Assessing the differences of two vineyards soils' by NIR spectroscopy and chemometrics.

Soil properties influence greatly the status of vine plants which consequently influences the quality of wine. Therefore, in the context of viticulture management, it is extremely important to assess the physical and chemical parameters of vineyards soils. In this study, the soils of two vineyards were analysed by near-infrared (NIR) spectroscopy and established analytical reference procedures. The main objective of this study was to verify if NIR spectroscopy is a potential tool to discriminate the soils of both vineyards as well as to quantify differences of soil's parameters. For that, a total of eight sampling spots were selected at each vineyard taking into consideration the soil type and sampled at different depths. The data analysis was performed using analysis of variance (ANOVA), principal component analysis (PCA) and partial least squares discriminant analysis (PLS-DA) and partial least squares (PLS) regression. The ANOVA results revealed that 12 out of the 18 parameters analysed through the reference procedures can be considered statistically different (p < 0.05). Regarding PCA, the obtained results revealed a clear separation between the scores of both vineyards either considering NIR spectra or the chemical parameters. The PLS-DA model was able to obtain 100 % of correct predictions for the discrimination of both vineyards. PLS regression analysis using NIR spectra revealed R2P and RER values higher than 0.85 and 10, respectively, for 8 (pH (H2O), N, Ca2+, Mg2+, SB, CEC, ECEC and GSB) of the 18 chemical parameters evaluated. Concluding, these results demonstrate that it is possible to discriminate the soils of the different vineyards through NIR spectroscopy as well as to quantify several chemical parameters through soils NIR spectra in a rapid, accurate, cost-effective, simple and environmentally friendly way when compared to the reference procedures.

Flowsheet modelling of a powder continuous feeder-mixer system.

In this study, an integrated flowsheet model of the continuous feeder-mixer system was calibrated, simulated and compared against experimental data. The feeding process was first investigated using two major components (ibuprofen and microcrystalline cellulose (MCC)), in a formulation comprised of: 30 wt% of ibuprofen, 67.5 wt% MCC, 2 wt% of sodium starch glycolate and 0.5 wt% of magnesium stearate. The impact of a refill on feeder performance was experimentally evaluated for different operating conditions. Results showed that it had no influence on feeder performance. While simulations with the feeder model fairly reproduced the material behaviour observed in the feeder, unintended disturbances were underpredicted due to the model's low complexity. Experimentally, mixer's efficiency was assessed based on ibuprofen residence time distribution. Mean residence time pointed to a higher mixer's efficiency at lower flow rates. Blend homogeneity results showed that for the entire set of experiments, ibuprofen RSD < 5%, irrespective of process variables. A feeder-mixer flowsheet model was calibrated, after regressing the axial model coefficients. The regression curves exhibited a R2 above 0.96, whereas the RMSE varied from 1.58x10-4 to 1.06x10-3 s-1 across all fitted curves. Simulations confirmed that flowsheet model captured the powder dynamics inside the mixer and qualitatively predicted the mixer's filtering ability against feeding composition fluctuations, as well as ibuprofen RSD in blend, in line with real experiments.

In Situ Co-Amorphization of Olanzapine in the Matrix and on the Coat of Pellets.

In situ amorphization is a promising approach, considered in the present work, to enhance the solubility and dissolution rate of olanzapine, while minimizing the exposure of the amorphous material to the stress conditions applied during conventional processing. The production of pellets by extrusion/spheronization and the coating of inert beads were investigated as novel methods to promote the co-amorphization of olanzapine, a poorly water-soluble drug, and saccharin. Samples were characterized using differential scanning calorimetry, X-ray powder diffraction, Fourier-transform infrared spectroscopy and scanning electron microscopy, and dissolution and stability testing. The co-amorphous produced were compared with crystalline olanzapine, or physical mixture of olanzapine and saccharin. Results suggested that the addition of water to mixtures containing olanzapine and saccharin during the production of pellets, and the coating of inert beads, induced the in situ co-amorphization of these substances. The coating of inert beads enhanced the solubility and dissolution rate of olanzapine, especially when compared to pellets coated with the crystalline drug, but also with pellets containing the co-amorphous entity in the matrix of beads. Nine months stability tests (23 °C/60% RH) confirmed the preservation of the solid-state properties of the co-amorphous form on/in pellets. Overall, results highlighted the feasibility and benefits of in situ co-amorphization, either when the drug was entrapped in the pellets matrix, or preferentially applied directly on the surface of pellets.

