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The potential of infrared ( IR) handheld spectrometers, paired with chemometrics, to predict peelability of processing tomatoes was examined. A pilot plant scale study was carried out where tomato fruits underwent lye treatment and peeled with rotating rubber disks. The degree of peeling was regressed on the infrared spectral data collected from various regions on the fruits using partial least squares regression procedure. Peelability was best explained by spectra collected from areas adjacent to the blossom and stem ends. The regression model exhibited residuals with nonhomogeneous variance and was accurate only in predicting 'very hard to peel' values, using IR frequencies associated with phenolics in the cuticular domain. The use of a handheld infrared spectrometer paired with chemometrics showed promise for predicting ease of peel of processing tomatoes. There is a need to improve spectral quality through better sample contact with the attenuated total reflectance accessory for predicting intermediate-peeling tomatoes. Practical Applications The tomato industry incurs in significant losses during the peeling stage, accounting for up to 28% of the waste generated in commercial canneries. Current technology used to assess tomato maturity (color, soluble solids, titratable acidity) has not correlated to tomato-peeling losses. The use of a handheld IR spectrometer paired with chemometrics has shown potential as a tool for predicting peelability of processing tomatoes. We have shown that infrared spectra reflect the peel's chemical state, which in turn could be related to the fruit's developmental stage. [ABSTRACT FROM AUTHOR]

Background: The purpose of this study was to test the hypothesis that a health and wellness coaching (HWC)-based intervention for fibromyalgia (FM) would result in sustained improvements in health and quality of life, and reductions in health care utilization. Methods: Nine female subjects meeting American College of Rheumatology criteria for a diagnosis of primary FM were studied. The HWC protocol had two components, which were delivered telephonically over a twelve-month period. First, each patient met individually with a coach during the 12 month study at the patient’s preference of schedule and frequency (Range:22–32 × 45-min sessions). Coaches were health professionals trained in health and wellness coaching tasks, knowledge, and skills. Second, each patient participated in bimonthly (first six months) and monthly (second six months) group classes on self-coaching strategies during the 12 month study. Prior to the intervention, and after 6 months and 12 months of coaching, the Revised Fibromyalgia Impact Questionnaire (FIQR) was used to measure health and quality of life, and the Brief Pain Inventory-Short Form (BPI) was used to measure pain intensity and interference with function. Total and rheumatology-related health encounters were documented using electronic medical records. Data were analyzed using repeated measures ANOVA. Results: All nine patients finished the HWC protocol. FIQR scores improved by 35 % (P = 0.001). BPI scores decreased by 32 % overall (P = 0.006), 31 % for severity (P = 0.02), and 44 % for interference (P = 0.006). Health care utilization declined by 86 % (P = 0.006) for total and 78 % (P < 0.0001) for rheumatology-related encounters. Conclusion: The HWC program added to standard FM therapy produced clinically significant improvements in quality of life measures (FIQR), pain (BPI), and marked reductions in health care utilization. Such improvements do not typically occur spontaneously in FM patients, suggesting that HWC deserves further consideration as an intervention for FM.

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. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

[Display omitted] • Lesser mealworm protein concentrate (LMPC) and polyphenols were conjugated by alkaline method. • Tannic acid exhibits higher binding affinity for LMPC than chlorogenic acid. • The conjugation with polyphenols enhanced the antioxidant activity of LMPC. • The oxidative stability of flaxseed oil emulsions improved when using conjugates. • The conjugates presented potential to be used as dual-functional ingredients. Lesser mealworm protein concentrate (LMPC) was conjugated with chlorogenic acid (CA) or tannic acid (TA) using an alkaline method. The impact of polyphenol type and concentration on the physicochemical and structural characteristics, antioxidant, interfacial, and emulsifying properties of the LMPC-polyphenol conjugates were investigated. Under the conditions tested, TA demonstrated higher affinity for LMPC compared to CA. The conjugation of LMPC induced conformational changes as showed by intrinsic fluorescence and FT-MIR raw spectra analysis. The surface hydrophobicity of the conjugates was reduced, leading to increased interfacial tension values for LMPC-TA conjugates without impairment of the emulsifying activity. The antioxidant properties were significantly improved by the conjugation. Flaxseed oil-in-water (O/W) emulsions stabilized by the conjugates and LMPC remained physically stable for 12 days at 50 °C with a notable reduction of secondary oxidation products when conjugates were used. LMPC-TA and LMPC-CA exhibited potential to be used as novel antioxidant emulsifiers in O/W emulsions. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

