scholarly journals Untargeted Analysis of Lemna minor Metabolites: Workflow and Prioritization Strategy Comparing Highly Confident Features between Different Mass Spectrometers

Metabolites ◽  
2021 ◽  
Vol 11 (12) ◽  
pp. 832
Author(s):  
Rofida Wahman ◽  
Stefan Moser ◽  
Stefan Bieber ◽  
Catarina Cruzeiro ◽  
Peter Schröder ◽  
...  
Keyword(s):  
Liquid Chromatography ◽  
Mass Spectrometer ◽  
Lemna Minor ◽  
Reversed Phase ◽  
Screening Strategy ◽  
Mass Spectrometers ◽  
Untargeted Analysis ◽  
Biological Interpretation ◽  
Compound Database ◽  
Target Screening

Metabolomics approaches provide a vast array of analytical datasets, which require a comprehensive analytical, statistical, and biochemical workflow to reveal changes in metabolic profiles. The biological interpretation of mass spectrometric metabolomics results is still obstructed by the reliable identification of the metabolites as well as annotation and/or classification. In this work, the whole Lemna minor (common duckweed) was extracted using various solvents and analyzed utilizing polarity-extended liquid chromatography (reversed-phase liquid chromatography (RPLC)-hydrophilic interaction liquid chromatography (HILIC)) connected to two time-of-flight (TOF) mass spectrometer types, individually. This study (introduces and) discusses three relevant topics for the untargeted workflow: (1) A comparison study of metabolome samples was performed with an untargeted data handling workflow in two different labs with two different mass spectrometers using the same plant material type. (2) A statistical procedure was observed prioritizing significant detected features (dependent and independent of the mass spectrometer using the predictive methodology Orthogonal Partial Least Squares-Discriminant Analysis (OPLS-DA). (3) Relevant features were transferred to a prioritization tool (the FOR-IDENT platform (FI)) and were compared with the implemented compound database PLANT-IDENT (PI). This compound database is filled with relevant compounds of the Lemnaceae, Poaceae, Brassicaceae, and Nymphaceae families according to analytical criteria such as retention time (polarity and LogD (pH 7)) and accurate mass (empirical formula). Thus, an untargeted analysis was performed using the new tool as a prioritization and identification source for a hidden-target screening strategy. Consequently, forty-two compounds (amino acids, vitamins, flavonoids) could be recognized and subsequently validated in Lemna metabolic profile using reference standards. The class of flavonoids includes free aglycons and their glycosides. Further, according to our knowledge, the validated flavonoids robinetin and norwogonin were for the first time identified in the Lemna minor extracts.

scholarly journals Suspect and non-target screening of chemicals in clothing textiles by reversed-phase liquid chromatography/hybrid quadrupole-Orbitrap mass spectrometry

2021 ◽  
Author(s):  
Josefine Carlsson ◽  
Francesco Iadaresta ◽  
Jonas Eklund ◽  
Rozanna Avagyan ◽  
Conny Östman ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Liquid Chromatography ◽  
Systemic Exposure ◽  
Reversed Phase ◽  
Current Control ◽  
Reversed Phase Liquid Chromatography ◽  
Skin Contact ◽  
Chemical Content ◽  
Phase Liquid ◽  
Target Screening