Employ of Anthocyanins in Nanocarriers for Nano Delivery: In Vitro and In Vivo Experimental Approaches for Chronic Diseases.

Anthocyanins are among the best-known phenolic compounds and possess remarkable biological activities, including antioxidant, anti-inflammatory, anticancer, and antidiabetic effects. Despite their therapeutic benefits, they are not widely used as health-promoting agents due to their instability, low absorption, and, thus, low bioavailability and rapid metabolism in the human body. Recent research suggests that the application of nanotechnology could increase their solubility and/or bioavailability, and thus their biological potential. Therefore, in this review, we have provided, for the first time, a comprehensive overview of in vitro and in vivo studies on nanocarriers used as delivery systems of anthocyanins, and their aglycones, i.e., anthocyanidins alone or combined with conventional drugs in the treatment or management of chronic diseases.

Structural, thermal, vibrational, solubility and DFT studies of a tolbutamide co-amorphous drug delivery system for treatment of diabetes.

Among the strategies for bioavailability improvement of poorly soluble drugs, co-amorphous systems have revealed to have a significant impact in the increase of the aqueous solubility of the drug, and at the same time increasing the amorphous state stability and dissolution rate when compared with the neat drug. Tolbutamide (TBM) is an oral hypoglycemic drug largely used in the treatment of type II Mellitus diabetes. TBM is a class II drug according to the Biopharmaceutical Classification System, meaning that it has low solubility and higher permeability. The aim of this study was to synthesize a co-amorphous material of tolbutamide (TBM) with tromethamine (TRIS). Density functional theory (DFT), allowed to study the structural, electronic, and thermodynamic properties, as well as solvation effects. In same theory level, several interactions tests were performed to obtain the most thermodynamically favorable drug-coformer intermolecular interactions. The vibrational spectra (mid infrared and Raman spectroscopy) are in accordance with the theoretical studies, showing that the main molecular interactions are due to the carbonyl, sulfonyl, and amide groups of TMB and the alcohol and amine groups of TRIS. X-ray powder diffraction was used to study the physical stability in dry condition at 25 °C of the co-amorphous system, indicating that the material remained in an amorphous state up to 90 days. Differential scanning calorimetry and thermogravimetric results showed a high increase of the Tg when compared with the amorphous neat drug, from 4.3 °C to 83.7 °C, which generally translated into good physical stability. Solubility studies demonstrated an increase in the solubility of TBM by 2.5 fold when compared with its crystalline counterpart.

In-depth phenolic characterization of iron gall inks by deconstructing representative Iberian recipes.

Iron-gall ink is one of the most important inks in the history of western civilization. The deep black colour results from Fe3+ complexes with phenolic compounds available in gall extracts. Unfortunately, it induces the degradation of both ink and support over time. Furthermore, our knowledge of these complex molecular structures is limited. This work aims to overcome this gap, revealing essential information about the complex structures of these pigments and dyes that will create a breakthrough in the next generation of conservation treatments. It presents the first in-depth phenolic identification and quantification of extracts and inks, prepared with and without gum arabic (an essential additive in medieval recipes). Five representative Iberian recipes were selected and prepared. Their phenolic profile was analysed by HPLC-DAD and HPLC-ESI-MS, which revealed that the phenolic compounds present in higher concentration, in the gall extracts, are pentagalloylglucose and hexagalloylglucose (0.15 ± 0.01-32 ± 3 mg/mL), except for one recipe, in which gallic acid is the main phenolic. The influence of the ingredients is also discussed by deconstructing the recipes: extracts of additives as pomegranate peel and solvents used in the extraction of the galls (vinegar and white wine) were characterized.

