Characterization of phytochemicals from twisted-leaf garlic (Allium obliquum L.) using liquid chromatography coupled with electrospray ionization quadrupole time-of-flight mass spectrometry.

INTRODUCTION: Twisted-leaf garlic (Allium obliquum L.) is a wild Allium species, which is traditionally used as aroma plant for culinary purposes due to its unique, garlic-like flavor. It represents an interesting candidate for domestication, breeding and cultivation. OBJECTIVES: The objective of this work was to explore and comprehensively characterize polar and semi-polar phytochemicals accumulating in leaves and bulbs of A. obliquum. METHOD: Plant material obtained from a multiyear field trial was analyzed using a metabolite profiling workflow based on ultra-high performance liquid chromatography-coupled electrospray ionization quadrupole time-of-flight mass spectrometry (UHPLC/ESI-QTOFMS) and two chromatographic methods. For annotation of metabolites, tandem mass spectrometry experiments were carried out and the resulting accurate-mass collision-induced dissociation (CID) mass spectra interpreted. Onion and garlic bulb extracts were used as reference samples. RESULTS: Important metabolite classes influencing nutritional, sensory and technological properties were detected and structurally characterized including fructooligosaccharides with a degree of polymerization of 3-5, S-alk(en)ylcysteine sulfoxides and other S-substituted cysteine conjugates, flavonoids including O- and C-glycosylated flavones as well as O-glycosylated flavonols, steroidal saponins, hydroxycinnamic acid conjugates, phenylethanoids and free sphingoid bases. In addition, quantitative data for non-structural carbohydrates, S-alk(en)ylcysteine sulfoxides and flavonoids are provided. CONCLUSION: The compiled analytical data including CID mass spectra of more than 160 annotated metabolites provide for the first time a phytochemical inventory of A. obliquum and lay the foundation for its further use as aroma plant in food industry.

Corrigendum: Facing energy limitations - approaches to increase basil (Ocimum basilicum L.) growth and quality by different increasing light intensities emitted by a broadband LED light spectrum (400-780 nm).

[This corrects the article DOI: 10.3389/fpls.2022.1055352.].

Facing energy limitations - approaches to increase basil (Ocimum basilicum L.) growth and quality by different increasing light intensities emitted by a broadband LED light spectrum (400-780 nm).

Based on the current trend towards broad-bandwidth LED light spectra for basil productions in multi-tiered controlled-environment horticulture, a recently developed white broad-bandwidth LED light spectrum (400-780 nm) including far-red wavelengths with elevated red and blue light fractions was employed to cultivate basil. Four Ocimum basilicum L. cultivars (cv. Anise, cv. Cinnamon, cv. Dark Opal and cv. Thai Magic) were exposed to two different rising light intensity conditions (ILow and IHigh). In dependence of the individual cultivar-specific plant height increase over time, basil cultivars were exposed to light intensities increasing from ~ 100 to ~ 200 µmol m-2 s-1 under ILow, and from 200 to 400 µmol m-2 s-1 under IHigh (due to the exponential light intensity increases with decreasing proximity to the LED light fixtures). Within the first experiment, basils' morphological developments, biomass yields and time to marketability under both light conditions were investigated and the energy consumptions were determined to calculate the basils' light use efficiencies. In detail, cultivar-dependent differences in plant height, leaf and branch pair developments over time are described. In comparison to the ILow light conditions, IHigh resulted in accelerated developments and greater yields of all basil cultivars and expedited their marketability by 3-5 days. However, exposure to light intensities above ~ 300 µmol m-2 s-1 induced light avoidance responses in the green-leafed basil cultivars cv. Anise, cv. Cinnamon and cv. Thai Magic. In contrast, ILow resulted in consumer-preferred visual qualities and greater biomass efficiencies of the green-leafed basil cultivars and are discussed as a result of their ability to adapt well to low light conditions. Contrarily to the green-leafed cultivars, purple-leafed cv. Dark Opal developed insufficiently under ILow, but remained light-tolerant under IHigh, which is related to its high anthocyanin contents. In a second experiment, cultivars' volatile organic compound (VOC) contents and compositions over time were investigated. While VOC contents per gram of leaf dry matter gradually decreased in purple-leafed cv. Dark Opal between seedling stage to marketability, their contents gradually increased in the green cultivars. Regardless of the light treatment applied, cultivar-specific VOC compositions changed tremendously in a developmental stage-dependent manner.

