scholarly journals High-Throughput Phenotyping Approach for Screening Major Carotenoids of Tomato by Handheld Raman Spectroscopy Using Chemometric Methods

Sensors ◽  
2020 ◽  
Vol 20 (13) ◽  
pp. 3723 ◽  
Author(s):  
Hacer Akpolat ◽  
Mark Barineau ◽  
Keith A. Jackson ◽  
Mehmet Z. Akpolat ◽  
David M. Francis ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
High Performance ◽  
Prediction Models ◽  
Least Squares Regression ◽  
Family Farms ◽  
Non Invasive ◽  
Uv Visible ◽  
The Ohio State University ◽  
Non Destructive ◽  
Β Carotene

Our objective was to develop a rapid technique for the non-invasive profiling and quantification of major tomato carotenoids using handheld Raman spectroscopy combined with pattern recognition techniques. A total of 106 samples with varying carotenoid profiles were provided by the Ohio State University Tomato Breeding and Genetics program and Lipman Family Farms (Naples, FL, USA). Non-destructive measurement from the surface of tomatoes was performed by a handheld Raman spectrometer equipped with a 1064 nm excitation laser, and data analysis was performed using soft independent modelling of class analogy (SIMCA)), artificial neural network (ANN), and partial least squares regression (PLSR) for classification and quantification purposes. High-performance liquid chromatography (HPLC) and UV/visible spectrophotometry were used for profiling and quantification of major carotenoids. Seven groups were identified based on their carotenoid profile, and supervised classification by SIMCA and ANN clustered samples with 93% and 100% accuracy based on a validation test data, respectively. All-trans-lycopene and β-carotene levels were measured with a UV-visible spectrophotometer, and prediction models were developed using PLSR and ANN. Regression models developed with Raman spectra provided excellent prediction performance by ANN (rpre = 0.9, SEP = 1.1 mg/100 g) and PLSR (rpre = 0.87, SEP = 2.4 mg/100 g) for non-invasive determination of all-trans-lycopene in fruits. Although the number of samples were limited for β-carotene quantification, PLSR modeling showed promising results (rcv = 0.99, SECV = 0.28 mg/100 g). Non-destructive evaluation of tomato carotenoids can be useful for tomato breeders as a simple and rapid tool for developing new varieties with novel profiles and for separating orange varieties with distinct carotenoids (high in β-carotene and high in cis-lycopene).

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

Sensors ◽  
2021 ◽  
Vol 21 (18) ◽  
pp. 6278
Author(s):  
Ahmed Menevseoglu ◽  
Didem P. Aykas ◽  
Beatriz Hatta-Sakoda ◽  
Victor Hugo Toledo-Herrera ◽  
Luis E. Rodriguez-Saona
Keyword(s):  
Prediction Models ◽  
Least Squares Regression ◽  
Non Invasive ◽  
Calibration Models ◽  
Excitation Laser ◽  
Ft Ir ◽  
Online Stores ◽  
Non Destructive ◽  
Ft Ir 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.

Beyond Death: Forensic Investigations of pre-Columbian Mummies from the Tarapacá Valley, Chile, Using Variable Pressure SEM and Raman Spectroscopy

2007 ◽  
Vol 15 (6) ◽  
pp. 6-11 ◽  
Author(s):  
S.V. Prikhodko ◽  
C. Fischer ◽  
R. Boytner ◽  
M. C. Lozada ◽  
M. Uribe ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Chemical Characterization ◽  
Quantitative Information ◽  
Mortuary Practices ◽  
Variable Pressure ◽  
Scientific Investigations ◽  
Non Invasive ◽  
Archaeological Materials ◽  
Non Destructive