Intranasal drug delivery for treatment of Alzheimer's disease.

The Alzheimer's disease is a neurodegenerative condition with severe consequences interfering with patient quality of life. It is characterized as a progressive and irreversible brain disorder hampering memory and thinking, affecting the capacity to perform daily tasks leading to physical and cognitive incapacitation. The conventional treatment occurs by the oral route, but it presents relevant drawbacks such as low bioavailability, fast metabolism, limited brain exposure, and undesirable side effects. The intranasal route has been proposed as a promising alternative to deliver drugs and improve the Alzheimer's disease treatment. Still, there is not a clear alternative delivery system available in the market with advantageous bioavailability and safety. The aim of this review is to perform an overview on the strategies for drug intranasal delivery for Alzheimer's disease treatment. The advantages and disadvantages of this delivery route and the delivery systems developed so far are discussed. A special focus is given on the use of permeation enhancers, the types of intranasal drug delivery devices, as well as possible toxicity concerns.

Norovirus gastroenteritis outbreaks in military units: a systematic review.

INTRODUCTION: Norovirus gastroenteritis is one of the most frequent causes of personnel unavailability in military units, being associated with significant morbidity and degradation of their operational effectiveness. The disease is usually mild but can be severe and life-threatening in young and healthy soldiers, who are prone to dehydration due to intensive daily activity. Despite its impact, the full extent of the norovirus gastroenteritis burden in military forces remains unclear. This systematic review aims to evaluate the impact and ascertain clinical and epidemiological features of norovirus outbreaks that have occurred in the military forces. METHODS: The systematic review followed the Preferred Reporting Items for Systemic Reviews and Meta-Analysis (PRISMA) guidelines and used three databases: PubMed, Scopus, and LILACs. Papers published up to 1 September 2019 were included without restrictions if they reported one or more outbreaks in the military forces on active duty, either on national territories or deployed overseas. RESULTS: A total of 343 papers were retrieved from the literature search. After inclusion/exclusion criteria a total of 39 eligible papers were considered. From 1988 (first reported outbreak in the military) to 2018 more than 101 norovirus outbreaks have been reported in the military, accounting for at least 24 332 cases. Secondary transmission was emphasised as the main route of norovirus transmission in the military forces, with eating outside the military setting an important route for the primary cases. CONCLUSIONS: The present review highlights that norovirus gastroenteritis has been a burden to military troops both in combat and on peacekeeping operations. Norovirus disease has been shown to exact a substantial toll on mission readiness and operational effectiveness. It is noteworthy that the impact of norovirus outbreaks among military units is underestimated because the literature review retrieved information from the armed forces from only nine countries.

The application of near infrared spectroscopy to wine analysis: An innovative approach using lyophilization to remove water bands interference.

The implementation of near-infrared spectroscopy as an analytical method for the quantification of major wine parameters is limited due to the aqueous nature of wines. Water molecules contribute to a poor signal-to-noise ratio and to suppress important groups' vibrations frequencies, preventing the quantification of most chemical compounds present. This paper proposes an alternative approach for the quantification of major wine indicators based on near infrared spectroscopy using lyophilized wine samples. A diversity of wine samples, including red, white and rosé, were lyophilized and analyzed by NIR spectroscopy. The parameters quantified were: alcoholic degree, volumic mass, total dry extract, total sugars, total acidity, volatile acidity, pH, free sulfur dioxide and total sulfur dioxide. Calibrations using partial least squares (PLS) regression were performed against the results obtained by reference methods. Spectra collected within 10,000 to 4000 cm-1 range were randomly divided in two sets: one for the optimization of the PLS models and the remaining for external testing. The PLS models obtained were able to accurately quantify total sugars, pH, volumic mass and total dry extract with a range-error-ratio above 10. The quantification of the remaining parameters yielded unsatisfactory results. This methodology proved to be an interesting alternative for the quantification of major wine quality descriptors by circumventing the interference of water bands. Further studies exploring different lyophilization conditions and additional wine chemical compounds present at low concentrations are needed.

