H NMR-based approach to determine the geographical origin and cultivation method of roasted coffee.

A comprehensive study of 603 roasted arabica coffee samples using NMR fingerprinting and multivariate data analysis was performed to differentiate coffee samples according to their geographical origin and cultivation method. Both lipophilic and hydrophilic coffee metabolites were recorded using H NMR spectroscopy, and principal component analysis followed by linear discriminant analysis (PCA-LDA) was applied. Coffee samples were fist differentiated according to their continents of origin followed by discrimination of coffee samples from Brazil, Ethiopia, and Colombia from coffee samples originating from another continent.

Comparative Analysis of LC-ESI-IM-qToF-MS and FT-NIR Spectroscopy Approaches for the Authentication of Organic and Conventional Eggs.

The importance of animal welfare and the organic production of chicken eggs has increased in the European Union in recent years. Legal regulation for organic husbandry makes the production of organic chicken eggs more expensive compared to conventional husbandry and thus increases the risk of food fraud. Therefore, the aim of this study was to develop a non-targeted lipidomic LC-ESI-IM-qToF-MS method based on 270 egg samples, which achieved a classification accuracy of 96.

Differentiation of meat species of raw and processed meat based on polar metabolites using H NMR spectroscopy combined with multivariate data analysis.

Meat species of raw meat and processed meat products were investigated by H NMR spectroscopy with subsequent multivariate data analysis. Sample preparation was based on aqueous extraction combined with ultrafiltration in order to reduce macromolecular components in the extracts. H NMR data was analyzed by using a non-targeted approach followed by principal component analysis (PCA), linear discrimination analysis (LDA), and cross-validation (CV) embedded in a Monte Carlo (MC) resampling approach.

Nontargeted Analysis of Lipid Extracts Using H NMR Spectroscopy Combined with Multivariate Statistical Analysis to Discriminate between the Animal Species of Raw and Processed Meat.

The animal species of raw meat and processed meat products was determined by H NMR spectroscopy with subsequent multivariate data analysis. Sample preparation was based on comprehensive lipid extraction to capture nonpolar and polar (amphiphilic) fat components of meat. A nontargeted approach was used to analyze the H NMR data, followed by a principal component analysis, linear discrimination analysis, and cross-validation embedded in a Monte Carlo re-sampling approach.

Coffee Silver Skin: Chemical Characterization with Special Consideration of Dietary Fiber and Heat-Induced Contaminants.

Coffee silver skin is produced in large amounts as a by-product during the coffee roasting process. In this study, coffee silver skin of the species L. and Pierre ex A.

A Quantitative H NMR Method for Screening Cannabinoids in CBD Oils.

Toxicologically relevant levels of the psychoactive ∆-tetrahydocannabinol (∆-THC) as well as high levels of non-psychoactive cannabinoids potentially occur in CBD (cannabidiol) oils. For consumer protection in the fast-growing CBD oil market, facile and rapid quantitative methods to determine the cannabinoid content are crucial. However, the current standard method, i.

Rapid Approach to Determine Propionic and Sorbic Acid Contents in Bread and Bakery Products Using H NMR Spectroscopy.

The food additive sorbic acid is considered as an effective preservative for certain cereal products, and propionic acid is commonly added in bakery wares, e.g., bread and fine bakery wares.

Fully Automated Identification of Coffee Species and Simultaneous Quantification of Furfuryl Alcohol Using NMR Spectroscopy.

Background: Coffee is a popular beverage with two species, Coffea canephora and C. arabica, being commercially exploited. The quality and commercial value of coffee is dependent on species and processing.

Application of H Nuclear Magnetic Resonance Spectroscopy as Spirit Drinks Screener for Quality and Authenticity Control.

