis http://dx. 2Highlights  A validation procedure for multivariate classification methods is proposed  Combined validation of sample set composition, analytical method and performance  Class probability scores give more performance insight than classification results  Future correct classification rate derived from combined probability distributions  A case study on organic feed shows the new validation approach in practice AbstractMultivariate classification methods based on analytical fingerprints have found many applications in the food and feed area, but practical applications are still scarce due to a lack of a generally accepted validation procedure. This paper proposes a new approach for validation of this type of methods. A part of the validation procedure requires a description of qualitative aspects: the method's goal and purpose and adequateness of the sample sets used. The required quantitative performance is assessed from probabilistic data. Probability distributions are generalized using kernel density estimates, which allow meaningful interpolation and direct comparison and combination of different distributions. We propose inclusion of a permutation test, and provide suggestions for the assessment of the analytical repeatability in the method's probabilistic units. The latter can serve as a quality control measure. For assessment of the method's overall performance, we propose to apply the combined cross validation and external validation set probability distributions in order to obtain the best estimate for the method's performance on future samples. Qualitative and quantitative aspects are to be combined into a validation dossier stating performance for a well-defined purpose and scope. The proposed validation approach is applied to a case study: a binary classification discriminating organic from conventional laying hen feed based on fatty acid profiling that is essential to ensure the organic status of eggs for human consumption. For this case study, an expected accuracy for organic feed recognition of 96% is obtained for an explicitly defined scope.

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Section: Introductionmentioning

confidence: 99%

Validation of multivariate classification methods using analytical fingerprints – concept and case study on organic feed for laying hens

Alewijn

Voet

Ruth

2016

Journal of Food Composition and Analysis

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“…To this end, for each matrix two samples were inserted in each analytical batch: QC neg and QC pos, which were respectively, a blank sample and the same spiked with sulfapyridine (Galarini et al, 2011). The added concentrations were: 20 mg kg À1 for muscle/ eggs/milk, 10 mg kg À1 for honey and 2 mg kg À1 for feed.…”

Section: Quality Assurancementioning

confidence: 99%

“…However this Decision was especially addressed to quantitative physiochemical analytical procedures and therefore the Guidelines of the Community Reference Laboratories (CRLs) and other literature sources were also followed (Community Reference Laboratories Residues, 2010; Galarini, Buratti, Fioroni, Contiero, & Lega, 2011;Stolker, 2012).…”

Section: Validation Studymentioning

confidence: 99%

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Development and validation of a new qualitative ELISA screening for multiresidue detection of sulfonamides in food and feed

Galarini

Diana²,

Moretti

et al. 2014

Food Control

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“…In this study, an enzymatic sensor was applied as a qualitative screening assay to detect PDE5 inhibitors in sex‐enhancement products. This biological‐effect‐based assay employs fluorescence detection and is based on measuring inhibition of PDE5 activity, a pharmacological mechanism shared among the adulterants.…”

Section: Introductionmentioning

confidence: 99%

Phosphodiesterase (PDE5) inhibition assay for rapid detection of erectile dysfunction drugs and analogs in sexual enhancement products

Santillo

Mapa

2018

Drug Testing and Analysis

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Products marketed as dietary supplements for sexual enhancement are frequently adulterated with phosphodiesterase-5 (PDE5) inhibitors, which are erectile dysfunction drugs or their analogs that can cause adverse health effects. Due to widespread adulteration, a rapid screening assay was developed to detect PDE5 inhibitors in adulterated products. The assay employs fluorescence detection and is based on measuring inhibition of PDE5 activity, the pharmacological mechanism shared among the adulterants. Initially, the assay reaction scheme was established and characterized, followed by analysis of 9 representative PDE5 inhibitors (IC , 0.4-4.0 ng mL ), demonstrating sensitive detection in matrix-free solutions. Next, dietary supplements serving as matrix blanks (n = 25) were analyzed to determine matrix interference and establish a threshold value; there were no false positives. Finally, matrix blanks were spiked with 9 individual PDE5 inhibitors, along with several mixtures. All 9 adulterants were successfully detected (≤ 5 % false negative rate; n = 20) at a concentration of 1.00 mg g , which is over 5 times lower than concentrations commonly encountered in adulterated products. A major distinction of the PDE5 inhibition assay is the ability to detect adulterants without prior knowledge of their chemical structures, demonstrating a broad-based detection capability that can address a continuously evolving threat of new adulterants. The PDE5 inhibition assay can analyze over 40 samples simultaneously within 15 minutes and involves a single incubation step and simple data analysis, all of which are advantageous for combating the widespread adulteration of sex-enhancement products.

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Development, validation and data quality assurance of screening methods: A case study

Cited by 20 publications

References 30 publications

Validation of multivariate classification methods using analytical fingerprints – concept and case study on organic feed for laying hens

Validation of multivariate classification methods using analytical fingerprints – concept and case study on organic feed for laying hens

Development and validation of a new qualitative ELISA screening for multiresidue detection of sulfonamides in food and feed

Phosphodiesterase (PDE5) inhibition assay for rapid detection of erectile dysfunction drugs and analogs in sexual enhancement products

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