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  1. Article ; Online: Rapid detection and quantification of adulteration in saffron by excitation–emission matrix fluorescence combined with multi‐way chemometrics

    Chen, Yue / Wu, Hai‐Long / Wang, Tong / Wu, Juan‐Ni / Liu, Bing‐Bing / Ding, Yu‐Jie / Yu, Ru‐Qin

    Journal of the Science of Food and Agriculture. 2024 Feb., v. 104, no. 3 p.1391-1398

    2024  

    Abstract: BACKGROUND: Saffron has gained people's attention and love for its unique flavor and valuable edible value, but the problem of saffron adulteration in the market is serious. It is urgent for us to find a simple and rapid identification and quantitative ... ...

    Abstract BACKGROUND: Saffron has gained people's attention and love for its unique flavor and valuable edible value, but the problem of saffron adulteration in the market is serious. It is urgent for us to find a simple and rapid identification and quantitative estimation of adulteration in saffron. Therefore, excitation–emission matrix (EEM) fluorescence combined with multi‐way chemometrics was proposed for the detection and quantification of adulteration in saffron. RESULTS: The fluorescence composition analysis of saffron and saffron adulterants (safflower, marigold and madder) were accomplished by alternating trilinear decomposition (ATLD) algorithm. ATLD and two‐dimensional principal component analysis combined with k‐nearest neighbor (ATLD‐kNN and 2DPCA‐kNN) and ATLD combined with data‐driven soft independent modeling of class analogies (ATLD‐DD‐SIMCA) were applied to rapid detection of adulteration in saffron. 2DPCA‐kNN and ATLD‐DD‐SIMCA methods were adopted for the classification of chemical EEM data, first with 100% correct classification rate. The content of adulteration of adulterated saffron was predicted by the N‐way partial least squares regression (N‐PLS) algorithm. In addition, new samples were correctly classified and the adulteration level in adulterated saffron was estimated semi‐quantitatively, which verifies the reliability of these models. CONCLUSION: ATLD‐DD‐SIMCA and 2DPCA‐kNN are recommended methods for the classification of pure saffron and adulterated saffron. The N‐PLS algorithm shows potential in prediction of adulteration levels. These methods are expected to solve more complex problems in food authenticity. © 2023 Society of Chemical Industry.
    Keywords Carthamus tinctorius ; Rubia ; adulterated products ; agriculture ; algorithms ; chemometrics ; flavor ; fluorescence ; markets ; prediction ; principal component analysis ; product authenticity ; rapid methods ; saffron
    Language English
    Dates of publication 2024-02
    Size p. 1391-1398.
    Publishing place John Wiley & Sons, Ltd.
    Document type Article ; Online
    Note JOURNAL ARTICLE
    ZDB-ID 184116-6
    ISSN 1097-0010 ; 0022-5142
    ISSN (online) 1097-0010
    ISSN 0022-5142
    DOI 10.1002/jsfa.13028
    Database NAL-Catalogue (AGRICOLA)

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  2. Article ; Online: Rapid detection and quantification of adulteration in saffron by excitation-emission matrix fluorescence combined with multi-way chemometrics.

    Chen, Yue / Wu, Hai-Long / Wang, Tong / Wu, Juan-Ni / Liu, Bing-Bing / Ding, Yu-Jie / Yu, Ru-Qin

    Journal of the science of food and agriculture

    2023  Volume 104, Issue 3, Page(s) 1391–1398

    Abstract: Background: Saffron has gained people's attention and love for its unique flavor and valuable edible value, but the problem of saffron adulteration in the market is serious. It is urgent for us to find a simple and rapid identification and quantitative ... ...

    Abstract Background: Saffron has gained people's attention and love for its unique flavor and valuable edible value, but the problem of saffron adulteration in the market is serious. It is urgent for us to find a simple and rapid identification and quantitative estimation of adulteration in saffron. Therefore, excitation-emission matrix (EEM) fluorescence combined with multi-way chemometrics was proposed for the detection and quantification of adulteration in saffron.
    Results: The fluorescence composition analysis of saffron and saffron adulterants (safflower, marigold and madder) were accomplished by alternating trilinear decomposition (ATLD) algorithm. ATLD and two-dimensional principal component analysis combined with k-nearest neighbor (ATLD-kNN and 2DPCA-kNN) and ATLD combined with data-driven soft independent modeling of class analogies (ATLD-DD-SIMCA) were applied to rapid detection of adulteration in saffron. 2DPCA-kNN and ATLD-DD-SIMCA methods were adopted for the classification of chemical EEM data, first with 100% correct classification rate. The content of adulteration of adulterated saffron was predicted by the N-way partial least squares regression (N-PLS) algorithm. In addition, new samples were correctly classified and the adulteration level in adulterated saffron was estimated semi-quantitatively, which verifies the reliability of these models.
    Conclusion: ATLD-DD-SIMCA and 2DPCA-kNN are recommended methods for the classification of pure saffron and adulterated saffron. The N-PLS algorithm shows potential in prediction of adulteration levels. These methods are expected to solve more complex problems in food authenticity. © 2023 Society of Chemical Industry.
    MeSH term(s) Humans ; Crocus/chemistry ; Reproducibility of Results ; Chemometrics ; Food Contamination/analysis ; Food ; Least-Squares Analysis
    Language English
    Publishing date 2023-10-18
    Publishing country England
    Document type Journal Article
    ZDB-ID 184116-6
    ISSN 1097-0010 ; 0022-5142
    ISSN (online) 1097-0010
    ISSN 0022-5142
    DOI 10.1002/jsfa.13028
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Book ; Online: t-SMILES

    Wu, Juan-Ni / Wang, Tong / Chen, Yue / Tang, Li-Juan / Wu, Hai-Long / Yu, Ru-Qin

    A Scalable Fragment-based Molecular Representation Framework for De Novo Molecule Generation

    2023  

    Abstract: Effective representation of molecules is a crucial factor affecting the performance of artificial intelligence models. This study introduces a flexible, fragment-based, multiscale molecular representation framework called t-SMILES (tree-based SMILES) ... ...

    Abstract Effective representation of molecules is a crucial factor affecting the performance of artificial intelligence models. This study introduces a flexible, fragment-based, multiscale molecular representation framework called t-SMILES (tree-based SMILES) with three code algorithms: TSSA (t-SMILES with Shared Atom), TSDY (t-SMILES with Dummy Atom) and TSID (t-SMILES with ID). It describes molecules using SMILES-type strings obtained by performing a breadth-first search on a full binary tree formed from a fragmented molecular graph. Systematic evaluations using JTVAE, BRICS, MMPA, and Scaffold show the feasibility to construct a multi-code molecular description system, where various descriptions complement each other, enhancing the overall performance. Additionally, it exhibits impressive performance on low-resource datasets, whether the model is original, data augmented, or pre-training fine-tuned. It significantly outperforms classical SMILES, DeepSMILES, SELFIES and baseline models in goal-directed tasks. Furthermore, it surpasses start-of-the-art fragment, graph and SMILES based approaches on ChEMBL, Zinc, and QM9.
    Keywords Computer Science - Machine Learning ; Computer Science - Artificial Intelligence ; Quantitative Biology - Biomolecules
    Subject code 006
    Publishing date 2023-01-04
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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