Essential Oils as Multicomponent Mixtures and Their Potential for Human Health and Well-Being.

Essential oils (EOs) and their individual volatile organic constituents have been an inherent part of our civilization for thousands of years. They are widely used as fragrances in perfumes and cosmetics and contribute to a healthy diet, but also act as active ingredients of pharmaceutical products. Their antibacterial, antiviral, and anti-inflammatory properties have qualified EOs early on for both, the causal and symptomatic therapy of a number of diseases, but also for prevention. Obtained from natural, mostly plant materials, EOs constitute a typical example of a multicomponent mixture (more than one constituent substances, MOCS) with up to several hundreds of individual compounds, which in a sophisticated composition make up the property of a particular complete EO. The integrative use of EOs as MOCS will play a major role in human and veterinary medicine now and in the future and is already widely used in some cases, e.g., in aromatherapy for the treatment of psychosomatic complaints, for inhalation in the treatment of respiratory diseases, or topically administered to manage adverse skin diseases. The diversity of molecules with different functionalities exhibits a broad range of multiple physical and chemical properties, which are the base of their multi-target activity as opposed to single isolated compounds. Whether and how such a broad-spectrum effect is reflected in natural mixtures and which kind of pharmacological potential they provide will be considered in the context of ONE Health in more detail in this review.

Increased Plant Quality, Greenhouse Productivity and Energy Efficiency with Broad-Spectrum LED Systems: A Case Study for Thyme (Thymus vulgaris L.).

A light-emitting diode (LED) system covering plant-receptive wavebands from ultraviolet to far-red radiation (360 to 760 nm, "white" light spectrum) was investigated for greenhouse productions of Thymus vulgaris L. Biomass yields and amounts of terpenoids were examined, and the lights' productivity and electrical efficiency were determined. All results were compared to two conventionally used light fixture types (high-pressure sodium lamps (HPS) and fluorescent lights (FL)) under naturally low irradiation conditions during fall and winter in Berlin, Germany. Under LED, development of Thymus vulgaris L. was highly accelerated resulting in distinct fresh yield increases per square meter by 43% and 82.4% compared to HPS and FL, respectively. Dry yields per square meter also increased by 43.1% and 88.6% under LED compared to the HPS and FL lighting systems. While composition of terpenoids remained unaffected, their quantity per gram of leaf dry matter significantly increased under LED and HPS as compared to FL. Further, the power consumption calculations revealed energy savings of 31.3% and 20.1% for LED and FL, respectively, compared to HPS. In conclusion, the implementation of a broad-spectrum LED system has tremendous potential for increasing quantity and quality of Thymus vulgaris L. during naturally insufficient light conditions while significantly reducing energy consumption.

Application of ATR-FTIR spectroscopy for profiling of non-structural carbohydrates in onion (Allium cepa L.) bulbs.

Qualitative and quantitative composition of non-structural carbohydrates comprising glucose, fructose, sucrose and fructooligosaccharides (FOS) is one of the key determinants of market suitability, storability and technological processability of onions. To develop a cost-effective and rapid tool for carbohydrate profiling, applicability of attenuated total reflectance Fourier-transform infrared (ATR-FTIR) spectroscopy of onion juice was investigated with special regard to FOS patterns. As reference, detailed carbohydrate profiles of onion juices were generated by high-performance liquid chromatography coupled with evaporative light scattering detection (HPLC-ELSD). Hierarchical cluster analysis (HCA) of ATR-FTIR spectra was successfully applied for classifying onions into fresh market, storage and dehydrator type according to HPLC-ELSD profiles. A bootstrapping method for automatized test-set validation by projection to latent structures (PLS) algorithms using HPLC and ATR-FTIR spectroscopy data was developed. Model statistics showed promising perspectives for reliable quantification of individual saccharides and sum parameters. The presented methodology allows estimating the nutritional and pre-biotic value directly during cultivation and processing.

