Nondestructive and Rapid Screening of Aflatoxin-Contaminated Single Peanut Kernels Using Field-Portable Spectroscopy Instruments (FT-IR and Raman).

A nondestructive and rapid classification approach was developed for identifying aflatoxin-contaminated single peanut kernels using field-portable vibrational spectroscopy instruments (FT-IR and Raman). Single peanut kernels were either spiked with an aflatoxin solution (30 ppb-400 ppb) or hexane (control), and their spectra were collected via Raman and FT-IR. An uHPLC-MS/MS approach was used to verify the spiking accuracy via determining actual aflatoxin content on the surface of randomly selected peanut samples. Supervised classification using soft independent modeling of class analogies (SIMCA) showed better discrimination between aflatoxin-contaminated (30 ppb-400 ppb) and control peanuts with FT-IR compared with Raman, predicting the external validation samples with 100% accuracy. The accuracy, sensitivity, and specificity of SIMCA models generated with the portable FT-IR device outperformed the methods in other destructive studies reported in the literature, using a variety of vibrational spectroscopy benchtop systems. The discriminating power analysis showed that the bands corresponded to the C=C stretching vibrations of the ring structures of aflatoxins were most significant in explaining the variance in the model, which were also reported for Aspergillus-infected brown rice samples. Field-deployable vibrational spectroscopy devices can enable in situ identification of aflatoxin-contaminated peanuts to assure regulatory compliance as well as cost savings in the production of peanut products.

Early Diagnosis of Fibromyalgia Using Surface-Enhanced Raman Spectroscopy Combined with Chemometrics.

Fibromyalgia (FM) is a chronic muscle pain disorder that shares several clinical features with other related rheumatologic disorders. This study investigates the feasibility of using surface-enhanced Raman spectroscopy (SERS) with gold nanoparticles (AuNPs) as a fingerprinting approach to diagnose FM and other rheumatic diseases such as rheumatoid arthritis (RA), systemic lupus erythematosus (SLE), osteoarthritis (OA), and chronic low back pain (CLBP). Blood samples were obtained on protein saver cards from FM (n = 83), non-FM (n = 54), and healthy (NC, n = 9) subjects. A semi-permeable membrane filtration method was used to obtain low-molecular-weight fraction (LMF) serum of the blood samples. SERS measurement conditions were standardized to enhance the LMF signal. An OPLS-DA algorithm created using the spectral region 750 to 1720 cm-1 enabled the classification of the spectra into their corresponding FM and non-FM classes (Rcv > 0.99) with 100% accuracy, sensitivity, and specificity. The OPLS-DA regression plot indicated that spectral regions associated with amino acids were responsible for discrimination patterns and can be potentially used as spectral biomarkers to differentiate FM and other rheumatic diseases. This exploratory work suggests that the AuNP SERS method in combination with OPLS-DA analysis has great potential for the label-free diagnosis of FM.

Portable Mid-Infrared Spectroscopy Combined with Chemometrics to Diagnose Fibromyalgia and Other Rheumatologic Syndromes Using Rapid Volumetric Absorptive Microsampling.

The diagnostic criteria for fibromyalgia (FM) have relied heavily on subjective reports of experienced symptoms coupled with examination-based evidence of diffuse tenderness due to the lack of reliable biomarkers. Rheumatic disorders that are common causes of chronic pain such as rheumatoid arthritis, systemic lupus erythematosus, osteoarthritis, and chronic low back pain are frequently found to be comorbid with FM. As a result, this can make the diagnosis of FM more challenging. We aim to develop a reliable classification algorithm using unique spectral profiles of portable FT-MIR that can be used as a real-time point-of-care device for the screening of FM. A novel volumetric absorptive microsampling (VAMS) technique ensured sample volume accuracies and minimized the variation introduced due to hematocrit-based bias. Blood samples from 337 subjects with different disorders (179 FM, 158 non-FM) collected with VAMS were analyzed. A semi-permeable membrane filtration approach was used to extract the blood samples, and spectral data were collected using a portable FT-MIR spectrometer. The OPLS-DA algorithm enabled the classification of the spectra into their corresponding classes with 84% accuracy, 83% sensitivity, and 85% specificity. The OPLS-DA regression plot indicated that spectral regions associated with amide bands and amino acids were responsible for discrimination patterns and can be potentially used as spectral biomarkers to differentiate FM and other rheumatic diseases.

