scholarly journals Pipelines and Systems for Threshold Avoiding Quantification of LC-MS/MS data

2021 ◽  
Author(s):  
Peter Horvatovich ◽  
Alejandro Sánchez Brotons ◽  
Jonatan Eriksson ◽  
Marcel Kwiatkowski ◽  
Justina Wolters ◽  
...  
Keyword(s):  
Quality Control ◽  
High Performance ◽  
Feature Detection ◽  
Automatic Generation ◽  
Time Alignment ◽  
Dynamic Concentration ◽  
Retention Time Alignment ◽  
Novel Algorithms ◽  
Related Proteins ◽  
Accurate Quantification

Abstract The accurate processing of complex LC-MS/MS data from biological samples is a major challenge for metabolomics, proteomics and related approaches. Here we present the Pipelines and Systems for Threshold Avoiding Quantification (PASTAQ) LC-MS/MS pre-processing toolset, which allows highly accurate quantification of data-dependent acquisition (DDA) LC-MS/MS datasets. PASTAQ performs compound quantification using single-stage (MS1) data and implements novel algorithms for high-performance and accurate quantification, retention time alignment, feature detection, and linking annotations from multiple identification engines. PASTAQ offers straightforward parametrization and automatic generation of quality control plots for data and pre-processing assessment. This design results in smaller variance when analyzing replicates of proteomes mixed with known ratios, and allows the detection of peptides over a larger dynamic concentration range compared to widely used proteomics preprocessing tools. The performance of the pipeline is also demonstrated in a biological human serum dataset for the identification of gender related proteins.

scholarly journals SmartPeak automates targeted and quantitative metabolomics data processing

2020 ◽  
Author(s):  
Svetlana Kutuzova ◽  
Pasquale Colaianni ◽  
Hannes Röst ◽  
Timo Sachsenberg ◽  
Oliver Alka ◽  
...  
Keyword(s):  
Data Processing ◽  
List Type ◽  
Data Set ◽  
Metabolomics Data ◽  
Quantitative Metabolomics ◽  
Analytical Instruments ◽  
Time Alignment ◽  
Automated Processing ◽  
Retention Time Alignment ◽  
Novel Algorithms

AbstractSmartPeak is an application that encapsulates advanced algorithms to enable fast, accurate, and automated processing of CE-, GC- and LC-MS(/MS) data, and HPLC data for targeted and semi-targeted metabolomics, lipidomics, and fluxomics experiments.HighlightsNovel algorithms for retention time alignment, calibration curve fitting, and peak integrationEnables reproducibility by reducing operator bias and ensuring high QC/QAAutomated pipeline for high throughput targeted and/or quantitative metabolomics, lipidomics, and fluxomics data processing from multiple analytical instrumentsManually curated data set of LC-MS/MS, GC-MS, and HPLC integrated peaks for further algorithm development and benchmarking

Development of the automated information system «clean district» for control of cleaning of streets in the city of Krasnoyarsk

2020 ◽  
pp. 77-83
Author(s):  
A. Popov ◽  
O.N. Lopateeva ◽  
A.K. Ovsyankin ◽  
M. M. Satsuk ◽  
A. A. Artyshko ◽  
...  
Keyword(s):  
Information System ◽  
Quality Control ◽  
High Performance ◽  
Operational Performance ◽  
Development Environment ◽  
Integrated Development ◽  
Central District ◽  
Effective Performance ◽  
Automated Information System ◽  
The City

Among the measures aimed at the effective performance of public services in a modern urban environment, one of the main is the quality control and efficiency of the work performed. Timely street cleaning is hampered by several groups of problems, including the lack of a single automated information system (AIS) control of the work performed. In this regard, there is a need to improve and automate this area. This approach will allow you to combine high performance due to the speed of the system and effective quality control of street cleaning. The purpose of this work is the study and analysis of existing information systems (is), allowing to automate the process of quality control and operational performance of the above tasks. On the basis of the conducted researches, to develop is, having coordinated with the customer (administration of the Central district of Krasnoyarsk) requirements and functionality which allow to automate this process.This article presents the main aspects of the design and software solutions for the implementation of the algorithm in the form of AIS, designed to automate the process of monitoring the cleanliness of streets in the city. The development of AIS was conducted in the PhpStorm integrated development environment in the PHP programming language.

