Non-invasive assessment of pineapple and mango fruit quality using near infra-red spectroscopy

The potential of near infra-red (NIR) spectroscopy for non-invasive measurement of fruit quality of pineapple (Ananas comosus var. Smooth Cayenne) and mango (Magnifera indica var. Kensington) fruit was assessed. A remote reflectance fibre optic probe, placed in contact with the fruit skin surface in a light-proof box, was used to deliver monochromatic light to the fruit, and to collect NIR reflectance spectra (760–2500 nm). The probe illuminated and collected reflected radiation from an area of about 16 cm2. The NIR spectral attributes were correlated with pineapple juice Brix and with mango flesh dry matter (DM) measured from fruit flesh directly underlying the scanned area. The highest correlations for both fruit were found using the second derivative of the spectra (d2 log 1/R) and an additive calibration equation. Multiple linear regression (MLR) on pineapple fruit spectra (n = 85) gave a calibration equation using d2 log 1/R at wavelengths of 866, 760, 1232 and 832 nm with a multiple coefficient of determination (R2) of 0.75, and a standard error of calibration (SEC) of 1.21 °Brix. Modified partial least squares (MPLS) regression analysis yielded a calibration equation with R2 = 0.91, SEC = 0.69, and a standard error of cross validation (SECV) of 1.09 oBrix. For mango, MLR gave a calibration equation using d2 log 1/R at 904, 872, 1660 and 1516 nm with R2 = 0.90, and SEC = 0.85% DM and a bias of 0.39. Using MPLS analysis, a calibration equation with R2 = 0.98, SEC = 0.54 and SECV = 1.19 was obtained. We conclude that NIR technology offers the potential to assess fruit sweetness in intact whole pineapple and DM in mango fruit, respectively, to within 1° Brix and 1% DM, and could be used for the grading of fruit in fruit packing sheds.

Assessment of quality defects in macadamia kernels using NIR spectroscopy

Spectral data were collected of intact and ground kernels using 3 instruments (using Si-PbS, Si, and InGaAs detectors), operating over different areas of the spectrum (between 400 and 2500 nm) and employing transmittance, interactance, and reflectance sample presentation strategies. Kernels were assessed on the basis of oil and water content, and with respect to the defect categories of insect damage, rancidity, discoloration, mould growth, germination, and decomposition. Predictive model performance statistics for oil content models were acceptable on all instruments (R2 > 0.98; RMSECV < 2.5%, which is similar to reference analysis error), although that for the instrument employing reflectance optics was inferior to models developed for the instruments employing transmission optics. The spectral positions for calibration coefficients were consistent with absorbance due to the third overtones of CH2 stretching. Calibration models for moisture content in ground samples were acceptable on all instruments (R2 > 0.97; RMSECV < 0.2%), whereas calibration models for intact kernels were relatively poor. Calibration coefficients were more highly weighted around 1360, 740 and 840 nm, consistent with absorbance due to overtones of O-H stretching and combination. Intact kernels with brown centres or rancidity could be discriminated from each other and from sound kernels using principal component analysis. Part kernels affected by insect damage, discoloration, mould growth, germination, and decomposition could be discriminated from sound kernels. However, discrimination among these defect categories was not distinct and could not be validated on an independent set. It is concluded that there is good potential for a low cost Si photodiode array instrument to be employed to identify some quality defects of intact macadamia kernels and to quantify oil and moisture content of kernels in the process laboratory and for oil content in-line. Further work is required to examine the robustness of predictive models across different populations, including growing districts, cultivars and times of harvest.

X-ray and ultraviolet photoelectron spectroscopy studies of the interaction of carbon monoxide with oxygen adsorbed on silver covered with potassium, caesium or barium

X-ray and He(II) ultraviolet photoelectron spectroscopy studies of the interaction of CO with oxygen on potassium-, caesium- and barium-covered Ag surfaces have shown the formation of carbonate at 300 K. While on a caesium-covered surface only carbonate formation takes place, on the potassium- and barium-covered surfaces molecularly chemisorbed CO is also formed. The variation of the surface concentrations of carbon and oxygen with temperature has been examined and a reaction sequence for the interaction of CO with adsorbed oxygen on potassium-, caesium- and barium-covered Ag surfaces is suggested.