Comprehensive profiling of semi-polar phytochemicals in whole wheat grains (Triticum aestivum) using liquid chromatography coupled with electrospray ionization quadrupole time-of-flight mass spectrometry.

INTRODUCTION: Wheat (Triticum aestivum) it is one of the most important staple food crops worldwide and represents an important resource for human nutrition. Besides starch, proteins and micronutrients wheat grains accumulate a highly diverse set of phytochemicals. OBJECTIVES: This work aimed at the development and validation of an analytical workflow for comprehensive profiling of semi-polar phytochemicals in whole wheat grains. METHOD: Reversed-phase ultra-high performance liquid chromatography coupled with electrospray ionization quadrupole time-of-flight mass spectrometry (UHPLC/ESI-QTOFMS) was used as analytical platform. For annotation of metabolites accurate mass collision-induced dissociation mass spectra were acquired and interpreted in conjunction with literature data, database queries and analyses of reference compounds. RESULTS: Based on reversed-phase UHPLC/ESI-QTOFMS an analytical workflow for comprehensive profiling of semi-polar phytochemicals in whole wheat grains was developed. For method development the extraction procedure and the chromatographic separation were optimized. Using whole grains of eight wheat cultivars a total of 248 metabolites were annotated and characterized by chromatographic and tandem mass spectral data. Annotated metabolites comprise hydroquinones, hydroxycinnamic acid amides, flavonoids, benzoxazinoids, lignans and other phenolics as well as numerous primary metabolites such as nucleosides, amino acids and derivatives, organic acids, saccharides and B vitamin derivatives. For method validation, recovery rates and matrix effects were determined for ten exogenous model compounds. Repeatability and linearity were assessed for 39 representative endogenous metabolites. In addition, the accuracy of relative quantification was evaluated for six exogenous model compounds. CONCLUSIONS: In conjunction with non-targeted and targeted data analysis strategies the developed analytical workflow was successfully applied to discern differences in the profiles of semi-polar phytochemicals accumulating in whole grains of eight wheat cultivars.

The Importance of Methyl-Branched Cuticular Hydrocarbons for Successful Host Recognition by the Larval Ectoparasitoid Holepyris sylvanidis.

Cuticular hydrocarbons (CHCs) of host insects are used by many parasitic wasps as contact kairomones for host location and recognition. As the chemical composition of CHCs varies from species to species, the CHC pattern represents a reliable indicator for parasitoids to discriminate host from non-host species. Holepyris sylvanidis is an ectoparasitoid of beetle larvae infesting stored products. Previous studies demonstrated that the larval CHC profile of the confused flour beetle, Tribolium confusum, comprises long chain linear and methyl-branched alkanes (methyl alkanes), which elicit trail following and host recognition in H. sylvanidis. Here we addressed the question, whether different behavioral responses of this parasitoid species to larvae of other beetle species are due to differences in the larval CHC pattern. Our study revealed that H. sylvanidis recognizes and accepts larvae of T. confusum, T. castaneum and T. destructor as hosts, whereas larvae of Oryzaephilus surinamensis were rejected. However, the latter species became attractive after applying a sample of T. confusum larval CHCs to solvent extracted larvae. Chemical analyses of the larval extracts revealed that CHC profiles of the Tribolium species were similar in their composition, while that of O. surinamensis differed qualitatively and quantitatively, i.e. methyl alkanes were present as minor components on the cuticle of all Tribolium larvae, but were absent in the O. surinamensis CHC profile. Furthermore, the parasitoid successfully recognized solvent extracted T. confusum larvae as hosts after they had been treated with a fraction of methyl alkanes. Our results show that methyl alkanes are needed for host recognition by H. sylvanidis.

