Application of GC/Q-ToF Combined with Advanced Data Mining and Chemometric Tools in the Characterization and Quality Control of Bay Leaves

Planta Medica ◽  
2018 ◽  
Vol 84 (14) ◽  
pp. 1045-1054 ◽  
Author(s):  
Mei Wang ◽  
Vijayasankar Raman ◽  
Jianping Zhao ◽  
Bharathi Avula ◽  
Yan-Hong Wang ◽  
...  
Keyword(s):  
Data Mining ◽  
Quality Control ◽  
Retention Time ◽  
Principal Component ◽  
Correct Identification ◽  
Compound Identification ◽  
Class Prediction ◽  
Automatic Feature Extraction ◽  
Flight Mass Spectrometry ◽  
Stepwise Reduction

AbstractCorrect identification of the true bay leaf (Laurus nobilis) and its substitutes is important not only for the quality control of the products, but also for the safety of the consumers. L. nobilis is often substituted or confused with other species, such as Cinnamomum tamala, Pimenta racemosa, Syzygium polyanthum, and Umbellularia californica. In the present study, the potential of gas chromatography combined with quadrupole time-of-flight mass spectrometry for the profiling of various bay leaf products was evaluated for the first time. Thirty-nine authenticated samples representing the true bay leaf and the four commonly substituted species were analyzed. An automatic feature extraction algorithm was applied for data mining and pretreatment in order to identify the most characteristic compounds representing different bay leaf groups. This set of data was employed to construct a sample class prediction model based on stepwise reduction of data dimensionality followed by principal component analysis and partial least squares discriminant analysis. The statistical model, with demonstrated excellent accuracies in recognition and prediction abilities, enabled the correct classification of commercial samples including complex mixtures and essential oils. In addition, in-house developed personal compound database and library with retention time locking offered the advantage of combining retention time matching with accurate mass matching, resulting in high confidence of compound identification for each bay leaf subgroup. At least three marker compounds were identified for each bay leaf species that could be used to discriminate among them.

scholarly journals Metabolic Analysis of Four Cultivars of Liriope platyphylla

Metabolites ◽  
2019 ◽  
Vol 9 (3) ◽  
pp. 59 ◽  
Author(s):  
Chang Park ◽  
Abubaker Morgan ◽  
Byung Park ◽  
Sook Lee ◽  
Sanghyun Lee ◽  
...  
Keyword(s):  
Retention Time ◽  
Metabolic Profiling ◽  
Principal Component ◽  
Quinic Acid ◽  
Dry Weight ◽  
The Other ◽  
Flight Mass Spectrometry ◽  
Liriope Platyphylla ◽  
Medical Plant ◽  
Spicatoside A

Liriope platyphylla (Liliaceae), a medical plant distributed mainly in China, Taiwan, and Korea, has been used traditionally for the treatment of cough, sputum, asthma, and neurodegenerative diseases. The present study involved the metabolic profiling of this plant and reports spicatoside A accumulation in four different varieties of L. platyphylla (Cheongyangjaerae, Seongsoo, Cheongsim, and Liriope Tuber No. 1) using HPLC and gas chromatography time-of-flight mass spectrometry (GC–TOFMS). A total of 47 metabolites were detected in the different cultivars using GC–TOFMS-based metabolic profiling. The resulting data were subjected to principal component analysis (PCA) for determining the whole experimental variation, and the different cultivars were separated by score plots. Furthermore, hierarchical clustering, Pearson’s correlation, and partial least-squares discriminant analyses (PLS-DA) were subsequently performed to determine significant differences in the various metabolites of the cultivars. The HPLC data revealed that the presence of spicatoside A was detected in all four cultivars, with the amount of spicatoside A varying among them. Among the cultivars, Liriope Tuber No. 1 contained the highest amount of spicatoside A (1.83 ± 0.13 mg/g dry weight), followed by Cheongyangjaerae (1.25 ± 0.01 mg/g dry weight), Cheongsim (1.09 ± 0.04 mg/g dry weight), and Seongsoo (1.01 ± 0.02 mg/g dry weight). The identification of spicatoside A was confirmed by comparing the retention time of the sample with the retention time of the standard. Moreover, the Cheongsim cultivar contained higher levels of phenolic compounds—including vanillic acid, quinic acid, gallic acid, chlorogenic acid, caffeic acid, and benzoic acid—than those of the other two cultivars. On the other hand, the levels of amino acids were higher in the Seongsoo cultivar. Therefore, this study may help breeders produce new varieties with improved nutraceutical and nutritional qualities.