Hydroxyphenyl-pyranoanthocyanins are vibrantly colored, anthocyanin-derived polyphenols found in some wines and aged juices. Upon heating (90 °C), solutions of 10-catechyl-pyranoanthocyanins (a type of hydroxyphenyl-pyranoanthocyanins) formed a unique, color producing degradation compound. This compound was produced in the greatest quantities at pH 1 and pH 3 where its formation contributed to retention of color intensity despite extensive heating conditions (up to 34 hours). We elucidated the structure of this colored compound and investigated if other hydroxyphenyl-pyranoanthocyanins produced similar colored thermal degradation products. Analysis of the isolated 10-catechyl-pyranoanthocyanin degradation compound by uHPLC-PDA, high resolution MS/MS (QTOF), FTIR, 1D and 2D NMR (1H, COSY, HMBC, HSQC), spectrophotometry, and color analysis revealed that it was a 4-carboxy-3-deoxyanthocyanidin with a catechol substitution, named 4-carboxy-3-deoxycyanidin. It produced an exact mass of 315.0502 consistent with a chemical formula of C16H11O7+. NMR allowed for structural assignments, and key FTIR discriminating bands supported the presence of aromatic rings and the carboxylic acid moiety. The color of 4-carboxy-3-deoxycyanidin transitioned from yellow (λvis-max = 479 nm) at pH 1 to magenta (λvis-max = 545 nm) at pH 9.2, analogous with a flavylium system. Similarly, unique, colored degradation compounds formed from three other hydroxyphenyl-pyranoanthocyanins (10-p-hydroxyphenyl-, 10-guaiacyl-, and 10-syringyl-pyranoanthocyanins) each with a m/z 398 units lower than their parent pyranoanthocyanin. These findings revealed the formation of a unique class of pyranoanthocyanin derived flavylium compounds: 4-carboxy-3-deoxyanthocyanidins. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

The present study describes a new approach to predict the level of crude fat present in commercial edible Tenebrio molitor and Alphitobius diaperinus powders partially defatted using mid and near infrared spectral data combined with multivariate analysis. Insect powders were partially defatted by using three organic solvents and CO 2 in supercritical conditions obtaining samples with fat content ranging from 0 to 28.7% (n = 46). Lipid content and fatty acid profile were determined by using Soxhlet and fatty acid methyl esters (FAME) methods, respectively. Spectral data was acquired using a two handheld FT-NIR devices (1350–2550 nm) and two portable FT-MIR equipment (4000-630 cm−1) equipped with ATR crystals. Partial least squares regression (PLSR) model was used to easily predict insect fat content. Ethanol had lipid extraction yields significantly lower, specially for T. molitor. FA composition was affected by the solvent used. PLSR results exhibited good linearity, predicting crude fat content with strong correlation (R cv ≥0.9) and low standard error of cross-validation (SE CV = 1.06–3.22%). Nonetheless, the FT-NIR devices tested, showed higher performance for fat content prediction in insect powders, reaching values of 0.99 in coefficient of correlation (R P) and 1.05% in standard error in prediction (SE P). • Solvent polarity affects fat extraction yield and FA composition. • PLRS algorithms created with NIR spectral data had superior performance. • Handheld FT-NIR devices can be used as a rapid method for fat quantification. [ABSTRACT FROM AUTHOR]