Metabolomics Approaches for Analyzing Effects of Geographic and Environmental Factors on the Variation of Root Essential Oils of Ferula assa-foetida L.

Environmental factors shape the production and accumulation processes of plant secondary metabolites in medical and aromatic plants and thus their pharmacological and biological activity. Using an environmental metabolomics approach, we determined chemotypes and specific compounds on the basis of essential oils (EOs) from roots of 10 Iranian Ferula assa-foetida L. populations and related them to geographical, climate, and edaphic data. GC-MS revealed three distinct chemotypes characterized by (I) monoterpenes and Z-1-propenyl sec-butyl disulfide; (II) eudesmane sesquiterpenoids and α-agarofuran; and (III) Z- and E-1-propenyl sec-butyl disulfide. NIRS measurements indicated a similar but less distinct pattern. Structural equation models showed that EO constituents and content were directly influenced by edaphic factors (texture, pH, and iron, potassium, and aluminum content) and temperature and predominantly indirectly by latitude, longitude, and altitude. Predicting EO constituents or chemotypes by geographical, climate, and soil factors can be used in F. assa-foetida to select populations with specific EO characteristics.

Variation of Secondary Metabolite Profile of Zataria multiflora Boiss. Populations Linked to Geographic, Climatic, and Edaphic Factors.

Geographic location and connected environmental and edaphic factors like temperature, rainfall, soil type, and composition influence the presence and the total content of specific plant compounds as well as the presence of a certain chemotype. This study evaluated whether geographic, edaphic, and climatic information can be utilized to predict the presence of specific compounds from medicinal or aromatic plants. Furthermore, we tested rapid analytical methods based on near infrared spectroscopy (NIR) coupled with gas chromatography/flame ionization (GC/FID) and gas chromatography/mass spectrometry (GC/MS) analytical methods for characterization and classification metabolite profiling of Zataria multiflora Boiss. populations. Z. multiflora is an aromatic, perennial plant with interesting pharmacological and biological properties. It is widely dispersed in Iran as well as in Pakistan and Afghanistan. Here, we studied the effect of environmental factors on essential oil (EO) content and the composition and distribution of chemotypes. Our results indicate that this species grows predominantly in areas rich in calcium, iron, potassium, and aluminum, with mean rainfall of 40.46 to 302.72 mm·year-1 and mean annual temperature of 14.90°C to 28.80°C. EO content ranged from 2.75% to 5.89%. Carvacrol (10.56-73.31%), thymol (3.51-48.12%), linalool (0.90-55.38%), and p-cymene (1.66-13.96%) were the major constituents, which classified 14 populations into three chemotypes. Corresponding to the phytochemical cluster analysis, the hierarchical cluster analysis (HCA) based on NIR data also recognized the carvacrol, thymol, and linalool chemotypes. Hence, NIR has the potential to be applied as a useful tool to determine rapidly the chemotypes of Z. multiflora and similar herbs. EO and EO constituent content correlated with different geographic location, climate, and edaphic factors. The structural equation models (SEMs) approach revealed direct effects of soil factors (texture, phosphor, pH) and mostly indirect effects of latitude and altitude directly affecting, e.g., soil factors. Our approach of identifying environmental predictors for EO content, chemotype or presence of high amounts of specific compounds can help to select regions for sampling plant material with the desired chemical profile for direct use or for breeding.

Characterization of essential oil distribution in the root cross-section of Valeriana officinalis L. s.l. by using histological imaging techniques.

