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Rapid determination of phytosterols by NIRS and chemometric methods
摘要： Phytosterols have been extensively studied because it plays essential roles in the physiology of plants and can be used as nutritional supplement to promote human health. We use a rapid method by coupling near-infrared spectroscopy (NIRS) and chemometric techniques to quickly and efficiently determine three essential phytosterols (β-sitosterol, campesterol and stigmasterol) in vegetable oils. Continuous wavelet transform (CWT) method was adopted to remove the baseline shift in the spectra. The quantitative analysis models were constructed by partial least squares (PLS) regression and randomization test (RT) method was used to further improve the models. The optimized models were used to calculate the phytosterol contents in prediction set in order to evaluate their predictability. We have found that the phytosterol contents by the optimized models and Gas Chromatography/Mass Spectrometry (GC/MS) analysis are almost consistent. The root mean square error of prediction (RMSEP) and ratio of prediction to deviation (RPD) for the three phytosterols are 525.7590, 212.2245, 65.1611 and 4.0060, 4.7195 and 3.5441, respectively. The results have proved the feasibility of the proposed method for rapid and non-destructive analysis of phytosterols in edible oils.
关键词： phytosterol,vegetable oil,near-infrared spectroscopy,partial least squares,wavelength selection
更新于2025-09-04 15:30:14
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<i>In Situ</i> IR Spectroscopy of Mesoporous Silica Films for Monitoring Adsorption Processes and Trace Analysis
摘要： Adsorption of molecules on high-surface-area materials is a fundamental process critical to many fields of basic and applied chemical research; for instance, it is among the simplest and most efficient principles for separating and remediating polluted water. However, established experimental approaches for investigating this fundamental process preclude in situ monitoring and thus obtaining real-time information about the ongoing processes. In this work, mid-infrared attenuated total reflection (ATR) spectroscopy is introduced as a powerful technique for quantitative in situ monitoring of adsorption processes and thus enrichment of traces of organic pollutants from aqueous solution in ordered mesoporous silica films. The synthesis, functionalization, and characterization of two silica films with 3D hexagonal and cubic pore structure on silicon ATR crystals are presented. Benzonitrile and valeronitrile as model compounds for aromatic and aliphatic water pollutants are enriched in hydrophobic films, while the matrix, water, is excluded from the volume probed by the evanescent field. Enrichment times of <5 s are observed during in situ measurements of benzonitrile adsorbing onto the film from aqueous solution. The sensing system is calibrated using the Freundlich adsorption equation as a calibration function. Enrichment factors of benzonitrile and valeronitrile within the film were determined to be >200 and >100, respectively, yielding detection limits in the low ppm range. Furthermore, fast and complete desorption of the analyte, ensuring reliable regeneration of the sensor, was verified. Lastly, we derive and experimentally validate equations for ATR spectroscopy with thin film adsorption layers to quantify the absolute mass of adsorbed pollutant in the film. The excellent agreement between recorded absorptions at target wavenumbers of the target analytes and corresponding simulations corroborates the validity of the chosen approach.
关键词： infrared spectroscopy,functional coatings,sensor,porous materials,thin film
更新于2025-09-04 15:30:14
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Spectral interval optimization on rapid determination of prohibited addition in pesticide by ATR‐FTIR
摘要： BACKGROUND: Acetamiprid, as a low toxicity pesticide, had already been extensively used to increase plant production and quality. Although fipronil had been prohibited, it was usually illicitly added to acetamiprid due to its particular insecticidal action and effect, so it was highly desirable to obtain a rapid and effective method to detect its concentration. Mid-Infrared spectroscopy (MIR) technique combined with two variable selection methods, interval combination optimization (ICO) and interval partial least squares (iPLS), were used to determinate the prohibited addition of fipronil. RESULTS: The full spectra for both ICO and iPLS were divided into forty equal-width intervals. Consequently, 45 and 135 characteristic variables were extracted from ICO and iPLS to establish the models. Compared with iPLS, the ICO model acquired a more suitable spectral region and as a result gained a higher prediction accuracy. Specifically, ICO method selected the characteristic wavelengths ascribed to C-F and C-N (in five-membered heterocyclics), iPLS chose the intervals associated with C-F and S=O. CONCLUSION: Results revealed that MIR combined with ICO could be efficiently used for rapid identification of illegal addition and had a great potential to provide on-site pesticide quality control.