DATA MINING AS A MEANS OF QUALITY CONTROL IN PRODUCTION AND ORGANIZATION MANAGEMENT

2020 ◽  
Vol 1 (5) ◽  
pp. 130-138
Author(s):  
L. S. ZVYAGIN ◽  
Keyword(s):  
Data Mining ◽  
Quality Control ◽  
New Technologies ◽  
Data Interpretation ◽  
Organization Management

The article deals with data mining (IAD), which is widely used both in business and in various studies. IAD methods are used to create new ways to solve problems of forecasting, segmentation, data interpretation, etc. The problems to be solved by creating new technologies and methods of IAD are analyzed.

Chemical Fingerprint Analysis and Simultaneous Determination of Nucleosides and Amino Acids in Kang Fu Xin Liquid by High Performance Liquid Chromatography with Diode Array Detector

2020 ◽  
Vol 16 (7) ◽  
pp. 831-843
Author(s):  
Yuwen Wang ◽  
Shuping Li ◽  
Liuhong Zhang ◽  
Shenglan Qi ◽  
Huida Guan ◽  
...  
Keyword(s):  
Amino Acids ◽  
Quality Control ◽  
Uric Acid ◽  
Control Method ◽  
Principal Component ◽  
Gradient Elution ◽  
Hplc Method ◽  
Array Detector ◽  
Fingerprint Analysis ◽  
Wavelength Switching

Background and Objective: Kang Fu Xin liquid (KFX) is an official preparation made from the ethanol extract product from P. Americana. The present quality control method cannot control the quality of the preparation well. The aim of the present study is to establish a convenient HPLC method for multicomponents determination combined with fingerprint analysis for quality control of KFX. Methods: An HPLC-DAD method with gradient elution and detective wavelength switching program was developed to establish HPLC fingerprints of KFX, and 38 batches of KFX were compared and evaluated by similarity analysis (SA), hierarchical clustering analysis (HCA), and principal component analysis (PCA). Meanwhile, six nucleosides and three amino acids, including uracil, hypoxanthine, uric acid, adenosine, xanthine, inosine, tyrosine, phenylalanine and tryptophan in KFX were determined based on the HPLC fingerprints. Results: An HPLC method assisted with gradient elution and wavelength switching program was established and validated for multicomponents determination combined with fingerprint analysis of KFX. The results demonstrated that the similarity values of the KFX samples were more than 0.845. PCA indicated that peaks 4 (hypoxanthine), 7 (xanthine), 9 (tyrosine), 11, 13 and 17 might be the characteristic contributed components. The nine constituents in KFX, uracil, hypoxanthine, uric acid, adenosine, xanthine, inosine, tyrosine, phenylalanine and tryptophan, showed good regression (R2 > 0.9997) within test ranges and the recoveries of the method for all analytes were in the range from 96.74 to 104.24%. The limits of detections and quantifications for nine constituents in DAD were less than 0.22 and 0.43 μg•mL-1, respectively. Conclusion: The qualitative analysis of chemical fingerprints and the quantitative analysis of multiple indicators provide a powerful and rational way to control the KFX quality for pharmaceutical companies.

scholarly journals Exploring the possibilities of infrared spectroscopy for urine sediment examination and detection of pathogenic bacteria in urinary tract infections

