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Temperature Compensation on Sugar Content Prediction of Molasses by Near-Infrared Spectroscopy (NIR)
摘要： The rapid, nondestructive, cost-effective NIR measurement method was used for final molasses quality monitoring to determine fermentable sugar content to optimize ethanol yield. Molasses is stored in temperature-controlled tanks during the cane crushing and remelt seasons to ensure molasses quality and availability. However, there is variation in molasses temperature during storage. The impacts of temperature variation on molasses NIR spectra and calibration performance were studied. About one hundred molasses samples were collected for spectral profiling (400–2500 nm) at three different temperatures (25, 35 and 45 °C) using a FOSS NIR DS2500 spectrometer. A partial least squares regression (PLSR) model was developed using full cross-validation. The predictive models were developed using molasses spectra at 25, 35 and 45 °C and used to determine sucrose, glucose, fructose (fermentable sugars) concentrations in the molasses. External validation was achieved using thirty percent of calibration samples for each validation set, 25, 35, and 45 °C. Variation of the sample spectra was observed for the visible region and NIR region (1450 and 1970 nm), due to O–H bonding. The root means squared standard error of cross-validation obtained varied depending on sample temperature. Root means squared standard error of prediction results for external validation samples tended to increase with increasing temperature. Predicted values were not statistically different (p > 0.05) to reference values using different temperatures of models and validation. Calibration models including three temperature spectra showed potential of fermentable sugar analysis in molasses without temperature compensation.
关键词： Molasses,Non-destructive,Temperature compensation,Rapid,Near Infrared Spectroscopy
更新于2025-09-09 09:28:46
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Portable Mid-Infrared Device and Chemometrics for the Prediction of Low (0.5%) Total <i>Trans</i> Fat Content in Fast Foods
摘要： The ruling that partially hydrogenated oils (PHO) are no longer “generally recognized as safe (GRAS),” has accelerated the replacement of PHO ingredients with fat alternatives having increasingly lower or no trans fat content. In the present study, we developed a Fourier-transform infrared (FTIR) spectroscopic procedure in conjunction with multivariate partial least squares regression (PLSR) and found it suitable for the accurate prediction of low (0.5%) total trans fat content, as percentage of total fat, measured as fatty acid methyl esters (FAME), in the lipids extracted from 24 representative fast foods. This multivariate data analysis approach is relevant because the precision of the current univariate FTIR official method (AOCS Cd 14-09) is reportedly poor below 2% of total fat, while PLSR has allowed us to accurately predict the concentration of low trans fat in fast foods. The performance of a portable FTIR device was also evaluated and compared to that of a benchtop FTIR spectrometer. For both infrared data sets, PLSR-predicted concentrations of total trans FAME, ranging from approximately 0.47% to 11.40% of total FAME, were in good agreement with those determined by a primary reference gas chromatography (GC) method (R2>0.99); high prediction accuracy was also evidenced by low root mean square error of cross-validation (RMSECV) values. The lowest RMSECV error of 0.12% was obtained with the portable device. The lowest total trans FAME concentration, determined by GC to be 0.42%, was accurately predicted by the portable FTIR/PLSR procedure as 0.47% of total FAME.
关键词： partial least squares regression,portable device,infrared spectroscopy,low trans fat content,fast foods
更新于2025-09-09 09:28:46
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Direct Determination of Ni2+-Capacity of IMAC Materials Using Near-Infrared Spectroscopy
摘要： The present paper reports a new method for the quanti?cation of the Ni2+-capacity of an immobilized metal af?nity chromatography (IMAC) material using near-infrared spectroscopy (NIRS). Conventional analyses using UV absorption spectroscopy or atomic absorption spectrometry (AAS) need to dissolve the silica-based metal chelate sorbent as sample pretreatment. In the ?rst step, those methods were validated on the basis of an ideal homogenous NiSO4-solution and unveiled that UV with an intermediate precision of 2.6% relative standard deviation (RSD) had an advantage over AAS with an intermediate precision of 6.5% RSD. Therefore, UV analysis was chosen as reference method for the newly established NIRS model which has the advantage of being able to measure the material directly in diffuse re?ection mode. Partial least squares regression (PLSR) analysis was used as multivariate data analysis tool for quanti?cation. The best PLSR result obtained was: coef?cient of determination (R2) = 0.88, factor = 2, root mean square error of prediction (RMSEP) = 22 μmol/g (test-set validation) or 7.5% RSDPLSR. Validation of the Ni2+-capacity using UV absorption spectroscopy resulted in an intermediate precision of ±18 μmol/g or 5.0% RSD. Therefore, NIRS provides a fast alternative analysis method without the need of sample preparation.