关键词： pesticide,partial least squares,interval combination optimization,Mid-infrared spectroscopy,interval partial least squares
更新于2025-09-04 15:30:14
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IR and XAFS studies of photoluminescent Ag-type zeolite-A
摘要： We examined the relation between the zeolite framework, Ag clusters, and properties of photoluminescence (PL) using in-situ infrared spectroscopy (IR) and X-ray absorption fine structure (XAFS). The Ag clusters are generated in the cavity of Ag-type zeolite-A that is cooled to room temperature after heating at 500°C for 24 hour under vacuum or in atmosphere. The Ag clusters in the zeolite cavity break down when air is introduced. According to the formation and breakdown of the Ag cluster, the infrared spectrum of the zeolite framework changed slightly. Then, this change was compensated by irradiation of the excitation light. Results suggest that the structural change in the zeolite induced by the formation and breakdown of the Ag clusters is a key point of the PL mechanism.
关键词： infrared spectroscopy,XAFS,Ag clusters,photoluminescence,Ag-type zeolite-A
更新于2025-09-04 15:30:14
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Recent Advances and Applications of Near Infrared Spectroscopy for Honey Quality Assessment
摘要： Currently, most of the technologies used to identify honey quality are inefficient and costly. There is a necessity to develop a more effective one for honey quality assessment. Near Infrared Spectroscopy (NIRS) has the potential to be such a technique for its unique characteristics. This study reviews recent advances and applications of NIR spectroscopy in honey authentication domain including constituents, adulteration, brand, botanical origin and geographical origin. It presents a comprehensive using of this technology, with advantages and limitations, in honey quality detection, which offers insights on selecting the most appropriate NIR spectroscopic method for samples presentation, spectral acquisition, spectral pretreatment and modeling. Future research is to be focused on increasing model robustness, developing overall NIR spectroscopic database and a NIR-based integrated technology system on honey quality assessment.
关键词： honey,near infrared spectroscopy,Advances,detection,applications
更新于2025-09-04 15:30:14
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Methane on Mars: New insights into the sensitivity of CH4 with the NOMAD/ExoMars spectrometer through its first in-flight calibration
摘要： The Nadir and Occultation for MArs Discovery instrument (NOMAD), onboard the ExoMars Trace Gas Orbiter (TGO) spacecraft was conceived to observe Mars in solar occultation, nadir, and limb geometries, and will be able to produce an outstanding amount of diverse data, mostly focused on properties of the atmosphere. The infrared channels of the instrument operate by combining an echelle grating spectrometer with an Acousto-Optical Tunable Filter (AOTF). Using in-flight data, we characterized the instrument performance and parameterized its calibration. In particular: an accurate frequency calibration was achieved, together with its variability due to thermal effects on the grating. The AOTF properties and transfer function were also quantified, and we developed and tested a realistic method to compute the spectral continuum transmitted through the coupled grating and AOTF system. The calibration results enabled unprecedented insights into the important problem of the sensitivity of NOMAD to methane abundances in the atmosphere. We also deeply characterized its performance under realistic conditions of varying aerosol abundances, diverse albedos and changing illumination conditions as foreseen over the nominal mission. The results show that, in low aerosol conditions, NOMAD single spectrum, 1σ sensitivity to CH4 is around 0.33 ppbv at 20 km of altitude when performing solar occultations, and better than 1 ppbv below 30 km. In dusty conditions, we show that the sensitivity drops to 0 below 10 km. In Nadir geometry, results demonstrate that NOMAD will be able to produce seasonal maps of CH4 with a sensitivity around 5 ppbv over most of planet's surface with spatial integration over 5 × 5° bins. Results show also that such numbers can be improved by a factor of ~10 to ~30 by data binning. Overall, our results quantify NOMAD's capability to address the variable aspects of Martian climate.
关键词： NOMAD,Instrumentation,Infrared spectroscopy,Mars atmosphere,Methane
更新于2025-09-04 15:30:14
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Quantitative Determination of Fluorine Content in Blends of Polylactide (PLA)–Talc Using Near Infrared Spectroscopy
摘要： Near-infrared spectroscopy (NIRS) has been widely used for quantitative and/or qualitative determination of a wide range of matrices. The objective of this study was to develop a NIRS method for the quantitative determination of fluorine content in polylactide (PLA)-talc blends. A blending profile was obtained by mixing different amounts of PLA granules and talc powder. The calibration model was built correlating wet chemical data (alkali digestion method) and NIR spectra. Using FT (Fourier Transform)-NIR technique, a Partial Least Squares (PLS) regression model was set-up, in a concentration interval of 0 ppm of pure PLA to 800 ppm of pure talc. Fluorine content prediction (R2 cal = 0.9498; standard error of calibration, SEC = 34.77; standard error of cross-validation, SECV = 46.94) was then externally validated by means of a further 15 independent samples (R2 EX.V = 0.8955; root mean standard error of prediction, RMSEP = 61.08). A positive relationship between an inorganic component as fluorine and NIR signal has been evidenced, and used to obtain quantitative analytical information from the spectra.