BACKGROUND: The essential oil is an important compound of the root and rhizome of medicinally used valerian (Valeriana officinalis L. s.l.), with a stated minimum content in the European pharmacopoeia. The essential oil is located in droplets, of which the position and distribution in the total root cross-section of different valerian varieties, root thicknesses and root horizons are determined in this study using an adapted fluorescence-microscopy and automatic imaging analysis method. The study was initiated by the following facts:A probable negative correlation between essential oil content and root thickness in selected single plants (elites), observed during the breeding of coarsely rooted valerian with high oil content.Higher essential oil content after careful hand-harvest and processing of the roots. RESULTS: In preliminary tests, the existence of oil containing droplets in the outer and inner regions of the valerian roots was confirmed by histological techniques and light-microscopy, as well as Fourier-transform infrared spectroscopy. Based on this, fluorescence-microscopy followed by image analysis of entire root cross-sections, showed that a large number of oil droplets (on average 43% of total oil droplets) are located close to the root surface. The remaining oil droplets are located in the inner regions (parenchyma) and showed varying density gradients from the inner to the outer regions depending on genotype, root thickness and harvesting depth. CONCLUSIONS: Fluorescence-microscopy is suitable to evaluate prevalence and distribution of essential oil droplets of valerian in entire root cross-sections. The oil droplet density gradient varies among genotypes. Genotypes with a linear rather than an exponential increase of oil droplet density from the inner to the outer parenchyma can be chosen for better stability during post-harvest processing. The negative correlation of essential oil content and root thickness as observed in our breeding material can be counteracted through a selection towards generally high oil droplet density levels, and large oil droplet sizes independent of root thickness.

Effect of Cultivar and Cultivation Year on the Metabolite Profile of Onion Bulbs ( Allium cepa L.).

This study investigated the variation of metabolite profiles of onion bulbs ( Allium cepa L.) depending on genetic and environmental factors. Nine onion cultivars ("Corrado", "Cupido", "Forum", "Hytech", "Picador", "Redlight", "Snowpack", "Stardust", "Sturon") with different scale color and dry matter content were grown in a two-year field trial. Using a recently established metabolite profiling approach based on liquid chromatography-coupled electrospray ionization quadrupole time-of-flight mass spectrometry, 106 polar and semipolar metabolites which belong to compound classes determining nutritional, sensory, and technological quality of onion bulbs such as saccharides, flavonoids, S-substitued cysteine conjugates, amino acids, and derived γ-glutamyl peptides were relatively quantitated in parallel. Statistical analyses of the obtained data indicated that depending on the compound class genetic and environmental factors differently contributed to variation of metabolite levels. For saccharides and flavonoids the genetic factor was the major source of variation, whereas for cysteine sulfoxides, amino acids, and peptides both genetic and environmental factors had a significant impact on corresponding metabolite levels.

Quantifying biochemical quality parameters in carrots (Daucus carota L.) - FT-Raman spectroscopy as efficient tool for rapid metabolite profiling.

Application of FT-Raman spectroscopy for simultaneous quantification of carotenoids, carbohydrates, polyacetylenes and phenylpropanoids with high bioactive potential was investigated in storage roots of Daucus carota. Within single FT-Raman experiment carbohydrates, carotenoids, and polyacetylenes could be reliably quantified with high coefficients of determination of R(2)>0.91. The most abundant individual representatives of each compound class could be quantified with comparably high quality resulting in R(2)=0.97 and 0.96 for α-carotene and ß-carotene, in R(2)=0.90 for falcarindiol (FaDOH), R(2)=0.99, 0.98 and 0.96 for fructose, glucose and sucrose. In contrast, application of FT-Raman spectroscopy for quantification of two laserine-type phenylpropanoids was investigated but failed due to low concentration and Raman response. Furthermore, evaluation of metabolic profiles by principle component analysis (PCA) revealed metabolic variety of carrot root composition depending on root color and botanical relationship.

Host Habitat Volatiles Enhance the Olfactory Response of the Larval Parasitoid Holepyris sylvanidis to Specifically Host-Associated Cues.