关键词： Ni2+-capacity,partial least squares regression,IMAC,near-infrared spectroscopy,method validation
更新于2025-09-09 09:28:46
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Study of memory deficit in Alzheimer’s disease by means of complexity analysis of fNIRS signal
摘要： Working memory deficit is a signature of Alzheimer’s disease (AD). The free and cued selective reminding test (FCSRT) is a clinical test that quantifies memory deficit for AD diagnosis. However, the diagnostic accuracy of FCSRT may be increased by accompanying it with neuroimaging. Since the test requires doctor–patient interaction, brain monitoring is challenging. Functional near-infrared spectroscopy (fNIRS) could be suited for such a purpose because of the fNIRS flexibility. We investigated whether the complexity, based on sample entropy and multiscale entropy metrics, of the fNIRS signal during FCSRT was correlated with memory deficit in early AD. fNIRS signals were recorded over the prefrontal cortex of healthy and early AD participants. Group differences were tested through Wilcoxon–Mann–Whitney test (p < 0.05). At group level, we found significant differences for Brodmann areas 9 and 46. The results, although preliminary, demonstrate the feasibility of performing ecological studies on early AD with fNIRS. This approach may provide a potential neuroimaging-based method for diagnosis of early AD, viable at the doctor’s office level, improving test-based diagnosis. The increased entropy of the fNIRS signal in early AD suggests the opportunity for further research on the neurophysiological status in AD and its relevance for clinical symptoms.
关键词： entropy,functional near-infrared spectroscopy,Alzheimer’s disease,free and cued selective reminding test
更新于2025-09-09 09:28:46
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A Novel Method for Classifying Driver Mental Workload Under Naturalistic Conditions With Information From Near-Infrared Spectroscopy
摘要： Driver cognitive distraction is a critical factor in road safety, and its evaluation, especially under real conditions, presents challenges to researchers and engineers. In this study, we considered mental workload from a secondary task as a potential source of cognitive distraction and aimed to estimate the increased cognitive load on the driver with a four-channel near-infrared spectroscopy (NIRS) device by introducing a machine-learning method for hemodynamic data. To produce added cognitive workload in a driver beyond just driving, two levels of an auditory presentation n-back task were used. A total of 60 experimental data sets from the NIRS device during two driving tasks were obtained and analyzed by machine-learning algorithms. We used two techniques to prevent overfitting of the classification models: (1) k-fold cross-validation and principal-component analysis, and (2) retaining 25% of the data (testing data) for testing of the model after classification. Six types of classifier were trained and tested: decision tree, discriminant analysis, logistic regression, the support vector machine, the nearest neighbor classifier, and the ensemble classifier. Cognitive workload levels were well classified from the NIRS data in the cases of subject-dependent classification (the accuracy of classification increased from 81.30 to 95.40%, and the accuracy of prediction of the testing data was 82.18 to 96.08%), subject-independent classification (the accuracy of classification increased from 84.90 to 89.50%, and the accuracy of prediction of the testing data increased from 84.08 to 89.91%), and channel-independent classification (classification 82.90%, prediction 82.74%). NIRS data in conjunction with an artificial intelligence method can therefore be used to classify mental workload as a source of potential cognitive distraction in real time under naturalistic conditions; this information may be utilized in driver assistance systems to prevent road accidents.