AbstractThe global manufacturing of clothing is usually composed of multistep processes, which include a large number of chemicals. However, there is generally no information regarding the chemical content remaining in the finished clothes. Clothes in close and prolonged skin contact may thus be a significant source of daily human exposure to hazardous compounds depending on their ability to migrate from the textiles and be absorbed by the skin. In the present study, twenty-four imported garments on the Swedish market were investigated with respect to their content of organic compounds, using a screening workflow. Reversed-phase liquid chromatography coupled to electrospray ionization/high-resolution mass spectrometry was used for both suspect and non-target screening. The most frequently detected compound was benzothiazole followed by quinoline. Nitroanilines with suspected mutagenic and possible skin sensitization properties, and quinoline, a carcinogenic compound, were among the compounds occurring at the highest concentrations. In some garments, the level of quinoline was estimated to be close to or higher than 50,000 ng/g, the limit set by the REACH regulation. Other detected compounds were acridine, benzotriazoles, benzothiazoles, phthalates, nitrophenols, and organophosphates. Several of the identified compounds have logP and molecular weight values enabling skin uptake. This pilot study indicates which chemicals and compound classes should be prioritized for future quantitative surveys and control of the chemical content in clothing as well as research on skin transfer, skin absorption, and systemic exposure. The results also show that the current control and prevention from chemicals in imported garments on the Swedish market is insufficient. Graphical abstract

scholarly journals Comparative study for analysis of carbohydrates in biological samples

2021 ◽  
Author(s):  
Martin Meyer ◽  
Lidia Montero ◽  
Sven W. Meckelmann ◽  
Oliver J. Schmitz
Keyword(s):  
Gas Chromatography ◽  
Liquid Chromatography ◽  
Comparative Study ◽  
Mass Spectrometer ◽  
Biological Samples ◽  
Multiple Reaction Monitoring ◽  
Reversed Phase ◽  
Separation Performance ◽  
Reversed Phase Liquid Chromatography ◽  
Phase Liquid

AbstractThis work presents a comparative study for the analysis of carbohydrates for four common chromatographic methods, each coupled to mass spectrometry. Supercritical fluid chromatography (SFC), hydrophilic interaction liquid chromatography (HILIC), reversed-phase liquid chromatography (RP-LC) and gas chromatography (GC) with detection by triple quadrupole mass spectrometer (QqQ-MS) are compared. It is shown that gas chromatography and reversed-phase liquid chromatography, each after derivatisation, are superior to the other two methods in terms of separation performance. Furthermore, comparing the different working modes of the mass spectrometer, it can be determined that a targeted analysis, i.e. moving from full scan to single ion monitoring (SIM) and multiple reaction monitoring (MRM), results in an improvement in the sensitivity as well as the repeatability of the method, which has deficiencies especially in the analysis using HILIC. Overall, RP-LC–MS in MRM after derivatisation with 1-phenyl-3-methyl-5-pyrazolone (PMP) proved to be the most suitable method in terms of separation performance, sensitivity and repeatability for the analysis of monosaccharides. Detection limits in the nanomolar range were achieved, which corresponds to a mass concentration in the low µg/L range. The applicability of this method to different biological samples was investigated with various herbal liquors, pectins and a human glycoprotein. Graphical abstract

A novel strategy for screening new natural products by a combination of reversed-phase liquid chromatography fractionation and 13C NMR pattern recognition: the discovery of new anti-cancer flavone dimers from Dysosma versipellis (Hance)

RSC Advances ◽  
2015 ◽  
Vol 5 (95) ◽  
pp. 77553-77564 ◽  
Author(s):  
Zhi Yang ◽  
Youqian Wu ◽  
Hui Zhou ◽  
Xiaoji Cao ◽  
Xinhang Jiang ◽  
...  
Keyword(s):  
Pattern Recognition ◽  
Natural Products ◽  
Liquid Chromatography ◽  
Reversed Phase ◽  
Screening Strategy ◽  
Reversed Phase Liquid Chromatography ◽  
Dysosma Versipellis ◽  
Anti Cancer ◽  
Phase Liquid ◽  
Novel Strategy

A new screening strategy for the discovery of new natural products by a combination of reversed-phase liquid chromatography (RPLC) and 13C NMR pattern recognition.