2020 ◽  
Vol 58 (10) ◽  
pp. 1759-1767
Author(s):  
Mieke Steenbeke ◽  
Sander De Bruyne ◽  
Jerina Boelens ◽  
Matthijs Oyaert ◽  
Griet Glorieux ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
Urinary Tract ◽  
Urinary Tract Infections ◽  
Pathogenic Bacteria ◽  
Agar Plate ◽  
Principal Component ◽  
Blood Agar Plate ◽  
Urine Sediment ◽  
Flight Mass Spectrometry ◽  
Tract Infections

AbstractObjectivesIn this study, the possibilities of Fourier-transformed infrared spectroscopy (FTIR) for analysis of urine sediments and for detection of bacteria causing urinary tract infections (UTIs) were investigated.MethodsDried urine specimens of control subjects and patients presenting with various nephrological and urological conditions were analysed using mid-infrared spectroscopy (4,000–400 cm−1). Urine samples from patients with a UTI were inoculated on a blood agar plate. After drying of the pure bacterial colonies, FTIR was applied and compared with the results obtained by matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS). Chemometric data analysis was used to classify the different species.ResultsDue to the typical molecular assignments of lipids, proteins, nucleic acids and carbohydrates, FTIR was able to identify bacteria and showed promising results in the detection of proteins, lipids, white and red blood cells, as well as in the identification of crystals. Principal component analysis (PCA) allowed to differentiate between Gram-negative and Gram-positive species and soft independent modelling of class analogy (SIMCA) revealed promising classification ratios between the different pathogens.ConclusionsFTIR can be considered as a supplementary method for urine sediment examination and for detection of pathogenic bacteria in UTI.

scholarly journals Metabolic Profiling of Pitaya (Hylocereus polyrhizus) during Fruit Development and Maturation

Molecules ◽  
2019 ◽  
Vol 24 (6) ◽  
pp. 1114 ◽  
Author(s):  
Yawei Wu ◽  
Juan Xu ◽  
Yizhong He ◽  
Meiyan Shi ◽  
Xiumei Han ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Metabolic Profiling ◽  
Developmental Stages ◽  
Principal Component ◽  
Nutrient Content ◽  
Flight Mass Spectrometry ◽  
Potential Biomarker ◽  
Fruit Samples ◽  
Liquid Chromatography Tandem Mass ◽  
Hylocereus Polyrhizus

Pitaya (Hylocereus polyrhizus) has attracted much interest from consumers as it is a novelty fruit with high nutrient content and a tolerance to drought stress. As a group of attractive pigment- and health-promoting natural compounds, betalains represent a visual feature for pitaya fruit quality. However, little information on the correlation between betalains and relevant metabolites exists so far. Currently, color (Commission International del’Eclairage, CIE) parameters, betalain contents, and untargeted metabolic profiling (gas chromatography-time-of-flight-mass spectrometry, GC–MS and liquid chromatography tandem mass spectrometry, LC–MS) have been examined on ‘Zihonglong’ fruits at nine different developmental stages, and the variation character of the metabolite contents was simultaneously investigated between peel and pulp. Furthermore, principal component analysis (PCA) and partial least-squares discriminant analysis (PLS-DA) were used to explore metabolite profiles from the fruit samples. Our results demonstrated that the decrease of amino acid, accompanied by the increase of sugars and organic acid, might contribute to the formation of betalains. Notably, as one of four potential biomarker metabolites, citramalic acid might be related to betalain formation.

Data Mining in Analysis of Biomechanical Signals

2009 ◽  
Vol 147-149 ◽  
pp. 588-593 ◽  
Author(s):  
Marcin Derlatka ◽  
Jolanta Pauk
Keyword(s):  
Data Mining ◽  
Principal Component Analysis ◽  
Cerebral Palsy ◽  
Spina Bifida ◽  
Decision Tree ◽  
Principal Component ◽  
Data Preprocessing ◽  
Component Analysis ◽  
Kernel Principal Component Analysis

In the paper the procedure of processing biomechanical data has been proposed. It consists of selecting proper noiseless data, preprocessing data by means of model’s identification and Kernel Principal Component Analysis and next classification using decision tree. The obtained results of classification into groups (normal and two selected pathology of gait: Spina Bifida and Cerebral Palsy) were very good.

