Lipidomic profiling of human serum enables detection of pancreatic cancer

Pancreatic cancer has the worst prognosis among all cancers. Cancer screening of body fluids may improve the survival time prognosis of patients, who are often diagnosed too late at an incurable stage. Several studies report the dysregulation of lipid metabolism in tumor cells, suggesting that changes in the blood lipidome may accompany tumor growth. Here we show that the comprehensive mass spectrometric determination of a wide range of serum lipids reveals statistically significant differences between pancreatic cancer patients and healthy controls, as visualized by multivariate data analysis. Three phases of biomarker discovery research (discovery, qualification, and verification) are applied for 830 samples in total, which shows the dysregulation of some very long chain sphingomyelins, ceramides, and (lyso)phosphatidylcholines. The sensitivity and specificity to diagnose pancreatic cancer are over 90%, which outperforms CA 19-9, especially at an early stage, and is comparable to established diagnostic imaging methods. Furthermore, selected lipid species indicate a potential as prognostic biomarkers.

An Integrated NMR, LC-DAD-MS, LC-QTOF Metabolomic Characterization of Sartoria hedysaroides: Correlation of Antioxidant and Enzyme Inhibitory Activity with Chemical Composition by Multivariate Data Analysis

Sartoria hedysaroides Boiss and Heldr. (Fabaceae) is an endemic plant of Turkey that has received little scientific consideration so far. In the present study, the chemical profiles of extracts from the aerial part and roots of S. hedysaroides obtained using solvents with different polarities were analyzed combining integrated NMR, LC-DAD-MSn, and LC-QTOF methods. In vitro antioxidant and enzyme inhibitory activities were evaluated, and the results were combined with chemical data using multivariate approaches. Phenolic acids, flavonoids, ellagitannins, and coumarins were identified and quantified in the extracts of aerial part and roots. Methanolic extract of S. hedysaroides aerial part showed the highest phenolic content and the highest antioxidant activity and cupric ion reducing antioxidant capacity. Dichloromethane extract of S. hedysaroides roots showed the highest inhibition of butyryl cholinesterase, while methanolic extract of S. hedysaroides aerial part was the most active tyrosinase inhibitor. Multivariate data analysis allowed us to observe a good correlation between phenolic compounds, especially caffeoylquinic derivatives and flavonoids and the antioxidant activity of extracts. Acetylcholinesterase inhibition was correlated with the presence of caffeoylquinic acids and coumarins. Overall, the present study appraised the biological potential of understudied S. hedysaroides, and provided a comprehensive approach combining metabolomic characterization of plant material and multivariate data analysis for the correlation of chemical data with results from multi-target biological assays.

Discrimination of 11 Malaysian Durian Cultivars Based on Sulfur-Containing Volatiles and Esters Using Multivariate Data Analysis

There are reports documenting the volatile oils of several durian cultivars in Malaysia. However, there is limited information on the rapid discrimination of the durian cultivars based on the composition of the total volatiles and individual volatile compounds. Thus, the present work aims to discriminate 11 Malaysian durian cultivars based on their volatile compositions using multivariate data analysis. Sulfur-containing volatiles are the major volatiles in D175 (Udang Merah), D88 (Darling), D13 (Golden Bun), DXO (D24 Special), D17 (Green Bamboo), D2 (Dato Nina), and D168 (Hajah Hasmah) durian cultivars, while esters are predominant in D99 (Kop Kecil), D24 (Bukit Merah), and D160 (Musang Queen) durian cultivars. D197 (Musang King) cultivar has an almost equal composition of sulfur-containing volatiles and esters. In the ester predominated volatile durian oil, ethyl 2-methylbutanoate and propyl 2-methylbutanoate are the major volatile compounds, while the durian cultivars with predominant sulfur-containing volatiles mainly contain diethyl disulfide, diethyl trisulfide, and 3,5-dimethyl-1,2,4-trithiolane. The durian cultivars were clustered into 8 clusters using principal component analysis, with 3 clusters consisting of 2 cultivars, and with the remaining cultivars clustered individually. The highly sought-after durian cultivars, D160 and D197, were clustered into one. Hierarchal clustering analysis identified the distinct compounds which discriminate every durian cultivar.

Electronic nose to differentiate between several drying techniques for Origanum syriacum leaves

Dried oregano (Origanum syriacum L.) is a common product in the Mediterranean diet and it has wide culinary applications. The quality and functional ingredients profile of oregano is highly affected by drying technology. This study was aimed to discriminate different quality traits of air, solar, and freeze-dried oregano by employing electronic nose (e-nose), chromameter, and sensory analysis. E-nose signals were analysed by using multivariate data analysis (MVDA). Our findings showed that the e-nose signal exhibited different clusters for all groups by using principal component analysis (PCA). Moreover, there were clear differences in the colour index (L*a*b*) between groups. Freeze-dried oregano exhibited significantly lower L*-values than air and solar-dried oregano. Sensory analysis showed that there were clear differences between solar and freeze-dried oregano. In this context, f-dried thyme had significantly lower values of colour acceptance (4.80 vs. 7.57, p<0.05), degree of freshness (5.57 vs. 7.14, p<0.05), taste acceptance (5.46 vs. 6.75, p<0.05), and overall acceptance (5.75 vs. 7.19, p<0.05) than solar-dried thyme, respectively. In conclusion, e-nose and chromameter were effective tools to discriminate between different types of dried oregano

Investigation of the Variability of Alkaloids in Buxus sempervirens L. Using Multivariate Data Analysis of LC/MS Profiles

Buxus sempervirens L. is a common ornamental plant in southern and central Europe, and has been used ethopharmacologically against a wide variety of diseases due to it containing nor-triterpene alkaloids of the nor-cycloartane type. Recently, we demonstrated the interesting antiprotozoal potential of some of these compounds. To characterize the temporal variability in the alkaloid profile of two different varieties and their leaves and twigs, 30 different extracts of B. sempervirens were evaluated by Ultra High Performance Liquid Chromatography/positive Mode-Electrospray Ionization Quadrupole Time-of-Flight-Tandem Mass Spectrometry (UHPLC/+ESI-QqTOF-MS/MS). The analytical profiles were thoroughly investigated by various methods of multivariate data analysis (MVDA). A principal component analysis (PCA) model elucidates the seasonal variation in the phytochemical composition of B. sempervirens var. arborescens and suffruticosa along with differences between the varieties. Analysis of a volcano plot illustrated the differences between the two organs, the leaf and twig. Eighteen compounds were highlighted by the models as constituents of the plant characteristic for a season, variety or organ. These compounds were dereplicated based on their chromatographic and +ESI-QqTOF-MS and –MS/MS data. In addition, mass spectral fragmentation pathways for already known alkaloids as well as new natural products could be postulated for the first time. In conclusion, the MVDA models give detailed information on the temporal variability in the alkaloid profile of two different varieties and their organs (leaf vs. twig) of B. sempervirens. Thus, the results of this study allow, e.g., the identification of characteristic compounds for the different varieties, plant organs, seasons, and the optimal harvesting time for the isolation of particular Buxus-alkaloids of interest for subsequent studies.