Variable pressure scanning electron microscopy (VPSEM) coupled with other non-destructive analytical methods, such as energy dispersive (EDS) and Raman spectroscopy (RS) offers new capabilities for non-invasive imaging and chemical characterization of archaeological materials. This article underlines the application of VPSEM-EDS-RS on bioarchaeological specimens of pre-Columbian mummies from the Tarapacá Valley in northern Chile. The aim of the scientific investigations is to identify nonanatomical features and to provide qualitative and quantitative information at molecular levels, complementing the morphological record from studies in physical anthropology, in an effort to understand mortuary practices in the Tarapacá Valley and the effects of the burial environment in the preservation of mummified human remains.

scholarly journals Espectroscopia Raman e a Ciência do Patrimônio: aspectos gerais e panorama atual na América do Sul

2018 ◽  
Vol 15 (30) ◽  
pp. 344
Author(s):  
Dalva Lucia Araujo Faria
Keyword(s):  
Raman Spectroscopy ◽  
Cultural Heritage ◽  
South American ◽  
Research Groups ◽  
Chemical Methods ◽  
Non Invasive ◽  
Inelastic Light Scattering ◽  
Physico Chemical ◽  
American Research ◽  
Non Destructive

As últimas décadas tem presenciado um crescente aumento no uso de métodos físico-químicos de análise de bens culturais. Algumas dessas técnicas tem se mostrado particularmente úteis pelo caráter não invasivo e não destrutivo que apresentam e, dentre elas, a espectroscopia Raman apresenta posição de destaque. Neste artigo, essas características da técnica são detalhadas, bem como são apresentados os fundamentos teóricos do espalhamento inelástico de luz e discutidos alguns aspectos práticos de sua utilização. Finalmente, é apresentado um levantamento detalhado dos grupos de pesquisa da América do Sul, voltados ao estudo de bens culturais, que tem se utilizado dessa ferramenta analítica e em qual tipo de questionamentos vem sendo aplicada. Abstract: The last decades have witnessed an ever growing increase in the usage of physico-chemical methods to investigate cultural heritage problems. Some of these techniques are proving to be particularly useful in such a context, due to their non-invasive and non-destructive nature; among them, Raman spectroscopy occupies a prominent position. In this paper, such characteristics of the technique are detailed and the physical basis of inelastic light scattering are presented, together with some practical aspects of its applications. Finally, it is here offered a detailed survey in the literature on the South American research groups devoted to the investigation of cultural heritage issues who are using Raman spectroscopy, and the type of interrogation carried on. 

scholarly journals The development of green analytical methods to monitor adulteration in honey by UV-visible spectroscopy and chemometrics models

2020 ◽  
Vol 211 ◽  
pp. 02011
Author(s):  
Omar Elhamdaoui ◽  
Aimen El Orche ◽  
Houda Bouchafra ◽  
Miloud El Karbane ◽  
Amine Cheikh ◽  
...  
Keyword(s):  
Analytical Methods ◽  
Partial Least Squares Regression ◽  
Cross Validation ◽  
Essential Element ◽  
Support Vector ◽  
Least Squares Regression ◽  
Visible Spectroscopy ◽  
Uv Visible ◽  
Non Destructive

The development of green and environmentally friendly analytical methods for agri-food products is an essential element to be treated by green analytical chemistry. In this study, UV-Visible spectroscopy, combined with a mathematical and statistical or chemometrics algorithm, has been developed to monitor honey quality. Partial Least Squares Regression (PLS-R) and Support Vector Machine Learning Regression (SVM-R) showed an adequate quantification of the percentage of impurity. The use of these models demonstrates a high ability to predict the quality of honey. R-square’s high value shows this ability, and the low value of root mean square error of calibration and cross-validation (RMSECV, RMSEC). The results indicate that UV-Visible spectroscopy allied with the Chemometrics algorithms can provide a quick, non-destructive, green, and reliable method to control the quality and predict honey’s adulteration level.

scholarly journals Reflectance Spectroscopy for Non-Destructive Measurement and Genetic Analysis of Amounts and Types of Epicuticular Waxes on Onion Leaves