Producing quality fried snacks involves monitoring the chemical processes that occur during frying to control oil degradation. Our objective was to evaluate the effects of a Novel Induction Food- Processing Device ( NIFPD) on the quality indices of frying oil. Under standard frying conditions, vegetable oil samples (corn and canola) were collected during a standardised frying cycle to test oxidative stability. Fourier transform infrared spectroscopy was used to evaluate and classify samples during the frying time, and standard reference methods used to monitor the oil stability included p-anisidine value, free fatty acid content and CIELAB colour. The induction technology decreased the rate of free fatty acid and aldehyde formation. Tests also showed a marked effect on total colour difference between control and treatment ( NIFPD), reducing colour degradation. Overall, our results showed that a patented induction device slows the rate of lipid degradation, resulting 7-20% reduction in formation rate of key quality parameters and significantly longer utilisation of frying oil. [ABSTRACT FROM AUTHOR]

Highlights: [•] FT-IR coupled with chemometrics correctly discriminated grape juices based on grape variety. [•] A predictive model was constructed using 7 factors with an internal error of 4.6%. [•] Predictions on an external validation set of grape juices were accurate within 5.6% error. [•] FT-IR is rapid, simple, and has many possible applications for authentication within industry. [ABSTRACT FROM AUTHOR]

The wetlands and salt flats of the Central Andes region are unique extreme environments as they are located in high-altitude saline deserts, largely influenced by volcanic activity. Environmental factors, such as ultraviolet (UV) radiation, arsenic content, high salinity, low dissolved oxygen content, extreme daily temperature fluctuation, and oligotrophic conditions, resemble the early Earth and potentially extraterrestrial conditions. The discovery of modern microbialites and microbial mats in the Central Andes during the past decade has increased the interest in this area as an early Earth analog. In this work, we review the current state of knowledge of Central Andes region environments found within lakes, small ponds or puquios, and salt flats of Argentina, Chile, and Bolivia, many of them harboring a diverse range of microbial communities that we have termed Andean Microbial Ecosystems (AMEs). We have integrated the data recovered from all the known AMEs and compared their biogeochemistry and microbial diversity to achieve a better understanding of them and, consequently, facilitate their protection. [ABSTRACT FROM AUTHOR]

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 (R Pre = 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. [ABSTRACT FROM AUTHOR]

Diagnosis and treatment of fibromyalgia (FM) remains a challenge owing to the lack of reliable biomarkers. Our objective was to develop a rapid biomarker-based method for diagnosing FM by using vibrational spectroscopy to differentiate patients with FM from those with rheumatoid arthritis (RA), osteoarthritis (OA), or systemic lupus erythematosus (SLE) and to identify metabolites associated with these differences. Blood samples were collected from patients with a diagnosis ofFM(n=50),RA (n = 29), OA (n = 19), or SLE (n = 23). Bloodspot samples were prepared, and spectra collected with portable FT-IR and FTRaman microspectroscopy and subjected to metabolomics analysis by ultra-HPLC (uHPLC), coupled to a photodiode array (PDA) and tandem MS/MS. Unique IR and Raman spectral signatures were identified by pattern recognition analysis and clustered all study participants into classes (FM, RA, and SLE) with no misclassifications (p < 0.05, and interclass distances > 2.5). Furthermore, the spectra correlated (r = 0.95 and 0.83 for IR and Raman, respectively) with FM pain severity measured with fibromyalgia impact questionnaire revised version (FIQR) assessments. Protein backbones and pyridine-carboxylic acids dominated this discrimination and might serve as biomarkers for syndromes such as FM. uHPLC-PDA-MS/MS provided insights into metabolites significantly differing among the disease groups, not only in molecular m/z+ and m/z- values but also in UV-visible chromatograms. We conclude that vibrational spectroscopy may provide a reliable diagnostic test for differentiating FM from other disorders and for establishing serologic biomarkers of FM-associated pain. [ABSTRACT FROM AUTHOR]