Metabolic Fingerprinting for the Diagnosis of Clinically Similar Long COVID and Fibromyalgia Using a Portable FT-MIR Spectroscopic Combined with Chemometrics.

Post Acute Sequelae of SARS-CoV-2 infection (PASC or Long COVID) is characterized by lingering symptomatology post-initial COVID-19 illness that is often debilitating. It is seen in up to 30-40% of individuals post-infection. Patients with Long COVID (LC) suffer from dysautonomia, malaise, fatigue, and pain, amongst a multitude of other symptoms. Fibromyalgia (FM) is a chronic musculoskeletal pain disorder that often leads to functional disability and severe impairment of quality of life. LC and FM share several clinical features, including pain that often makes them indistinguishable. The aim of this study is to develop a metabolic fingerprinting approach using portable Fourier-transform mid-infrared (FT-MIR) spectroscopic techniques to diagnose clinically similar LC and FM. Blood samples were obtained from LC (n = 50) and FM (n = 50) patients and stored on conventional bloodspot protein saver cards. A semi-permeable membrane filtration approach was used to extract the blood samples, and spectral data were collected using a portable FT-MIR spectrometer. Through the deconvolution analysis of the spectral data, a distinct spectral marker at 1565 cm-1 was identified based on a statistically significant analysis, only present in FM patients. This IR band has been linked to the presence of side chains of glutamate. An OPLS-DA algorithm created using the spectral region 1500 to 1700 cm-1 enabled the classification of the spectra into their corresponding classes (Rcv > 0.96) with 100% accuracy and specificity. This high-throughput approach allows unique metabolic signatures associated with LC and FM to be identified, allowing these conditions to be distinguished and implemented for in-clinic diagnostics, which is crucial to guide future therapeutic approaches.

Rapid Sensing: Hand-Held and Portable FTIR Applications for On-Site Food Quality Control from Farm to Fork.

Today, one of the world's biggest problems is the assurance of food integrity from farm to fork. Economically motivated food adulteration and food authenticity problems are increasing daily with considerable health and economic effects. Early detection and prevention of food integrity-related problems could be provided by the application of effective on-site food analysis technologies. FTIR spectroscopy coupled with chemometrics can be used for the rapid quality control of a wide variety of food products with fast, high-throughput, accurate and nondestructive analysis advantages. In particular, hand-held and portable FTIR instruments have the potential to surveil food quality and food safety in various critical segments of the food supply chain. In this review, we explore the abilities of hand-held and portable FTIR spectrometers combined with multivariate statistics to conduct a quality evaluation of various food products in terms of food adulteration and authenticity issues. An examination of the literature showed that comparable results were obtained based on detection limits, correlation coefficient (R2) values, standard error values and discrimination power by using both portable/hand-held FTIR spectrometers and benchtop FTIR spectrometers. In conclusion, this review highlights the potential usefulness of portable and hand-held FTIR spectrometers combined with chemometrics for maintaining the food quality through the presentation of various applications that may shed light for on-site food control at any point of the food supply chain.

Screening for pesticide residues in cocoa (Theobroma cacao L.) by portable infrared spectroscopy.

