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  1. Article ; Online: Rational In Silico Design of Molecularly Imprinted Polymers

    Soumya Rajpal / Prashant Mishra / Boris Mizaikoff

    International Journal of Molecular Sciences, Vol 24, Iss 6785, p

    Current Challenges and Future Potential

    2023  Volume 6785

    Abstract: The rational design of molecularly imprinted polymers has evolved along with state-of-the-art experimental imprinting strategies taking advantage of sophisticated computational tools. In silico methods enable the screening and simulation of innovative ... ...

    Abstract The rational design of molecularly imprinted polymers has evolved along with state-of-the-art experimental imprinting strategies taking advantage of sophisticated computational tools. In silico methods enable the screening and simulation of innovative polymerization components and conditions superseding conventional formulations. The combined use of quantum mechanics, molecular mechanics, and molecular dynamics strategies allows for macromolecular modelling to study the systematic translation from the pre- to the post-polymerization stage. However, predictive design and high-performance computing to advance MIP development are neither fully explored nor practiced comprehensively on a routine basis to date. In this review, we focus on different steps along the molecular imprinting process and discuss appropriate computational methods that may assist in optimizing the associated experimental strategies. We discuss the potential, challenges, and limitations of computational approaches including ML/AI and present perspectives that may guide next-generation rational MIP design for accelerating the discovery of innovative molecularly templated materials.
    Keywords molecularly imprinted polymers ; MIP ; computational design ; molecular dynamics ; quantum mechanics ; polymer simulations ; Biology (General) ; QH301-705.5 ; Chemistry ; QD1-999
    Language English
    Publishing date 2023-04-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  2. Article ; Online: Sensing Liquid- and Gas-Phase Hydrocarbons via Mid-Infrared Broadband Femtosecond Laser Source Spectroscopy

    Michael Hlavatsch / Andrea Teuber / Max Eisele / Boris Mizaikoff

    ACS Measurement Science Au, Vol 3, Iss 6, Pp 452-

    2023  Volume 458

    Keywords Analytical chemistry ; QD71-142
    Language English
    Publishing date 2023-10-01T00:00:00Z
    Publisher American Chemical Society
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  3. Article ; Online: Beta-Cyclodextrin-Decorated Magnetic Activated Carbon as a Sorbent for Extraction and Enrichment of Steroid Hormones (Estrone, β-Estradiol, Hydrocortisone and Progesterone) for Liquid Chromatographic Analysis

    Anele Mpupa / Azile Nqombolo / Boris Mizaikoff / Philiswa Nosizo Nomngongo

    Molecules, Vol 27, Iss 248, p

    2022  Volume 248

    Abstract: A β-cyclodextrin-decorated magnetic activated carbon adsorbent was prepared and characterized using various analytical techniques (X-ray diffraction (XRD), scanning electron microscopy–electron diffraction spectroscopy (SEM-EDS) and transmission electron ...

    Abstract A β-cyclodextrin-decorated magnetic activated carbon adsorbent was prepared and characterized using various analytical techniques (X-ray diffraction (XRD), scanning electron microscopy–electron diffraction spectroscopy (SEM-EDS) and transmission electron microscopy (TEM)), and the adsorbent was used in the development of a magnetic solid-phase microextraction (MSPE) method for the preconcentration of estrone, β-estradiol, hydrocortisone and progesterone in wastewater and river water samples. This method was optimized using the central composite design in order to determine the experimental parameters affecting the extraction procedure. The quantification of hormones was achieved using high-performance liquid chromatography equipped with a photodiode array detector (HPLC-DAD). Under optimum conditions, the linearity ranged from 0.04 to 300 µg L −1 with a correlation of determinations of 0.9969–0.9991. The limits of detection and quantification were between 0.01–0.03 and 0.033–0.1 µg L −1 , with intraday and interday precisions at 1.1–3.4 and 3.2–4.2. The equilibrium data were best described by the Langmuir isotherm model, and high adsorption capacities (217–294 mg g −1 ) were obtained. The developed procedure demonstrated high potential as an effective technique for use in wastewater samples without significant interferences, and the adsorbent could be reused up to eight times.
    Keywords magnetic solid phase extraction ; progesterone ; hydrocortisone ; estrone ; β-estradiol ; wastewater ; Organic chemistry ; QD241-441
    Subject code 333
    Language English
    Publishing date 2022-12-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  4. Article ; Online: Extracting and Analyzing Pyrrolizidine Alkaloids in Medicinal Plants