scholarly journals Benchmarking Non-Targeted Metabolomics Using Yeast-Derived Libraries

Metabolites ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 160
Author(s):  
Evelyn Rampler ◽  
Gerrit Hermann ◽  
Gerlinde Grabmann ◽  
Yasin El Abiead ◽  
Harald Schoeny ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Quality Control ◽  
Protein Identification ◽  
Regulatory Elements ◽  
Yeast Fermentation ◽  
Compound Identification ◽  
Targeted Metabolomics ◽  
Targeted Analysis ◽  
Orthogonal State ◽  
Starting Point

Non-targeted analysis by high-resolution mass spectrometry (HRMS) is an essential discovery tool in metabolomics. To date, standardization and validation remain a challenge. Community-wide accepted cost-effective benchmark materials are lacking. In this work, we propose yeast (Pichia pastoris) extracts derived from fully controlled fermentations for this purpose. We established an open-source metabolite library of >200 identified metabolites based on compound identification by accurate mass, matching retention times, and MS/MS, as well as a comprehensive literature search. The library includes metabolites from the classes of (1) organic acids and derivatives (2) nucleosides, nucleotides, and analogs, (3) lipids and lipid-like molecules, (4) organic oxygen compounds, (5) organoheterocyclic compounds, (6) organic nitrogen compounds, and (7) benzoids at expected concentrations ranges of sub-nM to µM. As yeast is a eukaryotic organism, key regulatory elements are highly conserved between yeast and all annotated metabolites were also reported in the human metabolome database (HMDB). Orthogonal state-of-the-art reversed-phase (RP-) and hydrophilic interaction chromatography mass spectrometry (HILIC-MS) non-targeted analysis and authentic standards revealed that 104 out of the 206 confirmed metabolites were reproducibly recovered and stable over the course of three years when stored at −80 °C. Overall, 67 out of these 104 metabolites were identified with comparably stable areas over all three yeast fermentation and are the ideal starting point for benchmarking experiments. The provided yeast benchmark material enabled not only to test for the chemical space and coverage upon method implementation and developments but also allowed in-house routines for instrumental performance tests. Transferring the quality control strategy of proteomics workflows based on the number of protein identification in HeLa extracts, metabolite IDs in the yeast benchmarking material can be used as metabolomics quality control. Finally, the benchmark material opens new avenues for batch-to-batch corrections in large-scale non-targeted metabolomics studies.

scholarly journals Simultaneous determination of various platycosides in Four Platycodon grandiflorum cultivars by UPLC-QTOF/MS

2019 ◽  
Vol 62 (1) ◽  
Author(s):  
Dae Young Lee ◽  
Bo-Ram Choi ◽  
Jae Won Lee ◽  
Yurry Um ◽  
Dahye Yoon ◽  
...  
Keyword(s):  
Principal Component ◽  
Ultra Performance Liquid Chromatography ◽  
Platycodon Grandiflorum ◽  
Pentacyclic Triterpenoid ◽  
Flight Mass Spectrometry ◽  
Platycodi Radix ◽  
Isomeric Pairs ◽  
Different Levels

Abstract In Platycodi Radix (root of Platycodon grandiflorum), there are a number of platycosides that consist of a pentacyclic triterpenoid aglycone and two sugar moieties. Due to the pharmacological activities of platycosides, it is critical to assess their contents in PR, and develop an effective method to profile various platycosides is required. In this study, an analytical method based on ultra performance liquid chromatography coupled with quadrupole time-of-flight/mass spectrometry (UPLC-QTOF/MS) with an in-house library was developed and applied to profile various platycosides from four different Platycodi Radix cultivars. As a result, platycosides, including six isomeric pairs, were successfully analyzed in the PRs. In the principal component analysis, several platycosides were represented as main variables to differentiate the four Platycodi Radix cultivars. Their different levels of platycosides were also represented by relative quantification. Finally, this study indicated the proposed method based on the UPLC-QTOF/MS can be an effective tool for identifying the detail characterization of various platycosides in the Platycodi Radix.

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