Molecules ◽  
2020 ◽  
Vol 25 (15) ◽  
pp. 3454 ◽  
Author(s):  
Eduardo D. Munaiz ◽  
Philip A. Townsend ◽  
Michael J. Havey
Keyword(s):  
Prediction Models ◽  
Full Range ◽  
Reflectance Spectroscopy ◽  
Thrips Tabaci ◽  
Gas Chromatography Mass Spectrometry ◽  
Spectral Features ◽  
Epicuticular Waxes ◽  
Least Squares Regression ◽  
Destructive Measurement ◽  
Non Destructive

Epicuticular waxes on the surface of plant leaves are important for the tolerance to abiotic stresses and plant–parasite interactions. In the onion (Allium cepa L.), the variation for the amounts and types of epicuticular waxes is significantly associated with less feeding damage by the insect Thrips tabaci (thrips). Epicuticular wax profiles are measured using used gas chromatography mass spectrometry (GCMS), which is a labor intensive and relatively expensive approach. Biochemical spectroscopy is a non-destructive tool for measurement and analysis of physiological and chemical features of plants. This study used GCMS and full-range biochemical spectroscopy to characterize epicuticular waxes on seven onion accessions with visually glossy (low wax), semi-glossy (intermediate wax), or waxy (copious wax) foliage, as well as a segregating family from the cross of glossy and waxy onions. In agreement with previous studies, GCMS revealed that the three main waxes on the leaves of a wild type waxy onion were the ketone hentriacontanone-16 (H16) and fatty alcohols octacosanol-1 (Oct) and triacontanol-1 (Tri). The glossy cultivar “Odourless Greenleaf” had a unique phenotype with essentially no H16 and Tri and higher amounts of Oct and the fatty alcohol hexacosanol-1 (Hex). Hyperspectral reflectance profiles were measured on leaves of the onion accessions and segregating family, and partial least-squares regression (PLSR) was utilized to generate a spectral coefficient for every wavelength and prediction models for the amounts of the three major wax components. PLSR predictions were robust with independent validation coefficients of determination at 0.72, 0.70, and 0.42 for H16, Oct, and Tri, respectively. The predicted amounts of H16, Oct, and Tri are the result of an additive effect of multiple spectral features of different intensities. The variation of reflectance for H16, Oct, and Tri revealed unique spectral features at 2259 nm, 645 nm, and 730 nm, respectively. Reflectance spectroscopy successfully revealed a major quantitative trait locus (QTL) for amounts of H16, Oct, and Tri in the segregating family, agreeing with previous genetic studies. This study demonstrates that hyperspectral signatures can be used for non-destructive measurement of major waxes on onion leaves as a basis for rapid plant assessment in support of developing thrips-resistant onions.

Archaeological investigations (archaeometry)

2018 ◽  
Vol 3 (9) ◽  
Author(s):  
Anastasia Rousaki ◽  
Luc Moens ◽  
Peter Vandenabeele
Keyword(s):  
Raman Spectroscopy ◽  
Organic Materials ◽  
Research Area ◽  
Fundamental Interest ◽  
Non Invasive ◽  
Wide Range ◽  
Research Questions ◽  
Non Destructive ◽  
Speed Of Analysis ◽  
Straightforward Interpretation

Abstract Archaeometry is the research area on the edge between humanities and natural sciences: it uses and optimises methods from chemistry, spectroscopy, physics, biology, etc. to help answering research questions from humanities. In general, these objects are investigated for several reasons. Besides the fundamental interest to know about the materials that were used in the past, the study of artefacts can support their preservation, either by helping to select optimal storage or display conditions, either by investigating decay pathways and suggesting solutions. Other reasons for art analysis include provenance studies, dating the artefact or identifying forgeries. Since several years, Raman spectroscopy is increasingly applied for the investigation of objects of art or archaeology. The technique is well-appreciated for the limited (or even absent) sample preparation, the relative straightforward interpretation of the spectra (by fingerprinting - comparing them against a database of reference pigments) and its speed of analysis. Moreover, the small spectral footprint – allowing to record a molecular spectrum of particles down to 1 µm, the typical size of pigment grains – is certainly a positive property of the technique. Raman spectroscopy can be considered as rather versatile, as inorganic as well as organic materials can be studied, and as the technique can gather information on crystalline as well as on non-crystalline phases. As a consequence, Raman spectroscopy can be used to study antique objects and twentieth-century synthetic (organic) materials – illustrating the wide range of applications. Finally, the technique is as non-destructive, provided the laser power is kept sufficiently low not to damage the artwork. In literature, the terms “non-invasive” and “non-destructive” are used, where the first term means that no sampling is involved, and the latter term indicates that no sample is taken or that during analysis the sample is not consumed (destroyed) and remains available for further analysis.