    Thomas Kopp / Mona Abdel-Tawab / Boris Mizaikoff

    Toxins, Vol 12, Iss 320, p

    A Review

    2020  Volume 320

    Abstract: Pyrrolizidine alkaloids (PAs) are distributed in plant families of Asteraceae , Boraginaceae, and Fabaceae and serve in the chemical defense mechanism against herbivores. However, they became a matter of concern due to their toxicity associated with the ... ...

    Abstract Pyrrolizidine alkaloids (PAs) are distributed in plant families of Asteraceae , Boraginaceae, and Fabaceae and serve in the chemical defense mechanism against herbivores. However, they became a matter of concern due to their toxicity associated with the high risk of intake within herbal preparations, e.g., phytopharmaceutical formulations, medicinal teas, or other plant-derived drug products. In 1992, the German Federal Ministry of Health established the first limits of PA content for fourteen medicinal plants. Because of the toxic effects of PAs, the Federal Institute of Risk Assessment (BfR) established more stringent limits in 2011, whereby a daily intake <0.007 µg/kg body weight was recommended and valid until 2018. A threefold higher limit was then advised by BfR. To address consumer safety, there is the need for more efficient extraction procedures along with robust, selective, and sensitive analytical methods to address these concerns. With the increased prevalence of, e.g., phytopharmaceutical formulations, this timely review comprehensively focuses on the most relevant extraction and analysis strategies for each of those fourteen plant genera. While a variety of extraction procedures has been reported, differences in PA content of up to 1110 ppm (0.11% ( w / w )) were obtained dependent on the nature of the solvent and the applied extraction technique. It is evident that the efficient extraction of PAs requires further improvements or at least standardization of the extraction conditions. Comparing the various analytical techniques applied regarding selectivity and sensitivity, LC-MS methods appear most suited. This review shows that both standardized extraction and sensitive determination of PAs is required for achieving appropriate safety levels concerning public health in future.
    Keywords pyrrolizidine alkaloids ; analytical techniques ; extraction techniques ; medicinal plants ; Symphytum ; Tussilago ; Medicine ; R
    Language English
    Publishing date 2020-05-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  5. Article ; Online: Exploration of a Molecularly Imprinted Polymer (MIPs) as an Adsorbent for the Enrichment of Trenbolone in Water

    Anele Mpupa / Mehmet Dinc / Boris Mizaikoff / Philiswa Nosizo Nomngongo

    Processes, Vol 9, Iss 2, p

    2021  Volume 186

    Abstract: The presence of endocrine disruptors in surface waters can have negative implications on wildlife and humans both directly and indirectly. A molecularly imprinted polymer (MIP) was explored for its potential to enhance the UV-Vis determination of ... ...

    Abstract The presence of endocrine disruptors in surface waters can have negative implications on wildlife and humans both directly and indirectly. A molecularly imprinted polymer (MIP) was explored for its potential to enhance the UV-Vis determination of trenbolone in water using solid-phase extraction (SPE). The synthesized MIP was studied using Fourier transform infrared spectra (FTIR) and scanning electron microscopy (SEM). Using the MIP resulted in a preconcentration and enrichment factor of 14 and 8, respectively. Trenbolone binding on the MIP was shown to follow a Langmuir adsorption and had a maximum adsorption capacity of 27.5 mg g −1 . Interference studies showed that the MIP selectivity was not compromised by interferences in the sample. The MIP could be recycled three times before significant loss in analyte recovery.
    Keywords androgenic hormones ; solid-phase extraction ; molecularly imprinted polymers ; trenbolone ; endocrine disruptors ; Chemical technology ; TP1-1185 ; Chemistry ; QD1-999
    Subject code 540
    Language English
    Publishing date 2021-01-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  6. Article ; Online: Infrared Spectroscopy–Quo Vadis?