Host foraging of parasitic wasps attacking insects living in stored food may be guided by volatile cues emanating from these postharvest products. However, little knowledge is available as to how habitat odor released from noninfested stored food affects the parasitoid's response to host-specific chemicals. In this study, we investigated the impact of wheat grist odor on the olfactory host search by the ectoparasitoid Holepyris sylvanidis This parasitoid attacks larvae of the confused flour beetle Tribolium confusum, a common pest of grain products. Olfactometer bioassays showed that female H. sylvanidis were attracted by volatiles released from host larval feces, whereas odor of noninfested wheat grist was neither attractive nor did it mask the host-indicating cues. We analyzed the odor of host larval feces and wheat grist by coupled gaschromatography-mass spectrometry and recorded the parasitoid's electroantennographic (EAG) responses to the detected volatiles. Two specifically host-associated components of the fecal odor, (E)-2-nonenal and 1-pentadecene, elicited strong EAG responses. Both components were attractive when tested individually, but less than larval feces. Attraction of parasitoids to these host-specific key compounds was enhanced by addition of (i) noninfested habitat substrate odor or (ii) a blend of 3 EAG-active (but not behaviorally active) volatiles that had been identified in odor of noninfested grist (benzaldehyde, 1-tetradecene, 1-hexadecene), but were also detected in the host fecal odor. The impact of these volatiles ubiquitously released in a food store by noninfested habitat substrate on the parasitoid's orientation to host-specific volatile cues is discussed.

Attenuated Total Reflectance-Fourier Transform Infrared Spectroscopy on Intact Dried Leaves of Sage (Salvia officinalis L.): Accelerated Chemotaxonomic Discrimination and Analysis of Essential Oil Composition.

Sage (Salvia officinalis L.) is cultivated worldwide for its aromatic leaves, which are used as herbal spice, and for phytopharmaceutical applications. Fast analytical strategies for essential oil analysis, performed directly on plant material, would reduce the delay between sampling and analytical results. This would enhance product quality by improving technical control of cultivation. The attenuated total reflectance-Fourier transform infrared spectroscopy (ATR-FTIR) method described here provides a reliable calibration model for quantification of essential oil components [EOCs; R(2) = 0.96; root-mean-square error of cross-validation (RMSECV) = 0.249 mL 100 g(-1) of dry matter (DM); and range = 1.115-5.280 mL 100 g(-1) of DM] and main constituents [e.g., α-thujone/ß-thujone; R(2) = 0.97/0.86; RMSECV = 0.0581/0.0856 mL 100 g(-1) of DM; and range = 0.010-1.252/0.005-0.893 mL 100 g(-1) of DM] directly on dried intact leaves of sage. Except for drying, no further sample preparation is required for ATR-FTIR, and the measurement time of less than 5 min per sample contrasts with the most common alternative of hydrodistillation followed by gas chromatography analysis, which can take several hours per sample.

Infrared and Raman spectroscopic methods for characterization of Taxus baccata L.--Improved taxane isolation by accelerated quality control and process surveillance.

Different yew species contain poisonous taxane alkaloids which serve as resources for semi-synthesis of anticancer drugs. The highly variable amounts of taxanes demand new methods for fast characterization of the raw plant material and the isolation of the target structures during phyto extraction. For that purpose, applicability of different vibrational spectroscopy methods in goods receipt of raw plant material and in process control was investigated and demonstrated in online tracking isolation and purification of the target taxane 10-deacetylbaccatin III (10-DAB) during solvent extraction. Applying near (NIRS) and mid infrared spectroscopy (IRS) the amount of botanical impurities in mixed samples of two different yew species (R(2)=0.993), the leave-to-wood ratio for Taxus baccata material (R(2)=0.94) and moisture in dried yew needles (R(2)=0.997) can be quantified. By partial least square analysis (PCA) needles of different Coniferales species were successfully discriminated by Attenuated Total Reflectance-Fourier-Transform Infrared Spectroscopy (ATR-FT-IR). The analytical potential of ATR-FT-IR and Fourier Transform-Raman Spectroscopy (FT-RS) in process control of extraction and purification of taxanes is demonstrated for determination of the water content in methanolic yew extracts (R(2)=0.999) and for quantification of 10-DAB (R(2)=0.98) on a highly sophisticated level. The decrease of 10-DAB in the plant tissue during extraction was successfully visualized by FT-IR imaging of thin cross sections providing new perspectives for process control and design.