scholarly journals Raman Spectroscopy Enables Non-Invasive Identification of Mycotoxins p. Fusarium of Winter Wheat Seeds

Photonics ◽  
2021 ◽  
Vol 8 (12) ◽  
pp. 587
Author(s):  
Maksim N. Moskovskiy ◽  
Aleksey V. Sibirev ◽  
Anatoly A. Gulyaev ◽  
Stanislav A. Gerasimenko ◽  
Sergey I. Borzenko ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Winter Wheat ◽  
Accurate Identification ◽  
Non Invasive ◽  
Visual Identification ◽  
Seed Analysis ◽  
Spectroscopic Signatures ◽  
Non Destructive ◽  
Wheat Seeds

Identification of specific mycotoxins p. Fusarium contained in infected winter wheat seeds can be achieved by visually recognizing their distinctive phenotypic species. The visual identification (ID) of species is subjective and usually requires significant taxonomic knowledge. Methods for the determination of various types of mycotoxins of the p. Fusarium are laborious and require the use of chemical invasive research methods. In this research, we investigate the possibility of using Raman spectroscopy (RS) as a tag-free, non-invasive and non-destructive analytical method for the rapid and accurate identification of p. Fusarium. Varieties of the r. Fusarium can produce mycotoxins that directly affect the DNA, RNA and chemical structure of infected seeds. Analysis of spectra by RS methods and chemometric analysis allows the identification of healthy, infected and contaminated seeds of winter wheat with varieties of mycotoxins p. Fusarium. Raman seed analysis provides accurate identification of p. Fusarium in 96% of samples. In addition, we present data on the identification of carbohydrates, proteins, fiber and other nutrients contaminated with p. Fusarium seeds obtained using spectroscopic signatures. These results demonstrate that RS enables rapid, accurate and non-invasive screening of seed phytosanitary status.

Development of Quantitative Analysis Techniques for Saccharification Reactions Using Raman Spectroscopy

2018 ◽  
Vol 72 (11) ◽  
pp. 1606-1612 ◽  
Author(s):  
Anggara Maharadika ◽  
Bibin B. Andriana ◽  
AB Susanto ◽  
Hiroko Matsuyoshi ◽  
Hidetoshi Sato
Keyword(s):  
Raman Spectroscopy ◽  
Quantitative Analysis ◽  
Conventional Method ◽  
Prediction Models ◽  
Plant Tissues ◽  
Least Squares Regression ◽  
Specific Enzyme ◽  
Raman Analysis ◽  
Good Agreement

A technique for the analysis of saccharification reactions by a specific enzyme was developed on the basis of Raman spectroscopy using multivariate analysis. It is a microvolume, quantitative, and in situ technique, which can be used for studying saccharification processes in plant tissues. Prediction models for quantitative analysis of maltose, glucose, and starch were built with partial least squares regression (PLSR) analysis to monitor the saccharification process caused by α-amylase. We examined the reliability of the prediction models built using seven test samples. The spectral regions used to build the models were optimized for each sugar and were selected in such a manner that they did not overlap with strong protein and lipid bands that generally exist in plant tissues. The models were validated by monitoring the composition of reduced sugars and starch in a reactor and by comparing the results with those obtained by a conventional method. The results of Raman analysis and the conventional method showed good agreement for the reaction with α-amylase; however, it is not perfect for reactions with a different enzyme, especially β-amylase. The results suggest that the present Raman technique is reliable and useful for sugar analysis. However, the prediction model built for a specific enzyme is valid only for that enzyme.