A Front Line on Klebsiella pneumoniae Capsular Polysaccharide Knowledge: Fourier Transform Infrared Spectroscopy as an Accurate and Fast Typing Tool.

Genomics-based population analysis of multidrug-resistant (MDR) Klebsiella pneumoniae motivated a renewed interest on the capsule as an evolutionary and virulence marker of clinically relevant strains. Whole-genome sequencing (WGS)-based approaches have provided great insights into the genetic variability of the capsular locus, but genotypic-biochemical capsular (K)-type correlations are lacking, hindering the establishment of a reliable framework for K-type characterization and typing. To fill this gap, we combined molecular, comparative genomics, and multivariate data analysis tools with biochemical data on the capsular locus to support the usefulness of Fourier transform infrared (FT-IR) spectroscopy as a reliable K typing tool. To validate our approach, we used a representative collection of well-defined MDR K. pneumoniae lineages involved in local or nationwide epidemics in multiple countries. With this, we demonstrate a high accuracy and resolution of our FT-IR-based spectroscopy approach for K-type discrimination that is even higher than that provided by WGS. Moreover, the specific associations established between certain K types and specific K. pneumoniae lineages with high clinical relevance, together with the accuracy, simplicity, short time to result, and inexpensive features of the method, support the value of the developed FT-IR-based approach for an easy, fast, and cost-effective strain typing. This fulfills a still unmet need for tools to support real-time monitoring and control of K. pneumoniae infections. In addition, the genotypic-biochemical correlations established provide insights on sugar composition/structure of newly defined K. pneumoniae capsular types.IMPORTANCE Klebsiella pneumoniae is nowadays recognized as one of the most defiant human pathogens, whose infections are increasingly more challenging to treat and control. Whole-genome sequencing (WGS) has been key for clarifying the population structure of K. pneumoniae, and it is still instrumental to provide insights into potential pathogenicity and evolutionary markers, such as the capsular locus. However, this information and WGS are still far from being accessible and translated into routine clinical microbiology laboratories as quick and cost-efficient strain diagnostic tools. Here, we propose a biochemical fingerprinting approach based on Fourier transform infrared spectroscopy (FT-IR) and multivariate data analysis tools for K. pneumoniae capsular typing that, because of its high resolution, speed, and low cost, can be an asset to provide enough information to support real-time epidemiology and infection control decisions. Besides, it provides a simple framework for phenotypic/biochemical validation of K. pneumoniae capsular diversity.

Exogenous WNT5A and WNT11 proteins rescue CITED2 dysfunction in mouse embryonic stem cells and zebrafish morphants.

Mutations and inadequate methylation profiles of CITED2 are associated with human congenital heart disease (CHD). In mouse, Cited2 is necessary for embryogenesis, particularly for heart development, and its depletion in embryonic stem cells (ESC) impairs cardiac differentiation. We have now determined that Cited2 depletion in ESC affects the expression of transcription factors and cardiopoietic genes involved in early mesoderm and cardiac specification. Interestingly, the supplementation of the secretome prepared from ESC overexpressing CITED2, during the onset of differentiation, rescued the cardiogenic defects of Cited2-depleted ESC. In addition, we demonstrate that the proteins WNT5A and WNT11 held the potential for rescue. We also validated the zebrafish as a model to investigate cited2 function during development. Indeed, the microinjection of morpholinos targeting cited2 transcripts caused developmental defects recapitulating those of mice knockout models, including the increased propensity for cardiac defects and severe death rate. Importantly, the co-injection of anti-cited2 morpholinos with either CITED2 or WNT5A and WNT11 recombinant proteins corrected the developmental defects of Cited2-morphants. This study argues that defects caused by the dysfunction of Cited2 at early stages of development, including heart anomalies, may be remediable by supplementation of exogenous molecules, offering the opportunity to develop novel therapeutic strategies aiming to prevent CHD.