Analysis of triacylglycerols by reversed-phase high pressure liquid chromatography with direct liquid inlet mass spectrometry

1983 ◽  
Vol 61 (8) ◽  
pp. 840-849 ◽  
Author(s):  
L. Marai ◽  
J. J. Myher ◽  
A. Kuksis
Keyword(s):  
High Pressure ◽  
Liquid Chromatography ◽  
Mass Spectrometer ◽  
High Pressure Liquid Chromatography ◽  
Carbon Number ◽  
Bond Number ◽  
Reversed Phase ◽  
Phase System ◽  
Liquid Chromatograph ◽  
Individual Molecular Species

Natural triacylglycerols were resolved by high pressure liquid chromatography on Supelcosil LC-18 columns using a gradient of 30–90% propionitrile in acetonitrile as eluting solvent. The effluent was admitted to a quadrupole mass spectrometer via a direct liquid inlet interface. The mass spectra of the solutes were recorded in the chemical ionization mode. The triacylglycerol elution profile was obtained from the total ion current. Individual molecular species of the triacylglycerols were identified from the (MH)+ and the (MH—RCOOH)+ ions. The reversed-phase system allowed the separation of triacylglycerols on the basis of both carbon number and double-bond number, as well as of certain critical pairs of triplets of triacylglycerols with the same partition number. The method is applicable to the determination of triacylglycerol composition of both plant and animal fats. The minimum amount of sample which is required is about 50 ng in the scanning mode. However, 100 times more material must be injected in the liquid chromatograph because only 1/100th of the effluent is being injected into the mass spectrometer.

scholarly journals Untargeted Metabolomics Studies on Drug-Incubated Phragmites australis Profiles

Metabolites ◽  
2020 ◽  
Vol 11 (1) ◽  
pp. 2
Author(s):  
Rofida Wahman ◽  
Andres Sauvêtre ◽  
Peter Schröder ◽  
Stefan Moser ◽  
Thomas Letzel
Keyword(s):  
Liquid Chromatography ◽  
Phragmites Australis ◽  
Transformation Products ◽  
Reversed Phase ◽  
Screening Strategy ◽  
Hydrophilic Interaction ◽  
Reversed Phase Liquid Chromatography ◽  
Plant Metabolites ◽  
Huge Number ◽  
Phase Liquid

Plants produce a huge number of functionally and chemically different natural products that play an important role in linking the plant with the adjacent environment. Plants can also absorb and transform external organic compounds (xenobiotics). Currently there are only a few studies concerning the effects of xenobiotics and their transformation products on plant metabolites using a mass spectrometric untargeted screening strategy. This study was designed to investigate the changes of the Phragmites australis metabolome following/after diclofenac or carbamazepine incubation, using a serial coupling of reversed-phase liquid chromatography (RPLC) and hydrophilic interaction liquid chromatography (HILIC) combined with accurate high-resolution time-of-flight mass spectrometer (TOF-MS). An untargeted screening strategy of metabolic fingerprints was developed to purposefully compare samples from differently treated P. australis plants, revealing that P. australis responded to each drug differently. When solvents with significantly different polarities were used, the metabolic profiles of P. australis were found to change significantly. For instance, the production of polyphenols (such as quercetin) in the plant increased after diclofenac incubation. Moreover, the pathway of unsaturated organic acids became more prominent, eventually as a reaction to protect the cells against reactive oxygen species (ROS). Hence, P. australis exhibited an adaptive mechanism to cope with each drug. Consequently, the untargeted screening approach is essential for understanding the complex response of plants to xenobiotics.

scholarly journals Metabolomic Analysis via Reversed-Phase Ion-Pairing Liquid Chromatography Coupled to a Stand Alone Orbitrap Mass Spectrometer

2010 ◽  
Vol 82 (8) ◽  
pp. 3212-3221 ◽  
Author(s):  
Wenyun Lu ◽  
Michelle F. Clasquin ◽  
Eugene Melamud ◽  
Daniel Amador-Noguez ◽  
Amy A. Caudy ◽  
...  
Keyword(s):  
Liquid Chromatography ◽  
Mass Spectrometer ◽  
Ion Pairing ◽  
Reversed Phase ◽  
Metabolomic Analysis ◽  
Orbitrap Mass Spectrometer
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