Fast and neat--determination of biochemical quality parameters in cocoa using near infrared spectroscopy.

The qualitative heterogeneity and increasing consumption of cocoa products require fast and efficient methods for quality assessment of fermented cocoa with regard to fermentation quality and flavor potential. To date, quality control is achieved by visual inspection (e.g., "cut test") and sensory testing. Chromatographic methods for quantification of flavor relevant substances are limited in their applicability in standard quality control due to laborious isolation and purification steps. Therefore, the aim of this study was the development of a near infrared spectroscopic (NIRS) method for routine analytical prediction of biochemical quality parameters. Different compound classes like phenolic substances (R(2)=0.93) or organic acids (R(2)=0.88) as well as individual substances like epicatechin (R(2)=0.93) or lactic acid (R(2)=0.87) could be precisely determined just as fermentation time (R(2)=0.92) and pH value (R(2)=0.94) presenting NIRS as fast and reliable alternative in routine quality assessment.

Influence of cultivar and harvest year on the volatile profiles of leaves and roots of carrots (Daucus carota spp. sativus Hoffm.).

The focus of the present work centers on the diversity of volatile patterns of carrots. In total 15 main volatiles were semiquantified in leaves and roots using isolation by headspace solid phase microextraction followed by gas chromatography with FID and MS detection. Significant differences in the main number of compounds were detected between the cultivars as well as the years. Genotype-environment interactions (G × E) are discussed. The most abundant metabolites, ß-myrcene (leaves) and terpinolene (roots), differ in the sum of all interactions (cultivar × harvest year) by a factor of 22 and 62, respectively. A statistical test indicates significant metabolic differences between cultivars for nine volatiles in leaves and 10 in roots. In contrast to others the volatiles α-pinene, γ-terpinene, limonene, and myristicine in leaves as well as ß-pinene, humulene, and bornyl acetate in roots are relatively stable over years. A correlation analysis shows no strict clustering regarding root color. While the biosynthesis in leaves and roots is independent between these two organs for nine of the 15 volatiles, a significant correlation of the myristicine content between leaves and roots was determined, which suggests the use of this compound as a bitter marker in carrot breeding.

Discrimination of Solanaceae taxa and quantification of scopolamine and hyoscyamine by ATR-FTIR spectroscopy.

Plant species of the Solanaceae family (nightshades) contain pharmacologically active anticholinergic tropane alkaloids, e.g., scopolamine and hyoscyamine. Tropane alkaloids are of special interest, either as active principles or as starting materials for semisynthetic production of other substances. For genetic evaluation, domestication, cultivation, harvest and post-harvest treatments, quantification of the individual active principles is necessary to monitor industrial processes and the resulting finished products. Up to now, frequently applied methods for quantification are based on high performance liquid chromatography and gas chromatography optionally combined with mass spectrometry. However, alternative analytical methods have the potential to replace the established standard methods partly. In this context, attenuated total reflection-Fourier transform infrared spectroscopy enabled chemotaxonomical classification of the Solanaceae Atropa belladonna, Datura stramonium, Hyoscyamus niger, Solanum dulcamara, and Duboisia in combination with cluster analysis. Also discrimination of genotypes within species was achieved to some extent. The most characteristic scopolamine bands could be identified in attenuated total reflection-Fourier transform infrared spectra of Solanaceae leaves, which allow a fast characterisation of plants with high scopolamine content. Applying a partial least square algorithm, very good calibration statistics were obtained for the prediction of the scopolamine content (residual prediction deviation = 7.67), and moderate prediction quality could be achieved for the hyoscyamine content (residual prediction deviation = 2.48).