    Michael Hlavatsch / Julian Haas / Robert Stach / Vjekoslav Kokoric / Andrea Teuber / Mehmet Dinc / Boris Mizaikoff

    Applied Sciences, Vol 12, Iss 7598, p

    2022  Volume 7598

    Abstract: Given the exquisite capability of direct, non-destructive label-free sensing of molecular transitions, IR spectroscopy has become a ubiquitous and versatile analytical tool. IR application scenarios range from industrial manufacturing processes, ... ...

    Abstract Given the exquisite capability of direct, non-destructive label-free sensing of molecular transitions, IR spectroscopy has become a ubiquitous and versatile analytical tool. IR application scenarios range from industrial manufacturing processes, surveillance tasks and environmental monitoring to elaborate evaluation of (bio)medical samples. Given recent developments in associated fields, IR spectroscopic devices increasingly evolve into reliable and robust tools for quality control purposes, for rapid analysis within at-line, in-line or on-line processes, and even for bed-side monitoring of patient health indicators. With the opportunity to guide light at or within dedicated optical structures, remote sensing as well as high-throughput sensing scenarios are being addressed by appropriate IR methodologies. In the present focused article, selected perspectives on future directions for IR spectroscopic tools and their applications are discussed. These visions are accompanied by a short introduction to the historic development, current trends, and emerging technological opportunities guiding the future path IR spectroscopy may take. Highlighted state-of-the art implementations along with novel concepts enhancing the performance of IR sensors are presented together with cutting-edge developments in related fields that drive IR spectroscopy forward in its role as a versatile analytical technology with a bright past and an even brighter future.
    Keywords laser spectroscopy ; infrared spectroscopy ; routine mid-infrared sensors ; optical sensors ; chem/bio sensors ; quantum cascade laser ; Technology ; T ; Engineering (General). Civil engineering (General) ; TA1-2040 ; Biology (General) ; QH301-705.5 ; Physics ; QC1-999 ; Chemistry ; QD1-999
    Subject code 670
    Language English
    Publishing date 2022-07-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  7. Article: Cascade laser sensing concepts for advanced breath diagnostics

    Tütüncü, Erhan / Boris Mizaikoff

    Analytical and bioanalytical chemistry. 2019 Mar., v. 411, no. 9

    2019  

    Abstract: With more than a thousand constituents at trace level concentrations, exhaled breath analysis (EBA) allows for non-invasive point-of-care (POC) disease diagnostics and metabolic status monitoring in or close to real-time. A number of biomarkers in breath ...

    Abstract With more than a thousand constituents at trace level concentrations, exhaled breath analysis (EBA) allows for non-invasive point-of-care (POC) disease diagnostics and metabolic status monitoring in or close to real-time. A number of biomarkers in breath may be used to not only identify diseases and disease progression but also to monitor therapeutic interventions. Although the relationship of selected breath components/biomarkers with certain disease pathologies is well established, diagnosing the exhaled breath composition remains an analytical and practical challenge due to the concentration levels of molecules of interest, i.e., low parts-per-billion (ppb) regime and below. Besides the analytical assessment of breath components via conventional methods such as gas chromatography coupled to mass spectrometry and related techniques, the application of cascade laser spectroscopy (CLS) is relatively new and exhibits several advantages when aiming for compact and user-friendly trace gas sensors with high molecular selectivity, the required sensitivity, and potentially reasonable instrumental costs. This trend article highlights the current status and potential of CLS in breath diagnostics with a focus on recent advancements in instrumentation and application along with future prospects and challenges. Graphical abstract Cascade laser technology in the mid-infrared spectral range enables sensitive and molecularly selective exhaled breath analysis with near real-time response, label-free detection, and point-of-care feasibility.
    Keywords biomarkers ; diagnostic techniques ; disease course ; gas chromatography ; instrumentation ; mass spectrometry ; monitoring ; point-of-care systems ; therapeutics
    Language English
    Dates of publication 2019-03
    Size p. 1679-1686.
    Publishing place Springer Berlin Heidelberg
    Document type Article
    ISSN 1618-2642
    DOI 10.1007/s00216-018-1509-5
    Database NAL-Catalogue (AGRICOLA)