Simultaneous Determination of Eight Potential Q-Markers in Zishen Tongguan Capsules Based on UHPLC-MS/MS

2020 ◽  
Vol 17 (1) ◽  
pp. 47-56
Author(s):  
Shun Liu ◽  
Xun Wang ◽  
Kaiping Zou ◽  
Wei Liu ◽  
Cunyu Li ◽  
...  
Keyword(s):  
Quality Control ◽  
Chinese Medicine ◽  
Simultaneous Determination ◽  
High Performance ◽  
Multiple Reaction Monitoring ◽  
Gradient Elution ◽  
Quality Markers ◽  
High Repeatability ◽  
Comprehensive Study

Background: Zishen Tongguan (ZSTG) capsules were prepared at the Affiliated Hospital of Nanjing University of Chinese Medicine and have been proven to be clinically effective for treating pyelonephritis and benign prostatic hyperplasia. However, the quality standards are not ideal; a comprehensive study of the “quality markers” (Q-markers), the chemicals inherent in traditional Chinese medicine and its preparations, has not been carried out. Experimental Methods: In this paper, a sensitive and specific ultra-high-performance liquid chromatographictandem mass spectrometry (UHPLC-MS/MS) method was developed for the simultaneous determination of eight potential Q-markers of ZSTG, including timosaponin A3, berberine, jatrorrhizine, phellodendrine, palmatine, mangiferin, neomangiferin, and timosaponin BII. A Kromasil 100-3.5 C18 column was used with a mobile phase of 0.2% formic acid with acetonitrile, and gradient elution at a flow rate of 0.2 mL/min was achieved in 13 minutes and used for separation. Detection was performed in positive/negative mode with multiple reaction monitoring (MRM). Results: The analytical method was validated in terms of the sensitivity, linearity, accuracy, precision, repeatability, stability and recovery. The method established here was successfully applied to study the potential Q-markers in 8 batches of commercial samples, which demonstrated its use in improving the quality control of ZSTG. Conclusion: The developed method had high repeatability and accuracy and was suitable for the simultaneous analysis of multiple Q-markers, which may provide a new basis for the comprehensive assessment and overall quality control of ZSTG.

scholarly journals Separation of Chromatographic Co-Eluted Compounds by Clustering and by Functional Data Analysis

Metabolites ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 214
Author(s):  
Aneta Sawikowska ◽  
Anna Piasecka ◽  
Piotr Kachlicki ◽  
Paweł Krajewski
Keyword(s):  
Simulated Data ◽  
Principal Component ◽  
Real Data ◽  
Functional Principal Component Analysis ◽  
Additional Advantage ◽  
Time Alignment ◽  
Peak Separation ◽  
Biological Mixtures ◽  
Overlapping Peaks ◽  
Retention Time Alignment

Peak overlapping is a common problem in chromatography, mainly in the case of complex biological mixtures, i.e., metabolites. Due to the existence of the phenomenon of co-elution of different compounds with similar chromatographic properties, peak separation becomes challenging. In this paper, two computational methods of separating peaks, applied, for the first time, to large chromatographic datasets, are described, compared, and experimentally validated. The methods lead from raw observations to data that can form inputs for statistical analysis. First, in both methods, data are normalized by the mass of sample, the baseline is removed, retention time alignment is conducted, and detection of peaks is performed. Then, in the first method, clustering is used to separate overlapping peaks, whereas in the second method, functional principal component analysis (FPCA) is applied for the same purpose. Simulated data and experimental results are used as examples to present both methods and to compare them. Real data were obtained in a study of metabolomic changes in barley (Hordeum vulgare) leaves under drought stress. The results suggest that both methods are suitable for separation of overlapping peaks, but the additional advantage of the FPCA is the possibility to assess the variability of individual compounds present within the same peaks of different chromatograms.