Rapid assessment of pesticide residues ensures cocoa bean quality and marketability. In this study, a portable FTIR instrument equipped with a triple reflection attenuated total reflectance (ATR) accessory was used to screen cocoa beans for pesticide residues. Cocoa beans (n = 75) were obtained from major cocoa growing regions of Peru and were quantified for pesticides by gas chromatography (GC) or liquid chromatography (LC) coupled with mass spectrometry (MS). The FTIR spectra were used to detect the presence of pesticides in cocoa beans or lipid fraction (butter) by using a pattern recognition (Soft Independent Modeling by Class Analogy, SIMCA) algorithm, which produced a significant discrimination for cocoa nibs (free or with pesticides). The variables related to the class grouping were assigned to the aliphatic (3200-2800 cm-1) region with an interclass distance (ICD) of 3.3. Subsequently, the concentration of pesticides in cocoa beans was predicted using a partial least squares regression analysis (PLSR), using an internal validation of the PLRS model, the cross-validation correlation coefficient (Rval = 0.954) and the cross-validation standard error (SECV = 14.9 mg/kg) were obtained. Additionally, an external validation was performed, obtaining the prediction correlation coefficient (Rpre = 0.940) and the standard error of prediction (SEP = 16.0 µg/kg) with high statistical performances, which demonstrates the excellent predictability of the PLSR model in a similar real application. The developed FTIR method presented limits of detection and quantification (LOD = 9.8 µg/kg; LOQ = 23.1 µg/kg) with four optimum factors (PC). Mid-infrared spectroscopy (MIR) offered a viable alternative for field screening of cocoa.

Rapid Biomarker-Based Diagnosis of Fibromyalgia Syndrome and Related Rheumatologic Disorders by Portable FT-IR Spectroscopic Techniques.

Fibromyalgia syndrome (FM), one of the most common illnesses that cause chronic widespread pain, continues to present significant diagnostic challenges. The objective of this study was to develop a rapid vibrational biomarker-based method for diagnosing fibromyalgia syndrome and related rheumatologic disorders (systemic lupus erythematosus (SLE), osteoarthritis (OA) and rheumatoid arthritis (RA)) through portable FT-IR techniques. Bloodspot samples were collected from patients diagnosed with FM (n = 122) and related rheumatologic disorders (n = 70), including SLE (n = 17), RA (n = 43), and OA (n = 10), and stored in conventional protein saver bloodspot cards. The blood samples were prepared by four different methods (blood aliquots, protein-precipitated extraction, and non-washed and water-washed semi-permeable membrane filtration extractions), and spectral data were collected with a portable FT-IR spectrometer. Pattern recognition analysis, OPLS-DA, was able to identify the signature profile and classify the spectra into corresponding classes (Rcv > 0.93) with excellent sensitivity and specificity. Peptide backbones and aromatic amino acids were predominant for the differentiation and might serve as candidate biomarkers for syndromes such as FM. This research evaluated the feasibility of portable FT-IR combined with chemometrics as an accurate and high-throughput tool for distinct spectral signatures of biomarkers related to the human syndrome (FM), which could allow for real-time and in-clinic diagnostics of FM.

Monitoring Turkish white cheese ripening by portable FT-IR spectroscopy.

The biochemical metabolism during cheese ripening plays an active role in producing amino acids, organic acids, and fatty acids. Our objective was to evaluate the unique fingerprint-like infrared spectra of the soluble fractions in different solvents (water-based, methanol, and ethanol) of Turkish white cheese for rapid monitoring of cheese composition during ripening. Turkish white cheese samples were produced in a pilot plant scale using a mesophilic culture (Lactococcus lactis subsp. lactis, Lactococcus lactis subsp. cremoris), ripened for 100 days and samples were collected at 20-day intervals for analysis. Three extraction solvents (water, methanol, and ethanol) were selected to obtain soluble cheese fractions. Reference methods included gas chromatography (amino acids and fatty acid profiles), and liquid chromatography (organic acids) were used to obtain the reference results. FT-IR spectra were correlated with chromatographic data using pattern recognition analysis to develop regression and classification predictive models. All models showed a good fit (RPre ≥ 0.91) for predicting the target compounds during cheese ripening. Individual free fatty acids were predicted better in ethanol extracts (0.99 ≥ RPre ≥ 0.93, 1.95 ≥ SEP ≥ 0.38), while organic acids (0.98 ≥ RPre ≥ 0.97, 10.51 ≥ SEP ≥ 0.57) and total free amino acids (RPre = 0.99, SEP = 0.0037) were predicted better by using water-based extracts. Moreover, cheese compounds extracted with methanol provided the best SIMCA classification results in discriminating the different stages of cheese ripening. By using a simple methanolic extraction and collecting spectra with a portable FT-IR device provided a fast, simple, and cost-effective technique to monitor the ripening of white cheese and predict the levels of key compounds that play an important role in the biochemical metabolism of Turkish white cheese.

