mdatools – R package for chemometrics

Kucheryavskiy, Sergey

doi:10.1016/j.chemolab.2020.103937

Cited by 194 publications

(99 citation statements)

References 4 publications

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“…Correlation plot was performed based on R package corrplot (Wei and Simko ). Savitzky–Golay filtering and smoothing was applied using the package mdatools (Kucheravitzky ). The quality of a prediction was expressed as R 2 , RMSE and ratio of prediction error to standard deviation (RPD) (Williams and Sobering ).…”

Section: Methodsmentioning

confidence: 99%

Performance of reflectance indices and of a handheld device for estimating in‐field the nitrogen status of grapevine leaves

Friedel

Hendgen

Stoll

et al. 2020

Australian Journal of Grape and Wine Research

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Background and Aims Optical leaf sensing of plant nitrogen (N) status enables fertilisation based on plant demand. The aim of this study was to assess the suitability of leaf reflectance indices and of a handheld device for the estimation of N and chlorophyll (Chl) in Vitis vinifera L. cv. Riesling. Methods and Results Riesling leaves from a long‐term fertilisation trial were analysed for nitrogen and pigments and their spectral reflectance in the Vis/near‐infrared range was recorded for two consecutive seasons. In the second season the leaves were also measured with a Chl fluorescence based portable device (Dualex). Published reflectance indices and fluorescence indices were regressed against the concentration of pigment and N. Temporal changes in the Chl/N ratio complicated the indirect assessment of N via Chl. Red edge inflection points and several three‐ to four‐waveband indices allowed for a good prediction of leaf N. Fluorescence indices allowed for reliable estimation of N and Chl. Conclusions While leaf pigments can be analysed by simple two‐band indices, accurate N estimation requires more complex indices such as three‐band indices or indices calculated from derivative spectra. Significance of the Study Data from this study will assist growers to monitor non‐destructively the spatial and temporal variability of grapevine N status and thereby, improve fertilisation.

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Section: Methodsmentioning

confidence: 99%

Performance of reflectance indices and of a handheld device for estimating in‐field the nitrogen status of grapevine leaves

Friedel

Hendgen

Stoll

et al. 2020

Australian Journal of Grape and Wine Research

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“…Principal-component analysis (PCA) was applied to detect outliers ( n = 3), which were excluded from further analysis. Partial least-squares discriminant analysis (PLS-DA) with full cross-validation was performed with the mdatools R package ( 40 ) to cluster samples with similar metabolite profiles according to the intervention, and the result was presented as a score plot. Corresponding loading plots showing the metabolites were used to identify components accounting for that discrimination.…”

Section: Methodsmentioning

confidence: 99%

Butyrate Producers as Potential Next-Generation Probiotics: Safety Assessment of the Administration of Butyricicoccus pullicaecorum to Healthy Volunteers

et al. 2018

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This study is the first to determine the safety and tolerance in humans of a butyrate-producing Clostridium cluster IV next-generation probiotic. Advances in gut microbiota research have triggered interest in developing colon butyrate producers as next-generation probiotics. Butyricicoccus pullicaecorum 25-3T is one such potential probiotic, with demonstrated safety in vitro as well as in animal models. Here, we produced an encapsulated B. pullicaecorum formulation that largely preserved its viability over an 8-month storage period at 4°C. Administration of this formulation to healthy volunteers allowed us to establish the intervention as safe and well tolerated. The probiotic intervention did not cause disruptive alterations in the composition or metabolic activity of health-associated microbiota. The results presented pave the way for the exploration of the impact of the strain on microbiota alterations in a clinical setting.

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“…MCR-ALS was performed once again by means of in-house code involving R software (version 4.0.2) (R Core Team, 2020) and the R package mdatools (Kucheryavskiy, 2020). The UV-vis spectra obtained on solutions with metal/ligand molar ratio 1:1 were analyzed by MCR-ALS technique.…”

Section: Mcr-als Resultsmentioning

confidence: 99%

Application of Chemometrics Tools to the Study of the Fe(III)–Tannic Acid Interaction

Berto

Alladio

2020

Front. Chem.

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Chemometric techniques were applied to the study of the interaction of iron(III) and tannic acid (TA). Modeling the interaction of Fe(III)–TA is a challenge, as can be the modeling of the metal complexation upon natural macromolecules without a well-defined molecular structure. The chemical formula for commercial TA is often given as C76H52O46, but in fact, it is a mixture of polygalloyl glucoses or polygalloyl quinic acid esters with the number of galloyl moieties per molecule ranging from 2 up to 12. Therefore, the data treatment cannot be based on just the stoichiometric approach. In this work, the redox behavior and the coordination capability of the TA toward Fe(III) were studied by UV-vis spectrophotometry and fluorescence spectroscopy. Multivariate Curve Resolution-Alternating Least Squares (MCR-ALS) and Parallel Factor Analysis (PARAFAC) were used for the data treatment, respectively. The pH range in which there is the redox stability of the system Fe(III)–TA was evaluated. The binding capability of TA toward Fe(III), the spectral features of coordination compounds, and the concentration profiles of the species in solution as a function of pH were defined. Moreover, the stability of the interaction between TA and Fe(III) was interpreted through the chemical models usually employed to depict the interaction of metal cations with humic substances and quantified using the concentration profiles estimated by MCR-ALS.

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mdatools – R package for chemometrics

Cited by 194 publications

References 4 publications

Performance of reflectance indices and of a handheld device for estimating in‐field the nitrogen status of grapevine leaves

Performance of reflectance indices and of a handheld device for estimating in‐field the nitrogen status of grapevine leaves

Butyrate Producers as Potential Next-Generation Probiotics: Safety Assessment of the Administration of Butyricicoccus pullicaecorum to Healthy Volunteers

Application of Chemometrics Tools to the Study of the Fe(III)–Tannic Acid Interaction

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