In-Depth Evaluation of Data Collected During a Continuous Pharmaceutical Manufacturing Process: A Multivariate Statistical Process Monitoring Approach.

The present work presents an in-depth evaluation of continuously collected data during a twin-screw granulation and drying process performed on a continuous manufacturing line. During operation, the continuous line logs 49 univariate process variables, hence generating a large amount of data. Three identical 5-h continuous manufacturing runs were performed. Multivariate data analysis tools, more specifically latent variable modeling tools such as principal component analysis, were used to extract information from the generated data sets unveiling process trends and drifts. Furthermore, a statistical process monitoring strategy is presented. The approach is based on the application of multivariate statistical process monitoring to model the variables that remain around a steady state.

Raman spectroscopy for wine analyses: A comparison with near and mid infrared spectroscopy.

Routine wine analysis are commonly employed to ensure the quality and safety standards, and to meet consumers' demands and legal requirements. In the last decades, efforts have been done in order to replace the traditional analytical techniques by vibrational spectroscopic techniques such as near infrared (NIR) and mid infrared (MIR) spectroscopy. The potential of these techniques has already been proved by several studies that revealed their ability for the determination of several wine parameters with high levels of precision and accuracy. Raman spectroscopy, (which is also a vibrational technique), was much less explored in the wine industry. In this work, the ability of Raman spectroscopy for routine wine analysis was evaluated and compared to NIR and MIR spectroscopy. Several calibration models were developed aiming the quantitative assessment of alcoholic strength, density, total acidity, volatile acidity, total sugars and pH in white wines. For this purpose, partial least squares (PLS) regression was employed, enabling the correlation between reference results and spectral information obtained by NIR, MIR and Raman spectroscopy. Results revealed the better performance of MIR spectroscopy for the measurement of alcoholic strength (R2P = 0.99, RMSEP=1.77%, and RER=56.41), and total acidity (R2P = 0.98, RMSEP=2.02%, and RER=49.46). Raman spectroscopy was pointed out as the most suitable for the determination of total sugars (R2P = 0.97, RMSEP=5.12%, RER=19.52), and pH (R2P = 0.90, RMSEP=4.92%, RER=20.34). The three techniques presented similar results in what referred the assessment of density (R2P = 0.96, 0.98, and 0.97, RMSEP=4.72%, 3.90%, and 3.80%, for Raman, MIR, and NIR respectively). None of the three techniques seemed to be suitable for the accurate determination of volatile acidity (R2P <0.78, RMSEP>14.32%, and RER<6.98).

Citrus species and hybrids depicted by near- and mid-infrared spectroscopy.

BACKGROUND: Citrus trees are among the most cultivated plants in the world, with a high economic impact. The wide sexual compatibility among relatives gave rise to a large number of hybrids that are difficult to discriminate. This work sought to explore the ability of infrared spectroscopy to discriminate among Citrus species and/or hybrids and to contribute to the elucidation of its relatedness. RESULTS: Adult leaves of 18 distinct Citrus plants were included in this work. Near- and mid-infrared (NIR and FTIR) spectra were acquired from leaves after harvesting and a drying period of 1 month. Spectra were modelled by principal component analysis and partial least squares discriminant analysis. Both techniques revealed a high discrimination potential (78.5-95.9%), being the best results achieved with NIR spectroscopy and air-dried leaves (95.9%). CONCLUSION: Infrared spectroscopy was able to successfully discriminate several Citrus species and/or hybrids. Our results contributed also to enhance insights regarding the studied Citrus species and/or hybrids. Despite the benefit of including additional samples, the results herein obtained clearly pointed infrared spectroscopy as a reliable technique for Citrus species and/or hybrid discrimination. © 2018 Society of Chemical Industry.