Pattern Recognition Approach for the Screening of Potential Adulteration of Traditional and Bourbon Barrel-Aged Maple Syrups by Spectral Fingerprinting and Classical Methods.

This study aims to generate predictive models based on mid-infrared and Raman spectral fingerprints to characterize unique compositional traits of traditional and bourbon barrel (BBL)-aged maple syrups, allowing for fast product authentication and detection of potential ingredient tampering. Traditional (n = 23) and BBL-aged (n = 17) maple syrup samples were provided by a local maple syrup farm, purchased from local grocery stores in Columbus, Ohio, and an online vendor. A portable FT-IR spectrometer with a triple-reflection diamond ATR and a compact benchtop Raman system (1064 nm laser) were used for spectra collection. Samples were characterized by chromatography (HPLC and GC-MS), refractometry, and Folin-Ciocalteu methods. We found the incidence of adulteration in 15% (6 out of 40) of samples that exhibited unusual sugar and/or volatile profiles. The unique spectral patterns combined with soft independent modeling of class analogy (SIMCA) identified all adulterated samples, providing a non-destructive and fast authentication of BBL and regular maple syrups and discriminated potential maple syrup adulterants. Both systems, combined with partial least squares regression (PLSR), showed good predictions for the total ˚Brix and sucrose contents of all samples.

A novel handheld FT-NIR spectroscopic approach for real-time screening of major cannabinoids content in hemp.

A novel approach for rapid (15s) detection and quantification of predominant cannabinoids in hemp was developed using Fourier-transformed near-infrared spectroscopy (FT-NIR), enabling real-time and field-based applications. Hemp samples (n = 91) were obtained from certified online vendors, the OARDC Weed Lab, and a local Ohio farm. Reference data of major cannabinoids content were determined by uHPLC-MS/MS. Spectral data were collected by a miniaturized, battery-operated FT-NIR instrument, and combined with the reference data to generate partial least squares regression (PLSR) models. uHPLC-MS/MS analysis showed two samples had over 0.36% of Δ9-tetrahydrocannabinol (Δ9-THC), and 64% (32 out of 50) of online-bought hemp samples were not in compliance with their total cannabidiol (CBD) content declaration. PLSR prediction models showed excellent correlation (Rpre = 0.91-0.95) and a low standard error of prediction (SEP = 0.02-0.61%). This method could be used as an alternative to traditional methods for in-situ assessment of hemp quality.

Analyzing the Interaction between Anthocyanins and Native or Heat-Treated Whey Proteins Using Infrared Spectroscopy.

The color stability of anthocyanins (ACN) has been shown to be improved by interaction with whey proteins (WP). In this study, we explore the ACN-WP interaction using Fourier transform infrared spectroscopy (IR). ACN from purple corn, grape, and black carrot (50 µM) were evaluated. IR spectra (4000-700 cm-1) were collected for native and preheated (40-80 °C) WP (5 mg/mL) and ACN-WP mixtures at pH 7.4. Soft independent modeling of class analogy was used to analyze the IR data. The WP secondary structure changed after heat treatments and after interaction with ACN. As expected, the WP α-helices decreased, and ß-sheet increased after heat treatment. The intensities of the WP amide I and II bands decreased after ACN addition, revealing a decrease in the WP α-helix content. Higher preheating temperatures (70-80 °C) resulted in a more disordered WP structure that favored stronger WP-ACN interactions related to amide III changes. Addition of ACN stabilized WP structure due to heat denaturation, but different ACN structures had different binding affinities with WP. WP structure had less change after interaction with ACN with simpler structures. These results increase our understanding of ACN-WP interactions, providing a potential strategy to extend anthocyanin color stability by WP addition.

