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  1. Book ; Online: Chemometrics-based Spectroscopy for Pharmaceutical and Biomedical Analysis

    Vu Dang, Hoang / Marini, Federico

    2019  

    Keywords Science: general issues ; chemometrics ; spectra ; wavelet transform ; pharmaceutical analysis ; biomedical analysis
    Size 1 electronic resource (177 pages)
    Publisher Frontiers Media SA
    Document type Book ; Online
    Note English ; Open Access
    HBZ-ID HT021230796
    ISBN 9782889458455 ; 2889458458
    Database ZB MED Catalogue: Medicine, Health, Nutrition, Environment, Agriculture

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  2. Article ; Online: Characterization of the aroma profile of edible flowers using HS-SPME/GC-MS and chemometrics.

    Giannetti, Vanessa / Biancolillo, Alessandra / Marini, Federico / Boccacci Mariani, Maurizio / Livi, Greta

    Food research international (Ottawa, Ont.)

    2024  Volume 178, Page(s) 114001

    Abstract: In recent years the consumption of edible flowers has gained new popularity, and their use seems destined to grow thanks to their potential as functional elements and their ability to impart aroma to traditional foods. In this study, the volatile profile ...

    Abstract In recent years the consumption of edible flowers has gained new popularity, and their use seems destined to grow thanks to their potential as functional elements and their ability to impart aroma to traditional foods. In this study, the volatile profile of several edible flowers was investigated to identify characteristic compounds to be used as product markers. 85 samples belonging to four cultivars were analyzed by HS-SPME/GC-MS. A PLS-DA was used to build a model capable of differentiating the investigated classes. The resulting model correctly predicted over 95% of the validation samples, highlighting a significant difference between the four types of edible flowers. The VIP analysis highlighted 29 compounds relevant for the characterization of different flowers, many of which were biologically active. The study aims to broaden the framework of objectively measurable tools useful for enhancing the qualitative peculiarity of one product compared to another and offering growth opportunities to emerging food chains.
    MeSH term(s) Gas Chromatography-Mass Spectrometry/methods ; Odorants/analysis ; Solid Phase Microextraction/methods ; Chemometrics ; Volatile Organic Compounds/analysis ; Flowers/chemistry
    Chemical Substances Volatile Organic Compounds
    Language English
    Publishing date 2024-01-09
    Publishing country Canada
    Document type Journal Article
    ZDB-ID 1111695-x
    ISSN 1873-7145 ; 0963-9969
    ISSN (online) 1873-7145
    ISSN 0963-9969
    DOI 10.1016/j.foodres.2024.114001
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Bonn / Germany

    Z 2972: Show issues

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  3. Article ; Online: Class modelling by Soft Independent Modelling of Class Analogy: why, when, how? A tutorial.

    Vitale, Raffaele / Cocchi, Marina / Biancolillo, Alessandra / Ruckebusch, Cyril / Marini, Federico

    Analytica chimica acta

    2023  Volume 1270, Page(s) 341304

    Abstract: This article contains a comprehensive tutorial on classification by means of Soft Independent Modelling of Class Analogy (SIMCA). Such a tutorial was conceived in an attempt to offer pragmatic guidelines for a sensible and correct utilisation of this ... ...

    Abstract This article contains a comprehensive tutorial on classification by means of Soft Independent Modelling of Class Analogy (SIMCA). Such a tutorial was conceived in an attempt to offer pragmatic guidelines for a sensible and correct utilisation of this tool as well as answers to three basic questions: "why employing SIMCA?", "when employing SIMCA?" and "how employing/not employing SIMCA?". With this purpose in mind, the following points are here addressed: i) the mathematical and statistical fundamentals of the SIMCA approach are presented; ii) distinct variants of the original SIMCA algorithm are thoroughly described and compared in two different case-studies; iii) a flowchart outlining how to fine-tune the parameters of a SIMCA model for achieving an optimal performance is provided; iv) figures of merit and graphical tools for SIMCA model assessment are illustrated and v) computational details and rational suggestions about SIMCA model validation are given. Moreover, a novel Matlab toolbox, which encompasses routines and functions for running and contrasting all the aforementioned SIMCA versions is also made available.
    Language English
    Publishing date 2023-05-19
    Publishing country Netherlands
    Document type Journal Article ; Review
    ZDB-ID 1483436-4
    ISSN 1873-4324 ; 0003-2670
    ISSN (online) 1873-4324
    ISSN 0003-2670
    DOI 10.1016/j.aca.2023.341304
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article: Coupling of NIR Spectroscopy and Chemometrics for the Quantification of Dexamethasone in Pharmaceutical Formulations.