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  8. Article ; Online: Enhanced Adsorptive Removal of β-Estradiol from Aqueous and Wastewater Samples by Magnetic Nano-Akaganeite

    Anele Mpupa / Azile Nqombolo / Boris Mizaikoff / Philiswa Nosizo Nomngongo

    Processes, Vol 8, Iss 1197, p

    Adsorption Isotherms, Kinetics, and Mechanism

    2020  Volume 1197

    Abstract: A surfactant-free method was used to synthesize iron oxyhydroxide (akaganeite, β-FeOOH) nanorods and characterized using Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), scanning electron microscopy combined with energy-dispersive ...

    Abstract A surfactant-free method was used to synthesize iron oxyhydroxide (akaganeite, β-FeOOH) nanorods and characterized using Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), scanning electron microscopy combined with energy-dispersive X-ray spectroscopy (SEM-EDS), and transmission electron microscopy (TEM). The synthesized nanoadsorbent was applied for the adsorptive removal of β-estradiol from aqueous solutions. The parameters affecting the adsorption were optimized using a multivariate approach based on the Box–Behnken design with the desirability function. Under the optimum conditions, the equilibrium data were investigated using two and three parameter isotherms, such as the Langmuir, Freundlich, Dubinin–Radushkevich, Redlich–Peterson, and Sips models. The adsorption data were described as Langmuir and Sips isotherm models and the maximum adsorption capacities in Langmuir and Sips of the β-FeOOH nanorods were 97.0 and 103 mg g −1 , respectively. The adjusted non-linear adsorption capacities were 102 and 104 mg g −1 for Langmuir and Sips, respectively. The kinetics data were analyzed by five different kinetic models, such as the pseudo-first order, pseudo-second order, intraparticle, as well as Boyd and Elovich models. The method was applied for the removal β-estradiol in spiked recoveries of wastewater, river, and tap water samples, and the removal efficiency ranged from 93–100%. The adsorbent could be reused up to six times after regeneration with acetonitrile without an obvious loss in the removal efficiency (%RE = 95.4 ± 1.9%). Based on the results obtained, it was concluded that the β-FeOOH nanorods proved to be suitable for the efficient removal of β-estradiol from environmental matrices.
    Keywords β-estradiol ; akaganeite nanorods ; adsorptive removal ; endocrine disruptors ; desirability function ; Chemical technology ; TP1-1185 ; Chemistry ; QD1-999
    Language English
    Publishing date 2020-09-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  9. Article ; Online: Hybrid Gold Nanoparticle–Polyoxovanadate Matrices

    Stefan Repp / Ángela I. Lopez-Lorente / Boris Mizaikoff / Carsten Streb

    ACS Omega, Vol 5, Iss 39, Pp 25036-

    A Novel Surface Enhanced Raman/Surface Enhanced Infrared Spectroscopy Substrate

    2020  Volume 25041

    Keywords Chemistry ; QD1-999
    Language English
    Publishing date 2020-09-01T00:00:00Z
    Publisher American Chemical Society
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  10. Article ; Online: Monitoring Ozone Using Portable Substrate-Integrated Hollow Waveguide-Based Absorbance Sensors in the Ultraviolet Range

    Diandra Nunes Barreto / Weida Rodrigues Silva / Boris Mizaikoff / João Flávio da Silveira Petruci

    ACS Measurement Science Au, Vol 2, Iss 1, Pp 39-

    2021  Volume 45

    Keywords Analytical chemistry ; QD71-142
    Language English
    Publishing date 2021-10-01T00:00:00Z
    Publisher American Chemical Society
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    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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