关键词： mental workload,near-infrared spectroscopy,artificial intelligence,driver attention,cognitive distraction,classification
更新于2025-09-09 09:28:46
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Infrared spectroscopy of ion tracks in amorphous SiO2 and comparison to gamma irradiation induced changes
摘要： Ion track formation in amorphous SiO2was investigated using infrared spectroscopy. For comparison, one set of samples was also irradiated using 1.25 MeV gamma rays. An increase of 1044 cm-1 peak and decrease of 1078 cm-1 peak was observed in all cases. Experimental results were analysed using an analytical thermal spike model and non-standard model parameters were found. This finding is attributed to the amorphous structure of the material.
关键词： gamma rays,ion track,amorphous SiO2,infrared spectroscopy,thermal spike,swift heavy ion
更新于2025-09-09 09:28:46
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Measuring the plasma-wall charge by infrared spectroscopy
摘要： We show that the charge accumulated by a dielectric plasma-facing solid can be measured by infrared spectroscopy. The approach utilizes a stack of materials supporting a surface plasmon resonance in the infrared. For frequencies near the Berreman resonance of the layer facing the plasma the re?ectivity dip —measured from the back of the stack, not in contact with the plasma— depends strongly on the angle of incidence making it an ideal sensor for the changes of the layer’s dielectric function due to the polarizability of the trapped surplus charges. The charge-induced shifts of the dip, both as a function of the angle and the frequency of the incident infrared light, are large enough to be measurable by attenuated total re?ection setups.
关键词： Berreman resonance,surface plasmon resonance,plasma-wall charge,attenuated total re?ection,infrared spectroscopy
更新于2025-09-09 09:28:46
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Visible-Near-Infrared Spectroscopy Prediction of Soil Characteristics as Affected by Soil-Water Content
摘要： Soil physical characteristics are important drivers for soil functions and productivity. Field applications of near-infrared spectroscopy (NIRS) are already deployed for in situ mapping of soil characteristics and therefore, fast and precise in situ measurements of the basic soil physical characteristics are needed at any given water content. Visible-near-infrared spectroscopy (vis–NIRS) is a fast, low-cost technology for determination of basic soil properties. However, the predictive ability of vis–NIRS may be affected by soil-water content. This study was conducted to quantify the effects of six different soil-water contents (full saturation, pF 1, pF 1.5, pF 2.5, pF 3, and air-dry) on the vis–NIRS predictions of six soil physical properties: clay, silt, sand, water content at pF 3, organic carbon (OC), and the clay/OC ratio. The effect of soil-water content on the vis–NIR spectra was also assessed. Seventy soil samples were collected from five sites in Denmark and Germany with clay and OC contents ranging from 0.116 to 0.459 and 0.009 to 0.024 kg kg-1, respectively. The soil rings were saturated and successively drained/dried to obtain different soil–water potentials at which they were measured with vis–NIRS. Partial least squares regression (PLSR) with leave-one-out cross-validation was used for estimating the soil properties using vis–NIR spectra. Results showed that the effects of water on vis–NIR spectra were dependent on the soil–water retention characteristics. Contents of clay, silt, and sand, and the water content at pF 3 were well predicted at the different soil moisture levels. Predictions of OC and the clay/OC ratio were good at air-dry soil condition, but markedly weaker in wet soils, especially at saturation, at pF 1 and pF 1.5. The results suggest that in situ measurements of spectroscopy are precise when soil-water content is below field capacity.
关键词： Visible-Near-Infrared Spectroscopy,Soil Physical Properties,Soil Characteristics,Soil-Water Content,Partial Least Squares Regression
更新于2025-09-09 09:28:46
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[IEEE 2018 40th Annual International Conference of the IEEE Engineering in Medicine and Biology Society (EMBC) - Honolulu, HI, USA (2018.7.18-2018.7.21)] 2018 40th Annual International Conference of the IEEE Engineering in Medicine and Biology Society (EMBC) - Cancellation Method of Signal Fluctuations in Brain Function Measurements Using Near-Infrared Spectroscopy
摘要： To estimate brain activity, it is important to improve the accuracy of brain function measurements by using near-infrared spectroscopy. The detection of signals is vital for correcting any disturbances or changes in the skin blood volume. We developed a cancellation method for brain probes placed on the scalp in the configuration of an equilateral triangle. In this configuration, 12 types of target signals were detected between the vertices, and 6 types of correction signals were detected between the vertices and the center of the triangle. We measured the changes in the blood volume resulting from the specific postural changes of the subject and applied the correction method using three calculation methods. The measured results showed that the correction signals were effective in reducing the disturbances. The correction was based on the cross-correlation coefficient and the amplitude ratio of signals.