Determination of acidities of zeolites by photoacoustic spectroscopy

Photoacoustic spectroscopy is found to be a useful technique for determining the acidity of zeolites. The acidity so determined correlates well with temperature programmed vdesorption studies of ammonia and product distribution.

Use of 45° pulse pair as a filter for pure-phase two-dimensional NMR spectroscopy

Conventionally two-dimensional NMR spectra are recorded in the absolute-intensity mode (1-4). It has recently been demonstrated that absorption-mode 2D spectra have much higher resolution and are the preferred mode of presentation, especially for 2D spectra of biomolecules (5-7). Indeed, any experimental scheme which yields phasemixed lineshapes is subject to modification to yield pure-phase spectra, even at the expense of intensity and anomalous multiplet structure (8-10). For this purpose two types of filters are already known: the z filter (9, 20) and the purging pulse (8, 10). In this note, we propose a 45” pulse pair as a filter for obtaining pure-phase 2D spectra, mainly for experiments in which the above filters do not yield pure-phase spectra.

Conformation of antibiotic X-537A (lasalocid-A) and its calcium complex in acetonitrile solvent using circular dichroism spectroscopy

The calcium binding characteristics of antibiotic X-537A (lasalocid-A) in a lipophilic solvent, acetonitrile (CH3CN), have been studied using circular dichroism (CD) spectroscopy. The analysis of the data indicated that in this medium polar solvent, X-537A forms predominantly the charged complexes of stoichiometries 2:1 and 1:1, the relative amounts of the two being dependent on [Ca2+]. The conformation of the complexes, arrived at on the basis of the data, seem to indicate a rigid part encompassing Ca2+, liganded to 3 oxygens of the molecule, viz., the carbonyl, the substituted tetrahydrofuran ring and the substituted pyran ring oxygens (apart from possibly, the liganding provided by nitrogen atoms of the solvent molecules), and a flexible part consisting of the salicylic acid group of the molecule.

Near infrared spectroscopy as a rapid tool to measure volatile aroma compounds in Riesling wine: Possibilities and limits

Volatile chemical compounds responsible for the aroma of wine are derived from a number of different biochemical and chemical pathways. These chemical compounds are formed during grape berry metabolism, crushing of the berries, fermentation processes (i.e. yeast and malolactic bacteria) and also from the ageing and storage of wine. Not surprisingly, there are a large number of chemical classes of compounds found in wine which are present at varying concentrations (ng L-1 to mg L-1), exhibit differing potencies, and have a broad range of volatilities and boiling points. The aim of this work was to investigate the potential use of near infrared (NIR) spectroscopy combined with chemometrics as a rapid and low-cost technique to measure volatile compounds in Riesling wines. Samples of commercial Riesling wine were analyzed using an NIR instrument and volatile compounds by gas chromatography (GC) coupled with selected ion monitoring mass spectrometry. Correlation between the NIR and GC data were developed using partial least-squares (PLS) regression with full cross validation (leave one out). Coefficients of determination in cross validation (R 2) and the standard error in cross validation (SECV) were 0.74 (SECV: 313.6 μg L−1) for esters, 0.90 (SECV: 20.9 μg L−1) for monoterpenes and 0.80 (SECV: 1658 ?g L-1) for short-chain fatty acids. This study has shown that volatile chemical compounds present in wine can be measured by NIR spectroscopy. Further development with larger data sets will be required to test the predictive ability of the NIR calibration models developed.

Ce CORE level X-ray photo electron spectroscopy of CeX2Si2 (X = Fe, Co, Ni and Cu)

Ce(3d) and (4d) core level XPS spectra of CeX = Fe, Co, Ni and Cu) suggest that the mean valence of Ce was as well as 4f hybridization strength decrease systematically from Fe to Cu. This observation is in agreement with the results of Bremstrahlung Isochromat Spectroscopy (BIS), but in disagreement with LIII-edge data reported earlier.