    Biancolillo, Alessandra / Scappaticci, Claudia / Foschi, Martina / Rossini, Claudia / Marini, Federico

    Pharmaceuticals (Basel, Switzerland)

    2023  Volume 16, Issue 2

    Abstract: Counterfeit or substandard drugs are pharmaceutical formulations in which the active pharmaceutical ingredients (APIs) have been replaced or ingredients do not comply with the drug leaflet. With the outbreak of the COVID-19 pandemic, fraud associated ... ...

    Abstract Counterfeit or substandard drugs are pharmaceutical formulations in which the active pharmaceutical ingredients (APIs) have been replaced or ingredients do not comply with the drug leaflet. With the outbreak of the COVID-19 pandemic, fraud associated with the preparation of substandard or counterfeit drugs is expected to grow, undermining health systems already weakened by the state of emergency. Analytical chemistry plays a key role in tackling this problem, and in implementing strategies that permit the recognition of uncompliant drugs. In light of this, the present work represents a feasibility study for the development of a NIR-based tool for the quantification of dexamethasone in mixtures of excipients (starch and lactose). Two different regression strategies were tested. The first, based on the coupling of NIR spectra and Partial Least Squares (PLS) provided good results (root mean square error in prediction (RMSEP) of 720 mg/kg), but the most accurate was the second, a strategy exploiting sequential preprocessing through orthogonalization (SPORT), which led (on the external set of mixtures) to an R
    Language English
    Publishing date 2023-02-16
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2193542-7
    ISSN 1424-8247
    ISSN 1424-8247
    DOI 10.3390/ph16020309
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: Detection and Quantification of Alprazolam Added to Long Drinks by Near Infrared Spectroscopy and Chemometrics.

    Scappaticci, Claudia / Spera, Stella / Biancolillo, Alessandra / Marini, Federico

    Molecules (Basel, Switzerland)

    2022  Volume 27, Issue 19

    Abstract: In the present work, a fast, relatively cheap, and green analytical strategy to identify and quantify the fraudulent (or voluntary) addition of a drug (alprazolam, the API of ... ...

    Abstract In the present work, a fast, relatively cheap, and green analytical strategy to identify and quantify the fraudulent (or voluntary) addition of a drug (alprazolam, the API of Xanax
    MeSH term(s) Alprazolam ; Chemometrics ; Discriminant Analysis ; Least-Squares Analysis ; Spectroscopy, Near-Infrared/methods
    Chemical Substances Alprazolam (YU55MQ3IZY)
    Language English
    Publishing date 2022-09-28
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 1413402-0
    ISSN 1420-3049 ; 1431-5165 ; 1420-3049
    ISSN (online) 1420-3049
    ISSN 1431-5165 ; 1420-3049
    DOI 10.3390/molecules27196420
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.MO 81: Show issues

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  6. Article ; Online: Preprocessing NIR Spectra for Aquaphotomics.

    Roger, Jean-Michel / Mallet, Alexandre / Marini, Federico

    Molecules (Basel, Switzerland)

    2022  Volume 27, Issue 20

    Abstract: Even though NIR spectroscopy is based on the Beer-Lambert law, which clearly relates the concentration of the absorbing elements with the absorbance, the measured spectra are subject to spurious signals, such as additive and multiplicative effects. The ... ...