关键词： near-infrared spectroscopy,cancellation method,brain function measurements,equilateral triangle configuration,cross-correlation coefficient,amplitude ratio
更新于2025-09-09 09:28:46
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Fourier Transform Infrared Spectroscopy: Applications in Medicine
摘要： Fourier transform infrared spectroscopy (FTIR) is rapidly gaining ground in modern clinical research. This technique is useful for understanding a wide variety of applications ranging from characterization and quality control of various compounds to biomedicine. Importantly, biological materials like proteins, carbohydrates, lipids and nucleic acids have unique structures so it is possible to obtain spectral fingerprints corresponding to their functional groups. FTIR spectroscopic techniques generate an immediate appeal in the field of biology and medicine because of their fast and non-invasive nature. It allows easy visualization of cellular components based on their intrinsic properties and chemical composition. It provides a potential route to screen diagnostic markers for diseases like cancer. FTIR spectroscopy is also considered as a useful tool for analysis of the chemical composition of human calculi. Analysis of stone samples from recurrent stone formers by FTIR may provide a clue to effective prevention of stone recurrence [1]. Fourier transform infrared (FT-IR) spectroscopy has proven to be a fundamental and valuable technique in biology and medicine due to its high sensitivity to detecting changes in the functional groups belonging to tissue components such as lipids, proteins and nucleic acids [2]. Infrared spectra of human and animal tissues could provide information on the molecular structure of tissues. FT-IR has been extensively applied for the determination of a biochemical metabolite in biological fluids. Diagnosis of various types of malignancies such as lung, breast, skin, cervical and colon cancers is already reported in the literature. The spectra are analysed for changes in levels of molecules such as RNA, DNA, phosphates, and carbohydrates. Variation of the RNA/DNA ratio as measured at 1121/1020 cm-1 generally show higher ratio for malignant tissues compared to their non-malignant counterpart. Changes in the spectra of malignant samples were also observed in the symmetric and asymmetric stretching bands of the phosphodiester backbones of nucleic acids, the CH stretching region, the C-O stretching bands of the C-OH groups of carbohydrates and cellular protein residuals, and the pressure dependence of the CH2 stretching mode [3]. The changes in the FTIR spectra correlate to modification of bases and sugars, and redistribution of the H-bond network. The loss/change in the covalent bonds due to damage in the primary, secondary and tertiary structure of nucleic acids can be observed in the spectra. These changes involved the phosphate and C-O stretching bands, the CH stretch region, and the pressure dependence of the CH2 bending and C=O stretching modes. FTIR micro spectroscopy has also been used as a fast diagnostic technique to identify drugs targeting specific molecular pathways causing chronic myeloid leukaemia. Chemometric data analysis was used to assess drug compounds in ex vivo cancer cells [4]. Substantial progress has been made in incorporating advances in computational methods into the system to increase the sensitivity of the entire setup, making it an objective and sensitive technique suitable for automation to suit the demands of the medical community. FTIR spectroscopy provides the possibility of obtaining information on molecular composition and structure at the level of single cell within a time-scale of few seconds-minutes and to perform qualitative and quantitative multi-component analyses. It helps in automated pattern recognition and objective classifications of samples with minimal and label-free sample treatment. The technical improvements will progressively increase the number of potential applications of micro FT-IR to cancer research and clinical diagnosis. It may be hoped that the future pre-clinical and clinical trials will include sample evaluation utilizing this technique in order to obtain data necessary to validate the use of micro FT-IR spectroscopy in a clinical context. In fact, this appears to be the most important way to reduce the high level of skepticism of many biologists and pathologists about an old technology that has been designed and improved mainly for applications in clinical diagnosis including cancer research.
关键词： cancer research,biomedicine,clinical diagnosis,Fourier transform infrared spectroscopy,FTIR,clinical research
更新于2025-09-09 09:28:46