Varietal discrimination of hop pellets by near and mid infrared spectroscopy.

Hop is one of the most important ingredients of beer production and several varieties are commercialized. Therefore, it is important to find an eco-real-time-friendly-low-cost technique to distinguish and discriminate hop varieties. This paper describes the development of a method based on vibrational spectroscopy techniques, namely near- and mid-infrared spectroscopy, for the discrimination of 33 commercial hop varieties. A total of 165 samples (five for each hop variety) were analysed by both techniques. Principal component analysis, hierarchical cluster analysis and partial least squares discrimination analysis were the chemometric tools used to discriminate positively the hop varieties. After optimizing the spectral regions and pre-processing methods a total of 94.2% and 96.6% correct hop varieties discrimination were obtained for near- and mid-infrared spectroscopy, respectively. The results obtained demonstrate the suitability of these vibrational spectroscopy techniques to discriminate different hop varieties and consequently their potential to be used as an authenticity tool. Compared with the reference procedures normally used for hops variety discrimination these techniques are quicker, cost-effective, non-destructive and eco-friendly.

Real-time monitoring of a coffee roasting process with near infrared spectroscopy using multivariate statistical analysis: A feasibility study.

This work proposes the use of near infrared (NIR) spectroscopy in diffuse reflectance mode and multivariate statistical process control (MSPC) based on principal component analysis (PCA) for real-time monitoring of the coffee roasting process. The main objective was the development of a MSPC methodology able to early detect disturbances to the roasting process resourcing to real-time acquisition of NIR spectra. A total of fifteen roasting batches were defined according to an experimental design to develop the MSPC models. This methodology was tested on a set of five batches where disturbances of different nature were imposed to simulate real faulty situations. Some of these batches were used to optimize the model while the remaining was used to test the methodology. A modelling strategy based on a time sliding window provided the best results in terms of distinguishing batches with and without disturbances, resourcing to typical MSPC charts: Hotelling's T2 and squared predicted error statistics. A PCA model encompassing a time window of four minutes with three principal components was able to efficiently detect all disturbances assayed. NIR spectroscopy combined with the MSPC approach proved to be an adequate auxiliary tool for coffee roasters to detect faults in a conventional roasting process in real-time.

An Overview of the Evolution of Infrared Spectroscopy Applied to Bacterial Typing.

The sustained emergence of new declared bacterial species makes typing a continuous challenge for microbiologists. Molecular biology techniques have a very significant role in the context of bacterial typing, but they are often very laborious, time consuming, and eventually fail when dealing with very closely related species. Spectroscopic-based techniques appear in some situations as a viable alternative to molecular methods with advantages in terms of analysis time and cost. Infrared and mass spectrometry are among the most exploited techniques in this context: particularly, infrared spectroscopy emerged as a very promising method with multiple reported successful applications. This article presents a systematic review on infrared spectroscopy applications for bacterial typing, highlighting fundamental aspects of infrared spectroscopy, a detailed literature review (covering different taxonomic levels and bacterial species), advantages, and limitations of the technique over molecular biology methods and a comparison with other competing spectroscopic techniques such as MALDI-TOF MS, Raman, and intrinsic fluorescence. Infrared spectroscopy possesses a high potential for bacterial typing at distinct taxonomic levels and worthy of further developments and systematization. The development of databases appears fundamental toward the establishment of infrared spectroscopy as a viable method for bacterial typing.

Merging vibrational spectroscopic data for wine classification according to the geographic origin.