scholarly journals Transmission Raman Spectroscopic Quantification of Active Pharmaceutical Ingredient in Coated Tablets of Hot-Melt Extruded Amorphous Solid Dispersion

2019 ◽  
Vol 74 (1) ◽  
pp. 108-115
Author(s):  
Yemin Liu ◽  
Jayanth Doddi ◽  
Yanbing Zheng ◽  
Vivien Ho ◽  
Maurice Pheil ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Solid Dispersion ◽  
High Performance ◽  
Amorphous Solid ◽  
Cost Effective ◽  
Active Pharmaceutical Ingredient ◽  
Amorphous Solid Dispersion ◽  
Least Squares Regression ◽  
Transmission Raman ◽  
Hot Melt

Transmission Raman spectroscopy is an emerging technique, capable of quantitative analysis of drug products nondestructively using a multivariate data analysis approach. We developed and validated a chemometric method to quantify the active pharmaceutical ingredient in coated tablets of hot-melt extruded amorphous solid dispersion. A partial least squares regression (PLSR) model was developed and validated based on transmission Raman spectra data collected from coated tablet samples with variations in the content of active pharmaceutical ingredient, excipients, water content, a key oxidative degradant, milled extrudate particle size distribution, and tablet hardness. The method was proven to be accurate, linear, specific, and robust. Our work demonstrates that transmission Raman spectroscopy (TRS) is a viable, cost-effective, secondary method to high-performance liquid chromatography (HPLC) for quantitation of active pharmaceutical ingredient (API) in coated tablets of hot-melt extruded amorphous solid dispersion.

scholarly journals Authenticity Assessment and Fraud Quantitation of Coffee Adulterated with Chicory, Barley, and Flours by Untargeted HPLC-UV-FLD Fingerprinting and Chemometrics

Foods ◽  
2021 ◽  
Vol 10 (4) ◽  
pp. 840
Author(s):  
Nerea Núñez ◽  
Javier Saurina ◽  
Oscar Núñez
Keyword(s):  
Least Squares ◽  
Partial Least Squares ◽  
High Performance ◽  
Prediction Models ◽  
Extraction Procedure ◽  
Gradient Elution ◽  
Reversed Phase ◽  
Prediction Errors ◽  
Least Squares Regression ◽  
Authenticity Assessment

Coffee, one of the most popular drinks around the world, is also one of the beverages most susceptible of being adulterated. Untargeted high-performance liquid chromatography with ultraviolet and fluorescence detection (HPLC-UV-FLD) fingerprinting strategies in combination with chemometrics were employed for the authenticity assessment and fraud quantitation of adulterated coffees involving three different and common adulterants: chicory, barley, and flours. The methodologies were applied after a solid–liquid extraction procedure with a methanol:water 50:50 (v/v) solution as extracting solvent. Chromatographic fingerprints were obtained using a Kinetex® C18 reversed-phase column under gradient elution conditions using 0.1% formic acid aqueous solution and methanol as mobile phase components. The obtained coffee and adulterants extract HPLC-UV-FLD fingerprints were evaluated by partial least squares regression-discriminants analysis (PLS-DA) resulting to be excellent chemical descriptors for sample discrimination. One hundred percent classification rates for both PLS-DA calibration and prediction models were obtained. In addition, Arabica and Robusta coffee samples were adulterated with chicory, barley, and flours, and the obtained HPLC-UV-FLD fingerprints subjected to partial least squares (PLS) regression, demonstrating the feasibility of the proposed methodologies to assess coffee authenticity and to quantify adulteration levels (down to 15%), showing both calibration and prediction errors below 1.3% and 2.4%, respectively.

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