Due to legal regulations, the rise of globalised (online) commerce and the need for public health protection, the analysis of spirit drinks (alcoholic beverages >15% vol) is a task with growing importance for governmental and commercial laboratories. In this article a newly developed method using nuclear magnetic resonance (NMR) spectroscopy for the simultaneous determination of 15 substances relevant to assessing the quality and authenticity of spirit drinks is described. The new method starts with a simple and rapid sample preparation and does not need an internal standard.

Validation of a Quantitative Proton Nuclear Magnetic Resonance Spectroscopic Screening Method for Coffee Quality and Authenticity (NMR Coffee Screener).

Monitoring coffee quality as a means of detecting and preventing economically motivated fraud is an important aspect of international commerce today. Therefore, there is a compelling need for rapid high throughput validated analytical techniques such as quantitative proton nuclear magnetic resonance (NMR) spectroscopy for screening and authenticity testing. For this reason, we sought to validate an H NMR spectroscopic method for the routine screening of coffee for quality and authenticity.

Direct H NMR Quantitation of Valuable Furan Fatty Acids in Fish Oils and Fish Oil Fractions.

Furan fatty acids (FuFAs) are a class of naturally occurring minor fatty acids with fish as the richest food source. Typically, FuFA analysis is cumbersome and involves several steps. We developed a quantitative H NMR method (qNMR) in which fish oil samples were directly measured after dilution with CDCl stabilized with silver (which was essential to prevent formation of radicals) and addition of an internal standard.

NMR-based differentiation of conventionally from organically produced chicken eggs in Germany.

Both the German and European organic food markets are growing fast, and there is also a rising demand for organic chicken eggs. Consumers are willing to pay higher prices for organic eggs produced in an animal-appropriate environment considering animal welfare. Strict labelling requirements do not prevent chicken eggs from being a subject of food fraud.

Potential Antagonistic Effects of Acrylamide Mitigation during Coffee Roasting on Furfuryl Alcohol, Furan and 5-Hydroxymethylfurfural.

The four heat-induced coffee contaminants-acrylamide, furfuryl alcohol (FA), furan and 5-hydroxymethylfurfural (HMF)-were analyzed in a collective of commercial samples as well as in a seeds roasted under controlled conditions from very light Scandinavian style to very dark Neapolitan style profiles. Regarding acrylamide, average contents in commercial samples were lower than in a previous study in 2002 (195 compared to 303 µg/kg). The roasting experiment confirmed the inverse relationship between roasting degree and acrylamide content, i.

Analytical Methods for the Determination of Mineral Oil Saturated Hydrocarbons (MOSH) and Mineral Oil Aromatic Hydrocarbons (MOAH)-A Short Review.

Mineral oils (such as paraffinum liquidum or white oil), which consist of mineral oil saturated hydrocarbons (MOSH) and mineral oil aromatic hydrocarbons (MOAH), are widely applied in various consumer products such as medicines and cosmetics. Contamination of food with mineral oil may occur by migration of mineral oil containing products from packaging materials, or during the food production process, as well as by environmental contamination during agricultural production. Considerable analytical interest was initiated by the potential adverse health effects, especially carcinogenic effects of some aromatic hydrocarbons.

Detection of counterfeit brand spirits using H NMR fingerprints in comparison to sensory analysis.

Beverage fraud involving counterfeiting of brand spirits is an increasing problem not only due to deception of the consumer but also because it poses health risks e.g. from possible methanol admixture.

Application of F NMR Spectroscopy for Content Determination of Fluorinated Pharmaceuticals.

A simple, rapid, and selective quantitative nuclear magnetic resonance spectroscopic method was evaluated for the determination of the content of fluorinated pharmaceuticals. F NMR spectra were either obtained in dimethylsulfoxide- or aqueous buffer, using trifluoroacetic acid as internal standard. Quantification of 13 fluorine-containing pharmaceuticals spanning various pharmacological classes was accomplished using the proposed method.