A study was conducted to investigate and model kinetic degradation of ascorbic acid in freshly prepared pineapple juice subjected to various pressure (0.1, 300,450 and 600 MPa)-thermal (30, 75, 85 and 95 °C) treatment combinations. Experiments were conducted using a semi-custom made high pressure kinetic tester as well as an aluminum thermal kinetic tester. Thermal degradation of ascorbic acid was described with simple first order kinetics. The thermal rate constants ( k 75 -95 ◦C, 0.1 MPa ) and activation energy ( E a ) for ascorbic acid degradation reaction varied in the range of 0.004–0.006 per min and 14.22–29.78 kJ/mol, respectively. Within the experimental conditions of the study (300–600 MPa at 30 °C for holding times up to 15 min) high pressure processing did not alter ascorbic acid content (535.5–564.5 mg/kg). Combined pressure-thermal treatment (300–600 MPa at 75–95 °C) degraded ascorbic acid with increasing thermal intensity and was modeled using first order fractional conversion kinetics model. The lower asymptote value ( [ A ] ∞ [ A ] 0 ), rate constants ( k 75 -95 ◦C, 600 MPa ) and E a were in the range of 77–85%, 0.108 to 0.138 per min and 17.4–43.8 kJ/mol, respectively. Similarly, pressure sensitivity ( Δ V ≠ ) was ∼0 and −2.99 cm 3 /mol at 30 and 95 °C, respectively. Knowledge gained from the study can be useful for food processors to optimize high pressure treatment conditions for pineapple juice products. [ABSTRACT FROM AUTHOR]

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 (R v a l = 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 (R p r e = 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. [Display omitted] • FTIR and chemometrics are a fast and economic way to determine pesticides in cocoa. • Portable FTIR instruments could monitor cocoa pesticides in the field. • SIMCA was used to classify cocoa beans for pesticide presence. • PLSR was used to quantify pesticide residues in cocoa beans. [ABSTRACT FROM AUTHOR]

Formulating whey protein beverages at acidic pH provides better clarity but the beverages typically develop an unpleasant and astringent flavor. Our aim was to evaluate the application of infrared spectroscopy and chemometrics in predicting astringency of acidic whey protein beverages. Whey protein isolate (WPI), whey protein concentrate (WPC), and whey protein hydrolysate (WPH) from different manufacturers were used to formulate beverages at pH ranging from 2.2 to 3.9. Trained panelists using the spectrum method of descriptive analysis tested the beverages providing astringency scores. A portable Fourier transform infrared spectroscopy attenuated total reflectance spectrometer was used for spectra collection that was analyzed by multivariate regression analysis (partial least squares regression) to build calibration models with the sensory astringency scores. Beverage astringency scores fluctuated from 1.9 to 5.2 units and were explained by pH, protein type (WPC, WPI, or WPH), source (manufacturer), and their interactions, revealing the complexity of astringency development in acidic whey protein beverages. The WPC and WPH beverages showed an increase in astringency as the pH of the solution was lowered, but no relationship was found for WPI beverages. The partial least squares regression analysis showed strong relationship between the reference astringency scores and the infrared predicted values (correlation coefficient >0.94), giving standard error of cross-validation ranging from 0.08 to 0.12 units, depending on whey protein type. Major absorption bands explaining astringency scores were associated with carboxylic groups and amide regions of proteins. The portable infrared technique allowed rapid prediction of astringency of acidic whey protein beverages, providing the industry a novel tool for monitoring sensory characteristics of whey-containing beverages. [ABSTRACT FROM AUTHOR]

Efficient selection of potato varieties with enhanced nutritional quality requires simple, accurate and cost effective assays to obtain tuber chemical composition information. In this study, 75 Andean native potato samples from 7 Solanum species with different colors were characterized and quantified for their anthocyanin, phenolics and sugar content using traditional reference methods. IR (infrared) spectra of potato extracts were collected using a portable infrared system and partial least squares regression (PLSR) calibration models were developed. These models were validated using both full cross-validation and an independent sample set giving strong linear correlation coefficients of prediction (rPred) > 0.91 and standard error of prediction (SEP) of 24 mg/100 g phenolics, 7 mg/100 g monomeric anthocyanins, 0.1 g/100 g reducing sugars and 0.12 g/100 g sucrose. Overall, portable infrared system with PLSR showed great potential to facilitate potato breeding and certain aspects of crop management, material selection for potato processing and related research by providing alternative prediction models. [ABSTRACT FROM AUTHOR]