The wine making procedure is no longer a secret and it is nowadays well described and repeated around the world. Nevertheless, wines present unique features, strongly associated with their geographic origin. Classification systems were developed to catalogue wines according to the provenance, and are currently established by official authorities in order to ensure wine authenticity. The use of near-infrared (NIR), mid-infrared (MIR) and Raman spectroscopy for tracing the origin of wine samples, has been reported with different levels of success. This work evaluated and compared the performance of these techniques, as well as their joint use, in terms of geographic origin classification. NIR, MIR and Raman spectra of wine samples belonging to four Portuguese wine regions (Vinhos Verdes, Lisboa, Açores and Távora-Varosa) were analyzed by partial least squares discriminant analysis (PLS-DA). Results revealed the better suitability of MIR spectroscopy (87.7% of correct predictions) over NIR (60.4%) and Raman (60.8%). The joint use of spectral sets did not improve the predictive ability of the models. The best models were achieved by combining MIR and NIR spectra resulting in 86.7% of correct predictions. Multiblock partial least squares (MB-PLS) models were developed to further explore the combination of spectral data. Although these models did not improve the percentage of correct predictions, they demonstrated the higher contribution of MIR spectroscopic data, in the development of the models.

A FT-NIR spectroscopy methodology to estimate firing distance based on the direct analysis of the bullet impact surface.

A new methodology to estimate firing distance based on the direct analysis of organic components of gunshot residues (GSRs) on the bullet impact surface using Fourier transform near-infrared (FT-NIR) spectroscopy is proposed. Mathematical models relating firing distance with spectral information were developed using data obtained from a series of shots performed with a Glock model 17C (114 mm barrel length and 9 × 19 mm cartridges) at different distances, from 20 to 90 cm, against a white 40 × 40 cm square cloth (70% polyester/30% cotton) target. The study was repeated with two different types of ammunition. Spectra were obtained around the bullet entrance hole at 4 perpendicular directions and at 5 radial distances in diffuse reflectance mode with the assistance of a fiber optic probe. Principal component analysis showed that FT-NIRS displayed sensitivity in the recognition of the differences between the GSRs from the two different types of ammunition. Partial least squares regression models allowed the estimation of firing distance for both types of ammunition. Prediction errors lower than 11 cm were obtained for shots up to 90 cm.

Rapid assessment of bioactive phenolics and methylxanthines in spent coffee grounds by FT-NIR spectroscopy.

Spent coffee grounds (SCGs) are a great source of bioactive compounds with interest to pharmaceutical and cosmetic industries. Phenolics and methylxanthines are the main health related compounds present in SCG samples. Content estimation of these compounds in SCGs is of upmost importance in what concerns their profitable use by waste recovery industries. In the present work, near-infrared spectroscopy (NIRS) was proposed as a rapid and non-destructive technique to assess the content of three main phenolics (caffeic acid, (+)-catechin and chlorogenic acid) and three methylxanthines (caffeine, theobromine and theophylline) in SCG samples obtained from different coffee brands and diverse coffee machines. The content of these compounds was determined for 61 SCG samples by HPLC coupled with diode-array detection. Partial least squares (PLS) regression based models were calibrated to correlate diffuse reflectance NIR spectra against the reference data for the six parameters obtained by HPLC. Spectral wavelength selection and number of latent variables were optimized by minimizing the cross-validation error. PLS models showed good linearity with a coefficient of determination for the prediction set (Rp(2)) of 0.95, 0.92, 0.88, 071 and 0.84 for caffeine, caffeic acid, (+)-catechin, chlorogenic acid and theophylline, respectively. The range error ratio (RER) was higher for caffeine (17.8) when compared to other compounds (12.0, 10.1, 7.6 and 9.2, respectively for caffeic acid, (+)-catechin, chlorogenic acid and theophylline). Moreover, the content of caffeine could be used to predict the antioxidant properties of SCG samples (R=0.808, n=61), despite not presenting this property itself. The results obtained confirmed that NIRS is a suitable technique to screen SCG samples unveiling those with high content of bioactive compounds, which are interesting for subsequent extraction procedures.