Evaluation of mineral oil saturated hydrocarbons (MOSH) and mineral oil aromatic hydrocarbons (MOAH) in pure mineral hydrocarbon-based cosmetics and cosmetic raw materials using H NMR spectroscopy.

Mineral hydrocarbons consist of two fractions, mineral oil saturated hydrocarbons (MOSH) and mineral oil aromatic hydrocarbons (MOAH). MOAH is a potential public health hazard because it may include carcinogenic polycyclic compounds. In the present study, 400 MHz nuclear magnetic resonance (NMR) spectroscopy was introduced, in the context of official controls, to measure MOSH and MOAH in raw materials or pure mineral hydrocarbon final products (cosmetics and medicinal products).

Evaluation of Calligonum azel Maire, a North African desert plant, for its nutritional potential as a sustainable food and feed.

This study is the first to evaluate the potential of Calligonum azel Maire as a food ingredient. The plant materials flowers, leaves, stems and roots were analyzed by wet-chemical and instrumental methods for major and minor composition. The highest protein and sugar contents were recorded in the flowers (17.

Rapid NMR determination of inorganic cations in food matrices: Application to mineral water.

A nuclear magnetic resonance (NMR) method was developed to quantify cations in mineral water. The procedure was based on integration of signals from metal-ethylenediaminetetraacetic acid (EDTA) complexes at δ 2.70ppm for Mg and δ 2.

Carcinogenic compounds in alcoholic beverages: an update.

The consumption of alcoholic beverages has been classified as carcinogenic to humans by the International Agency for Research on Cancer (IARC) since 1988. More recently, in 2010, ethanol as the major constituent of alcoholic beverages and its metabolite acetaldehyde were also classified as carcinogenic to humans. Alcoholic beverages as multi-component mixtures may additionally contain further known or suspected human carcinogens as constituent or contaminant.

Benzaldehyde in cherry flavour as a precursor of benzene formation in beverages.

During sampling and analysis of alcohol-free beverages for food control purposes, a comparably high contamination of benzene (up to 4.6μg/L) has been detected in cherry-flavoured products, even when they were not preserved using benzoic acid (which is a known precursor of benzene formation). There has been some speculation in the literature that formation may occur from benzaldehyde, which is contained in natural and artificial cherry flavours.

Standardless multicomponent qNMR analysis of compounds with overlapped resonances based on the combination of ICA and PULCON.

A fast and reliable nuclear magnetic resonance (NMR) method for quantitative analysis of targeted compounds with overlapped signals in complex mixtures has been established. The method is based on the combination of chemometric treatment for spectra deconvolution and the PULCON principle (pulse length based concentration determination) for quantification. Independent component analysis (ICA) (mutual information least dependent component analysis (MILCA) algorithm) was applied for spectra deconvolution in up to six component mixtures with known composition.

Combined chemometric analysis of (1)H NMR, (13)C NMR and stable isotope data to differentiate organic and conventional milk.

The increased sales of organically produced food create a strong need for analytical methods, which could authenticate organic and conventional products. Combined chemometric analysis of (1)H NMR-, (13)C NMR-spectroscopy data, stable-isotope data (IRMS) and α-linolenic acid content (gas chromatography) was used to differentiate organic and conventional milk. In total 85 raw, pasteurized and ultra-heat treated (UHT) milk samples (52 organic and 33 conventional) were collected between August 2013 and May 2014.

Independent components analysis to increase efficiency of discriminant analysis methods (FDA and LDA): Application to NMR fingerprinting of wine.

Discriminant analysis (DA) methods, such as linear discriminant analysis (LDA) or factorial discriminant analysis (FDA), are well-known chemometric approaches for solving classification problems in chemistry. In most applications, principle components analysis (PCA) is used as the first step to generate orthogonal eigenvectors and the corresponding sample scores are utilized to generate discriminant features for the discrimination. Independent components analysis (ICA) based on the minimization of mutual information can be used as an alternative to PCA as a preprocessing tool for LDA and FDA classification.