Screening of Acrylamide of Par-Fried Frozen French Fries Using Portable FT-IR Spectroscopy.

Current assays for acrylamide screening rely heavily on LC-MS/MS or GC-MS, techniques that are not suitable to support point of manufacturing verification because it can take several weeks to receive results from a laboratory. A portable sensor that can detect acrylamide levels in real-time would enable in-house testing to safeguard both the safety of the consumer and the economic security of the agricultural supplier. Our objective was to develop a rapid, accurate, and real-time screening technique to detect the acrylamide content in par-fried frozen French fries based on a portable infrared device. Par-fried French fries (n = 70) were manufactured at times ranging from 1 to 5.5 min at 180 °C to yield a wide range of acrylamide levels. Spectra of samples were collected using a portable FT-IR device operating from 4000 to 700 cm-1. Acrylamide was extracted using QuEChERS and quantified using uHPLC-MS/MS. Predictive algorithms were generated using partial least squares regression (PLSR). Acrylamide levels in French fries ranged from 52.0 to 812.8 µg/kg. The best performance of the prediction algorithms required transformation of the acrylamide levels using a logarithm function with models giving a coefficient of correlation (Rcv) of 0.93 and RPD as 3.8, which means the mid-IR model can be used for process control applications. Our data corroborate the potential of portable infrared devices for acrylamide screening of high-risk foods.

Monitoring the ripening attributes of Turkish white cheese using miniaturized vibrational spectrometers.

Monitoring the ripening process by prevalent analytic methods is laborious, expensive, and time consuming. Our objective was to develop a rapid and simple method based on vibrational spectroscopic techniques to understand the biochemical changes occurring during the ripening process of Turkish white cheese and to generate predictive algorithms for the determination of the content of key cheese quality and ripening indicator compounds. Turkish white cheese samples were produced in a pilot plant scale and ripened for 100 d, and samples were analyzed at 20 d intervals during storage. The collected spectra (Fourier-transform infrared, Raman, and near-infrared) correlated with major composition characteristics (fat, protein, and moisture) and primary products of the ripening process and analyzed by pattern recognition to generate prediction (partial least squares regression) and classification (soft independent analysis of class analogy) models. The soft independent analysis of class analogy models classified cheese samples based on the unique biochemical changes taking place during the ripening process. partial least squares regression models showed good correlation (RPre = 0.87 to 0.98) between the predicted values by vibrational spectroscopy and the reference values, giving low standard errors of prediction (0.01 to 0.57). Portable and handheld vibrational spectroscopy units can be used as a rapid, simple, and in situ technique for monitoring the quality of cheese during aging and provide real-time tools for addressing deviations in manufacturing.

Non-Invasive Monitoring of Ethanol and Methanol Levels in Grape-Derived Pisco Distillate by Vibrational Spectroscopy.

Handheld Raman and portable FT-IR spectroscopy devices were evaluated for fast and non-invasive determination of methanol and ethanol levels in Peruvian Pisco. Commercial Peruvian Pisco (n = 171) samples were kindly provided by the UNALM Alliance for Research in Alcohol and its Derivatives (Lima, Peru) and supplemented by purchases at grocery and online stores. Pisco spectra were collected on handheld Raman spectrometers equipped with either a 1064 nm or a 785 nm excitation laser and a portable infrared unit operating in transmission mode. The alcohol levels were determined by GC-MS. Calibration models used partial least-squares regression (PLSR) to develop prediction algorithms. GC-MS data revealed that 10% of Pisco samples had ethanol levels lower than 38%, indicating possible water dilution. Methanol levels ranged from 10 to 130 mg/100 mL, well below the maximum levels allowed for fruit brandies. Handheld Raman equipped with a 1064 nm excitation laser gave the best results for determining ethanol (SEP = 1.2%; RPre = 0.95) and methanol (SEP = 1.8 mg/100 mL; RPre = 0.93). Randomly selected Pisco samples were spiked with methanol (75 to 2800 mg/100 mL), and their Raman spectra were collected through their genuine commercial bottles. The prediction models gave an excellent performance (SEP = 98 mg/100 mL; RPre = 0.97), allowing for the non-destructive and non-contact determination of methanol and ethanol concentrations without opening the bottles.