关键词： quantitative calibration,fluorine,PLA,polylactide,blends,talc,near infrared spectroscopy
更新于2025-09-04 15:30:14
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Separation and Identification of Functional Groups of Molecules Responsible for Fluorescence of Biodiesel Using FTIR Spectroscopy and Principal Component Analysis
摘要： In order to separate and identify functional groups of molecules responsible for fluorescence compounds present in biodiesel, a column chromatography coupled with infrared spectroscopy and multivariate analysis was performed. A biodiesel sample was packed in a chromatographic column and the fractions obtained were used to perform the analyses. Before undergoing the separation process, the biodiesel sample was analyzed by light emitting diode (LED)-induced fluorescence and compared its spectrum with β-carotene and soybean oil patterns. The low cost and speed of analysis suggest that this technique can be used in the separation of biodiesel substances. The fluorescence emission spectra allowed identifying molecules such as β-carotene, in which the spectrum of its pattern exhibited fluorescence within a region ranging from 500 to 700 nm and chlorophyll molecules. When soybean oil is excited at around 405 nm, it features a fluorescent emission band within the region of 670 nm, which reveals the presence of chlorophyll. Infrared spectroscopy coupled with principal component analysis allowed to discriminate the fractions and to identify the functional groups of compounds present in the sample.
关键词： fluorescence,fluorophores,infrared spectroscopy,principal component analysis,biodiesel
更新于2025-09-04 15:30:14
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A novel experimental approach for liver analysis in rats exposed to Bisphenol A by means of LC-mass spectrometry and infrared spectroscopy
摘要： An innovative complementary approach using a liquid chromatographic-mass spectrometer method and infrared spectroscopy is proposed for measuring internal biological exposure to dangerous chemical contaminants and for monitoring biochemical changes in target organs. The proposed methodologies were validated and applied in the case of rats exposed to low-doses of Bisphenol A (BPA). A liquid chromatographic method coupled to a tandem mass spectrometer was used in order to measure BPA concentration in rat livers. BPA was detected at different levels in all liver samples from BPA-treated rats, although the exposure dose was the same in all treated animals, and also from control rats, highlighting the difficulties in eliminating external uncontrolled exposure and the need for internal biological monitoring. Fourier Transform Infrared analysis was applied to detect structural changes occurring in several molecules (lipids, proteins, carbohydrates and nucleic acids) as well as the presence of specific metabolic processes. The spectroscopic analyses clearly demonstrated a different lipid composition more than an evident lipid accumulation and a glycogen accumulation decrease, revealing a metabolic disturbance in livers with a normal histological aspect. These results demonstrated the potential of an integrated approach based on mass spectrometry and infrared spectroscopy to evaluate at an early stage the hepatotoxic effect of BPA exposure in an animal model. This approach can be usefully exploited in all the investigations aimed to provide better information concerning the interrelationships between contaminant exposure, dose, and health effects.
关键词： Bisphenol A exposure,Metabolic disturbance,Rat liver,Mass spectrometry,Infrared spectroscopy
更新于2025-09-04 15:30:14
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Correlation of Near Infrared Spectroscopy Measurements with the Surface Roughness of Wood
摘要： The surface roughness of Chinese fir and Eucalyptus wood samples were measured using the stylus profile method in order to investigate the correlation between near infrared (NIR) spectroscopy and surface roughness. The results showed that the NIR spectra absorption showed differences among samples from different surface roughnesses, and the absorption decreased with the increase of the surface roughness. A strong relationship was found between the surface roughness parameters, i.e., the arithmetical mean deviation of the profile (Ra), the ten-point height of irregularities (Rz), and the maximum height of profile (Ry). Based on the NIR spectra of the Chinese fir wood samples and the mixed wood samples of the two wood species, and the correlation coefficients of these two types of wood samples in a calibration set were 0.77 to 0.83 and 0.67 to 0.74, respectively. A relatively poor correlation was found in the model based on the Eucalyptus samples; however, it was still significant. These results suggested that there was relative information about the surface roughness from the NIR spectra, which further illustrated that the surface roughness may influence the effect of models for wood properties built by NIR data.
关键词： Near infrared spectroscopy,Correlation,Wood,Surface roughness
更新于2025-09-04 15:30:14