Development of Simultaneous Analysis Method for Multi-Compounds Content of New Shilajit Using HPLC-UV and the Cognitive Enhancing Effect: Mongolian Shilajit

2021 ◽  
Vol 16 (7) ◽  
pp. 1934578X2110304
Author(s):  
SukJin Lee ◽  
HyeSung Ryu ◽  
WanKyunn Whang
Keyword(s):  
Quality Control ◽  
High Performance Liquid Chromatography ◽  
Liquid Chromatography ◽  
High Performance ◽  
High Resolution Mass Spectrometry ◽  
Radical Scavenging ◽  
Original Material ◽  
Analysis Method ◽  
Quality Control Standard ◽  
Quantitative Hplc Analysis

Shilajit has a longstanding use as an anti-aging and memory enhancing drug. It is known to have excellent anti-bacterial effects and is believed to be effective for cognitive enhancement, but is difficult to standardize because of the lack of quality control standards. This study, for the first time, proposes a quality control standard using a simultaneous analytical method for the drug’s multi-compound content using high-performance liquid chromatography-ultraviolet detection (HPLC-UV) as an aid for the internationalization of Mongolian Shilajit. Phenolic compounds 1-6 were isolated from Mongolian Shilajit extract using bioassay-guided isolation, and the isolated compounds were evaluated for cognitive-related anti-Alzheimer’s disease (AD) activities using 1,1-diphenyl-2-picrylhydrazyl (DPPH) free radical-scavenging, acetylcholinesterase (AChE), butyrylcholinesterase (BChE), β-site amyloid precursor protein-cleaving enzyme 1 (BACE1), and advanced glycation end-product (AGE) formation assays. The isolated compounds showed good effects for each activity. In addition, the isolated compounds were successfully quantified using a validated quantitative HPLC analysis method. As a result, the isolated compounds were suggested as standard marker compounds for Mongolian Shilajit. Also, we proved that the original material of Mongolian Shilajit is a lichen named Xanthoparmelia somloensis (Gyel.) Hale using HPLC-UV, ultra-high-performance liquid chromatography-electrospray ionization/hybrid linear trap-quadruple-orbitrap-high-resolution mass spectrometry (UHPLC-ESI/LTQ-HRMS).

scholarly journals Quality control of traditional chinese drugs by high performance liquid chromatography.

1986 ◽  
Vol 35 (3) ◽  
pp. 202-206 ◽  
Author(s):  
Nobuyuki HITOMI ◽  
Kesamitsu SHIMIZU ◽  
Keiichi YAMAMOTO ◽  
Osamu MIURA ◽  
Eizaburo YUMIOKA
Keyword(s):  
Quality Control ◽  
High Performance Liquid Chromatography ◽  
Liquid Chromatography ◽  
High Performance ◽  
Chinese Drugs ◽  
Traditional Chinese Drugs

New Determination Method of Two Bioactive Saponins in Lysimachia capillipes Hemsl. by Quantitative Analysis of Multi-Components by Single-Marker

2021 ◽  
Author(s):  
Xiaoyong Zhang ◽  
Xuezhao Chen ◽  
Juan Jin ◽  
Minghua Gong ◽  
Qiang He ◽  
...  
Keyword(s):  
Quality Control ◽  
Quantitative Analysis ◽  
High Performance ◽  
Reference Standards ◽  
Bioactive Components ◽  
Evaporative Light Scattering Detector ◽  
Evaporative Light Scattering ◽  
External Standard ◽  
Single Marker

Abstract Capilliposide B (CPS-B) and Capilliposide C (CPS-C), as the key components in Lysimachia capillipes Hemsl., increasingly aroused the interest and research concern of many researchers due to the good bioactivities. Nowadays, the reference standards of CPS-B and CPS-C yield were very limited. Due to the deficit of reference standards, the determination could be difficult to carry out, and the quality control and evaluation would be restrained afterwards. To solve this urgent problem, a quantitative analysis of multi-components by single-marker (QAMS) method was proposed and established based on high-performance liquid-chromatography tandem evaporative light-scattering detector. In this QAMS method, the content of the two bioactive components could be calculated by buddlejasaponin IV, which is applied as an external standard and readily obtained. And the methodological experiments were evaluated and indicated accuracy, stability and feasibility of this QAMS method. Therefore, in this study, this built method would properly meet the requirement of determination of CPS-B, CPS-C and quality control of the L. capillipes Hemsl. plant.

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