Coherence transfer via longitudinal spin order generalized pulse pair filtering for pure phase two-dimensional NMR spectroscopy

A generalized pulse pair has been suggested in which the longitudinal spin order is retained and the transverse components cancelled by random variation of the interval between pulses, in successive applications of the two-dimensional NMR algorithm. This method leads to pure phases and has been exploited to provide a simpler scheme for two-spin filtering and for pure phase spectroscopy in multiple-quantum-filtered two-dimensional NMR experiments.

Rapid isolation and detection of erythropoietin in blood plasma by magnetic core gold nanoparticles and portable Raman spectroscopy

Isolating, purifying, and identifying proteins in complex biological matrices is often difficult, time consuming, and unreliable. Herein we describe a rapid screening technique for proteins in biological matrices that combines selective protein isolation with direct surface enhanced Raman spectroscopy (SERS) detection. Magnetic core gold nanoparticles were synthesised, characterised, and subsequently functionalized with recombinant human erythropoietin (rHuEPO)-specific antibody. The functionalized nanoparticles were used to capture rHuEPO from horse blood plasma within 15 minutes. The selective binding between the protein and the functionalized nanoparticles was monitored by SERS. The purified protein was then released from the nanoparticles’ surface and directly spectroscopically identified on a commercial nanopillar SERS substrate. ELISA independently confirmed the SERS identification and quantified the released rHuEPO. Finally, the direct SERS detection of the extracted protein was successfully demonstrated for in-field screening by a handheld Raman spectrometer within 1 minute sample measurement time.

Diet quality and liveweight gain of steers grazing Leucaena-grass pasture estimated with faecal near infrared reflectance spectroscopy (F.NIRS)

Three drafts of Bos indicus cross steers (initially 178-216 kg) grazed Leucaena-grass pasture [Leucaena leucocephala subspecies glabrata cv. Cunningham with green panic (Panicum maximum cv. trichoglume)] from late winter through to autumn during three consecutive years in the Burnett region of south-east Queensland. Measured daily weight gain (DWGActual) of the steers was generally 0.7-1.1 kg/day during the summer months. Estimated intakes of metabolisable energy and dry matter (DM) were calculated from feeding standards as the intakes required by the steers to grow at the DWGActual. Diet attributes were predicted from near infrared reflectance spectroscopy spectra of faeces (F.NIRS) using established calibration equations appropriate for northern Australian forages. Inclusion of some additional reference samples from cattle consuming Leucaena diets into F.NIRS calibrations based on grass and herbaceous legume-grass pastures improved prediction of the proportion of Leucaena in the diet. Mahalanobis distance values supported the hypothesis that the F.NIRS predictions of diet crude protein concentration and DM digestibility (DMD) were acceptable. F.NIRS indicated that the percentage of Leucaena in the diet varied widely (10-99%). Diet crude protein concentration and DMD were usually high, averaging 12.4 and 62%, respectively, and were related asymptotically to the percentage of Leucaena in the diet (R2 = 0.48 and 0.33, respectively). F.NIRS calibrations for DWG were not satisfactory to predict this variable from an individual faecal sample since the s.e. of prediction were 0.33-0.40 kg/day. Cumulative steer liveweight (LW) predicted from F.NIRS DWG calibrations, which had been previously developed with tropical grass and grass-herbaceous legume pastures, greatly overestimated the measured steer LW; therefore, these calibrations were not useful. Cumulative steer LW predicted from a modified F.NIRS DWG calibration, which included data from the present study, was strongly correlated (R2 = 0.95) with steer LW but overestimated LW by 19-31 kg after 8 months. Additional reference data are needed to develop robust F.NIRS calibrations to encompass the diversity of Leucaena pastures of northern Australia. In conclusion, the experiment demonstrated that F.NIRS could improve understanding of diet quality and nutrient intake of cattle grazing Leucaena-grass pasture, and the relationships between nutrient supply and cattle growth.