    Abstract Even though NIR spectroscopy is based on the Beer-Lambert law, which clearly relates the concentration of the absorbing elements with the absorbance, the measured spectra are subject to spurious signals, such as additive and multiplicative effects. The use of NIR spectra, therefore, requires a preprocessing step. This article reviews the main preprocessing methods in the light of aquaphotomics. Simple methods for visualizing the spectra are proposed in order to guide the user in the choice of the best preprocessing. The most common chemometrics preprocessing are presented and illustrated by three real datasets. Some preprocessing aims to produce a spectrum as close as possible to the absorbance that would have been measured under ideal conditions and is very useful for the establishment of an aquagram. Others, dedicated to the improvement of the resolution of the spectra, are very useful for the identification of the peaks. Finally, special attention is given to the problem of reducing multiplicative effects and to the potential pitfalls of some very popular methods in chemometrics. Alternatives proposed in recent papers are presented.
    MeSH term(s) Spectroscopy, Near-Infrared/methods
    Language English
    Publishing date 2022-10-11
    Publishing country Switzerland
    Document type Journal Article ; Review
    ZDB-ID 1413402-0
    ISSN 1420-3049 ; 1431-5165 ; 1420-3049
    ISSN (online) 1420-3049
    ISSN 1431-5165 ; 1420-3049
    DOI 10.3390/molecules27206795
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.MO 81: Show issues

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  7. Article ; Online: N-CovSel, a new strategy for feature selection in N-way data.

    Biancolillo, Alessandra / Roger, Jean-Michel / Marini, Federico

    Analytica chimica acta

    2022  Volume 1231, Page(s) 340433

    Abstract: In data analysis, how to select meaningful variables is a hot and wide-debated topic, and several variable selection (or feature reduction) approaches have been proposed in the literature. Although feature selection methods are numerous, most of them are ...

    Abstract In data analysis, how to select meaningful variables is a hot and wide-debated topic, and several variable selection (or feature reduction) approaches have been proposed in the literature. Although feature selection methods are numerous, most of them are suitable for data matrices, but not for higher order structures. This is mainly due to the fact the assessment of the relevancy of variables in a multi-way context has not been extensively discussed. To the best of our knowledge, among variable selection approaches developed for standard 2-way data arrays, only VIP analysis and selectivity ratio have been extended to higher-order structures. This aspect is not given by an irrelevance of the topic; on the contrary, the possibility of selecting information in a complex data set such as a multi-way structure is crucial. In the light of these considerations, the present paper discusses a feature selection strategy for N-way data based on the Covariance Selection (CovSel) approach, thus called N-CovSel. This method allows the selection of features of different dimensionality (from 1- up to (N-1)-way), depending on the nature of the original data array. The novel method has been applied on a simulated data set, in order to inspect its ability in selecting features compatible with the ground truth of the system, and on a real data set. In both cases, N-CovSel has demonstrated to be able to select meaningful features. Eventually, different strategies for the further analysis of the selected features have been proposed; some, based on sequential multi-block methods, providing a further data reduction, and some, N-PLS-based, respecting the multi-way nature of the data.
    MeSH term(s) Least-Squares Analysis ; Chemometrics
    Language English
    Publishing date 2022-09-24
    Publishing country Netherlands
    Document type Journal Article
    ZDB-ID 1483436-4
    ISSN 1873-4324 ; 0003-2670
    ISSN (online) 1873-4324
    ISSN 0003-2670
    DOI 10.1016/j.aca.2022.340433
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  8. Article: Single-drop technique for lactose prediction in dry milk on metallic surfaces: Comparison of Raman, FT – NIR, and FT – MIR spectral imaging

    Caponigro, Vicky / Marini, Federico / Scannell, Amalia G.M. / Gowen, Aoife A.

    Food control. 2023 Feb., v. 144

    2023  

    Abstract: This study applies the single drop techniques to compare the efficacy of Raman, FT – NIR, and FT-MIR spectral imaging to quantify lactose concentration in dried whole milk on different metallic surfaces. Drying the samples avoids degradation problems ... ...