Application of Mid-Infrared Portable Spectrometer for the Rapid Determination of Trans-Fatty Acid Content in Lipid Extracts of Snack and Bakery Products.

In 2015, the US Food and Drug Administration passed a ban on the "generally recognized as safe" status of partially hydrogenated oils (PHOs), and in June 2018, PHOs were prohibited from being used. Our objective was to develop a predictive model to quantify trans-fat concentrations in bakery and snacks products using a portable mid-infrared (MIR) spectrometer. The approach was tested using 24 calibration standards (consisting of trielaidin in triolein and tripalmitin) and 87 bakery and snack products ranging from ND to 65% trans-fat. The fat was extracted by grinding products into powders and extracting the fat using petroleum ether. Gas Chromatography (AOCS Cd 14c-94) was used to determine the fatty acid profile and trans-fat content. Spectra were acquired by directly placing the fat (200 µL) onto the heated (65 ± 1°C) 5-reflection ZnSe crystal of a portable MIR spectrometer. Partial least squares regression (PLSR) models were developed using the calibration standards and extracted fats spectra targeting the signal of the C-H out-of-plane deformation band at 966 cm-1. Best model performances were obtained using the spectra of the extracted fat from bakery and snack products with the standard error of prediction of 0.5 g of trans-fats per 100 g of fat. We found that 25% of products labeled as zero trans-fat/serving did not comply with the maximum tolerance levels based on GC-FAME analysis. Portable FTIR devices operating in attenuated total reflection (ATR) mode can provide the food industry and government food inspectors with rapid, accurate, and high throughput measurements for routine screening to facilitate regulatory compliance.

Rapid Authentication of Potato Chip Oil by Vibrational Spectroscopy Combined with Pattern Recognition Analysis.

The objective of this study was to develop a rapid technique to authenticate potato chip frying oils using vibrational spectroscopy signatures in combination with pattern recognition analysis. Potato chip samples (n = 118) were collected from local grocery stores, and the oil was extracted by a hydraulic press and characterized by fatty acid profile determined by gas chromatography equipped with a flame ionization detector (GC-FID). Spectral data was collected by a handheld Raman system (1064 nm) and a miniature near-infrared (NIR) sensor, further being analyzed by SIMCA (Soft Independent Model of Class Analogies) and PLSR (Partial Least Square Regression) to develop classification algorithms and predict the fatty acid profile. Supervised classification by SIMCA predicted the samples with a 100% sensitivity based on the validation data. The PLSR showed a strong correlation (Rval > 0.97) and a low standard error of prediction (SEP = 1.08-3.55%) for palmitic acid, oleic acid, and linoleic acid. 11% of potato chips (n = 13) indicated a single oil in the label with a mislabeling problem. Our data supported that the new generation of portable vibrational spectroscopy devices provided an effective tool for rapid in-situ identification of oil type of potato chips in the market and for surveillance of accurate labeling of the products.

Machine Learning-Based Presymptomatic Detection of Rice Sheath Blight Using Spectral Profiles.

Early detection of plant diseases, prior to symptom development, can allow for targeted and more proactive disease management. The objective of this study was to evaluate the use of near-infrared (NIR) spectroscopy combined with machine learning for early detection of rice sheath blight (ShB), caused by the fungus Rhizoctonia solani. We collected NIR spectra from leaves of ShB-susceptible rice (Oryza sativa L.) cultivar, Lemont, growing in a growth chamber one day following inoculation with R. solani, and prior to the development of any disease symptoms. Support vector machine (SVM) and random forest, two machine learning algorithms, were used to build and evaluate the accuracy of supervised classification-based disease predictive models. Sparse partial least squares discriminant analysis was used to confirm the results. The most accurate model comparing mock-inoculated and inoculated plants was SVM-based and had an overall testing accuracy of 86.1% (N = 72), while when control, mock-inoculated, and inoculated plants were compared the most accurate SVM model had an overall testing accuracy of 73.3% (N = 105). These results suggest that machine learning models could be developed into tools to diagnose infected but asymptomatic plants based on spectral profiles at the early stages of disease development. While testing and validation in field trials are still needed, this technique holds promise for application in the field for disease diagnosis and management.