Quantitative assessment of total phenol contents of European oak (Quercus petraea and Quercus robur) by diffuse reflectance NIR spectroscopy on solid wood surfaces

Near infrared spectroscopy (NIRS) combined with multivariate analysis techniques was applied to assess phenol content of European oak. NIRS data were firstly collected directly from solid heartwood surfaces: in doing so, the spectra were recorded separately from the longitudinal radial and the transverse section surfaces by diffuse reflectance. The spectral data were then pretreated by several pre-processing procedures, such as multiplicative scatter correction, first derivative, second derivative and standard normal variate. The tannin contents of sawmill collected from the longitudinal radial and transverse section surfaces were determined by quantitative extraction with water/methanol (1:4, by vol). Then, total phenol contents in tannin extracts were measured by the Folin-Ciocalteu method. The NIR data were correlated against the Folin-Ciocalteu results. Calibration models built with partial least squares regression displayed strong correlation - as expressed by high determination correlation coefficient (r2) and high ratio of performance to deviation (RPD) - between measured and predicted total phenols content, and weak calibration and prediction errors (RMSEC, RMSEP). The best calibration was provided with second derivative spectra (r2 value of 0.93 for the longitudinal radial plane and of 0.91 for the transverse section plane). This study illustrates that the NIRS technique when used in conjunction with multivariate analysis could provide reliable, quick and non-destructive assessment of European oak heartwood extractives.

Potential of VIS-NIR Spectroscopy to predict perceived ‘muddy’ taint in australian farmed barramundi

Sensory analysis of food involves the measurement, interpretation and understanding of human responses to the properties of food perceived by the senses such as sight, smell, and taste (Cozzolino et al. 2005). It is important to have a quantitative means for assessing sensory properties in a reasonable way, to enable the food industry to rapidly respond to the changing demands of both consumers and the market. Aroma and flavour are among the most important properties for the consumer, and numerous studies have been performed in attempts to find correlations between sensory qualities and objective instrumental measurements. Rapid instrumental methods such as near infrared spectroscopy (NIR) might be advantageous to predict quality of different foods and agricultural products due to the speed of analysis, minimum sample preparation and low cost. The advantages of such technologies is not only to assess chemical structures but also to build an spectrum, characteristic of the sample, which behaves as a “finger print” of the sample.

The determination of essential oils in Sandalwood via NIR Spectroscopy

Sandalwood oil is widely used in the medicinal, cosmetic and aromatherapy industries. The oil is distilled from the heartwood of the sandalwood tree Santalum - a genus of hemi-parasitic tree species occurring throughout South and Southeast Asia, Australia and the Pacific. With international concern on the sustainability Sandalwood oil (Fox, 2000), the quality of oil entering the market is being compromised either through extraction from underdeveloped heartwoods or through adulteration with lower grade Sandalwood oils or synthetic substitutes (Howes et al. 2004). Although no standard method exists to assess the quality of Sandalwood oil, the International Organisation for Standardisation recommends GCMS analysis of santalol oil content. NIR spectroscopy has had a demonstrated success for other essential oils (Schulz et al. 2004, Steur et al. 2001). In addition, NIR spectroscopy has also been applied as both a qualitative and quantitative analytical tool in the forestry industry (Steur et al. 2001). This project aimed to assess the ability of NIR spectroscopy as a non-invasive, rapid and cheap analytical alternative to GCMS for Santalol determination.

Exploring the potential of VIS-NIR spectroscopy to predict sensory properties of foods

Sensory analysis of food involves the measurement, interpretation and understanding of human responses to the properties of food perceived by the senses such as sight, smell, and taste (Cozzolino et al. 2005). It is important to have a quantitative means for assessing sensory properties in a reasonable way, to enable the food industry to rapidly respond to the changing demands of both consumers and the market. Aroma and flavour are among the most important properties for the consumer and numerous studies have been performed in attempts to find correlations between sensory qualities and objective instrumental measurements. Rapid, non-destructive instrumental methods such as near infrared spectroscopy (NIR) might be advantageous to predict quality of food and agricultural products due to the speed of analysis, minimum sample preparation and low cost. The advantages of such technologies are not only to assess chemical structures but also to build a spectrum, characteristic of the sample, which behaves as a “finger print”.