    Abstract This study applies the single drop techniques to compare the efficacy of Raman, FT – NIR, and FT-MIR spectral imaging to quantify lactose concentration in dried whole milk on different metallic surfaces. Drying the samples avoids degradation problems such as water evaporation or oil degradation and scattering due to micelles. Spectral imaging techniques minimise sampling issues while also describing the sample spatial variation. The mean spectra of pre-processed images were used to build PLS regression models to predict lactose concentration. Raman, FT – NIR (5600–3730 cm⁻¹), FT–MIR (3533–600 cm⁻¹) models and the model obtained using the fusion of the three ranges were built independently and compared. This study confirms that is possible to quantify lactose rapidly using spectral imaging without adding standard references: the minimum RMSEP = 2.8 mg/mL (R² = 0.98) was achieved with FT – MIR spectral imaging.
    Keywords dried milk ; evaporation ; food safety ; lactose ; micelles ; milk ; models ; oils ; prediction
    Language English
    Dates of publication 2023-02
    Publishing place Elsevier Ltd
    Document type Article
    ZDB-ID 1027805-9
    ISSN 0956-7135
    ISSN 0956-7135
    DOI 10.1016/j.foodcont.2022.109351
    Database NAL-Catalogue (AGRICOLA)

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    In stock of ZB MED Bonn / Germany

    Z 5255: Show issues

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  9. Article ; Online: Occurrence and congener profiles of dioxins (PCDDs), furans (PCDFs) and polychlorinated biphenyls (PCBs) in ovine and caprine milk samples collected in a very polluted site in Central Italy

    Castellani, Federica / Marini, Federico / Simonetti, Giulia / Protano, Carmela / Fabiani, Leila / Manzoli, Lamberto / Vitali, Matteo

    Food Additives & Contaminants: Part A. 2023 Mar. 4, v. 40, no. 3 p.415-424

    2023  

    Abstract: Concentrations of 7 polychlorinated dibenzo-p-dioxins (PCDDs), 10 polychlorinated dibenzofurans (PCDFs) and 18 polychlorinated biphenyls (PCBs), including 12 dioxin-like (DL-PCBs) and 6 non-dioxin-like PCBs (NDL-PCBs) were measured in 16 ovine and ... ...

    Abstract Concentrations of 7 polychlorinated dibenzo-p-dioxins (PCDDs), 10 polychlorinated dibenzofurans (PCDFs) and 18 polychlorinated biphenyls (PCBs), including 12 dioxin-like (DL-PCBs) and 6 non-dioxin-like PCBs (NDL-PCBs) were measured in 16 ovine and caprine milk samples collected in the territory of Bussi sul Tirino, central Italy, a Site of National Interest (SNI) due to its high and widespread environmental pollution. All the analyzed samples were compliant with the maximum levels fixed by Commission Regulation (EU) 1259/2011 for the content of PCDD/Fs and the sum of PCDD/Fs and DL-PCBs. In two cases, contamination levels of the sum of PCDD/Fs and DL-PCBs were higher than the action levels fixed by EU Recommendation 663/2014. The statistical analysis, performed by Principal Component Analysis (PCA), revealed that the differences in contamination profiles of the different milk samples were independent of the distance of the farms from the Bussi illegal landfill but likely related to local emission sources influencing the exposure to POPs of studied animals.
    Keywords furans ; goat milk ; landfills ; milk ; pollution ; polychlorinated biphenyls ; polychlorinated dibenzodioxins ; polychlorinated dibenzofurans ; principal component analysis ; sheep ; Italy ; Dioxins ; PCBs ; illegal waste disposal ; food contamination
    Language English
    Dates of publication 2023-0304
    Size p. 415-424.
    Publishing place Taylor & Francis
    Document type Article ; Online
    ZDB-ID 2462951-0
    ISSN 1944-0057 ; 1944-0049
    ISSN (online) 1944-0057
    ISSN 1944-0049
    DOI 10.1080/19440049.2023.2173811
    Database NAL-Catalogue (AGRICOLA)

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  10. Article: Editorial: Novel Applications of Chemometrics in Analytical Chemistry and Chemical Process Industry.

    Biancolillo, Alessandra / D'Archivio, Angelo Antonio / Marini, Federico / Vitale, Raffaele

    Frontiers in chemistry

    2022  Volume 10, Page(s) 926309

    Language English
    Publishing date 2022-05-17
    Publishing country Switzerland
    Document type Editorial
    ZDB-ID 2711776-5
    ISSN 2296-2646
    ISSN 2296-2646
    DOI 10.3389/fchem.2022.926309
    Database MEDical Literature Analysis and Retrieval System OnLINE

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