In-Situ Screening of Soybean Quality with a Novel Handheld Near-Infrared Sensor.

This study evaluates a novel handheld sensor technology coupled with pattern recognition to provide real-time screening of several soybean traits for breeders and farmers, namely protein and fat quality. We developed predictive regression models that can quantify soybean quality traits based on near-infrared (NIR) spectra acquired by a handheld instrument. This system has been utilized to measure crude protein, essential amino acids (lysine, threonine, methionine, tryptophan, and cysteine) composition, total fat, the profile of major fatty acids, and moisture content in soybeans (n = 107), and soy products including soy isolates, soy concentrates, and soy supplement drink powders (n = 15). Reference quantification of crude protein content used the Dumas combustion method (AOAC 992.23), and individual amino acids were determined using traditional protein hydrolysis (AOAC 982.30). Fat and moisture content were determined by Soxhlet (AOAC 945.16) and Karl Fischer methods, respectively, and fatty acid composition via gas chromatography-fatty acid methyl esterification. Predictive models were built and validated using ground soybean and soy products. Robust partial least square regression (PLSR) models predicted all measured quality parameters with high integrity of fit (RPre ≥ 0.92), low root mean square error of prediction (0.02-3.07%), and high predictive performance (RPD range 2.4-8.8, RER range 7.5-29.2). Our study demonstrated that a handheld NIR sensor can supplant expensive laboratory testing that can take weeks to produce results and provide soybean breeders and growers with a rapid, accurate, and non-destructive tool that can be used in the field for real-time analysis of soybeans to facilitate faster decision-making.

Vibrational Spectroscopy for Identification of Metabolites in Biologic Samples.

Vibrational spectroscopy (mid-infrared (IR) and Raman) and its fingerprinting capabilities offer rapid, high-throughput, and non-destructive analysis of a wide range of sample types producing a characteristic chemical "fingerprint" with a unique signature profile. Nuclear magnetic resonance (NMR) spectroscopy and an array of mass spectrometry (MS) techniques provide selectivity and specificity for screening metabolites, but demand costly instrumentation, complex sample pretreatment, are labor-intensive, require well-trained technicians to operate the instrumentation, and are less amenable for implementation in clinics. The potential for vibration spectroscopy techniques to be brought to the bedside gives hope for huge cost savings and potential revolutionary advances in diagnostics in the clinic. We discuss the utilization of current vibrational spectroscopy methodologies on biologic samples as an avenue towards rapid cost saving diagnostics.

Non-Destructive Quality Assessment of Tomato Paste by Using Portable Mid-Infrared Spectroscopy and Multivariate Analysis.

This research aims to provide simultaneous predictions of tomato paste's multiple quality traits without any sample preparation by using a field-deployable portable infrared spectrometer. A total of 1843 tomato paste samples were supplied by four different leading tomato processors in California, USA, over the tomato seasons of 2015, 2016, 2017, and 2019. The reference levels of quality traits including, natural tomato soluble solids (NTSS), pH, Bostwick consistency, titratable acidity (TA), serum viscosity, lycopene, glucose, fructose, ascorbic acid, and citric acid were determined by official methods. A portable FT-IR spectrometer with a triple-reflection diamond ATR sampling system was used to directly collect mid-infrared spectra. The calibration and external validation models were developed by using partial least square regression (PLSR). The evaluation of models was conducted on a randomly selected external validation set. A high correlation (RCV = 0.85-0.99) between the reference values and FT-IR predicted values was observed from PLSR models. The standard errors of prediction were low (SEP = 0.04-35.11), and good predictive performances (RPD = 1.8-7.3) were achieved. Proposed FT-IR technology can be ideal for routine in-plant assessment of the tomato paste quality that would provide the tomato processors with accurate results in shorter time and lower cost.