On the performance of multivariate curve resolution to resolve highly complex liquid chromatography–full scan mass spectrometry data for quantification of selected immunosuppressants in blood and water samples

Sheikholeslami, Mahsa N.; Vosough, Maryam; Esfahani, Hadi M.

doi:10.1016/j.microc.2019.104298

Cited by 18 publications

(7 citation statements)

References 34 publications

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“…Multivariate curve resolution-alternating least squares (MCR-ALS) on the other hand, is a powerful chemometric method able to analyze multicomponent systems with strongly overlapping contributions from complex chemical systems, including chromatographic analysis of environmental samples with a large number of chemical constituents [ 15 , 16 ]. The combination of the ROI and MCR-ALS methods is called the ROIMCR procedure and has been already applied in different research papers of liquid chromatography-high-resolution mass spectrometry (LC-HRMS) [17][18][19][20][21][22][23][24][25][26] . The ROIMCR procedure is inherently a non-targeted approach because it does not require any preliminary knowledge or chemical information about the sample constituents.…”

Section: Introductionmentioning

confidence: 99%

Non-targeted Gas Chromatography Orbitrap Mass Spectrometry qualitative and quantitative analysis of semi-volatile organic compounds in indoor dust using the Regions of Interest Multivariate Curve Resolution chemometrics procedure

Pourasil

Cristale

Lacorte

et al. 2022

Journal of Chromatography A

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Section: Introductionmentioning

confidence: 99%

Non-targeted Gas Chromatography Orbitrap Mass Spectrometry qualitative and quantitative analysis of semi-volatile organic compounds in indoor dust using the Regions of Interest Multivariate Curve Resolution chemometrics procedure

Pourasil

Cristale

Lacorte

et al. 2022

Journal of Chromatography A

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“…of the chemical constituents in complex mixtures while no information is available on the composition and concentration of these mixtures . This algorithm decomposes the instrumental response matrix ( D ) to the concentration/spectral profiles in the C matrix and the pure spectra in the S T matrix of the components present in a mixture. , In this study, the MCR-ALS method was performed to resolve EEM fluorescence data matrices and recover the spectral profiles (emission and excitation wavelengths) of antibiotics in complex samples. The EEM data structure was of size (122 × 32), 122 rows (emission wavelengths), and 32 columns (excitation wavelengths).…”

Section: Discussionmentioning

confidence: 99%

Multiplex Detection of Antibiotic Residues in Milk: Application of MCR-ALS on Excitation–Emission Matrix Fluorescence (EEMF) Data Sets

et al. 2022

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The presence of antibiotics and their metabolites in milk and dairy products is a serious concern because of their harmful effects on human health. In the current study, a novel synergistic bimetallic nanocluster with gold and silver as an emission fluorescence probe was investigated for the simultaneous determination of tetracycline (TC), ampicillin (AMP), and sulfacetamide (SAC) antibiotics in the milk samples using excitation−emission matrix fluorescence (EEMF) spectroscopy. The multivariate curve resolution-alternating least squares (MCR-ALS) method was implemented to analyze augmented EEMF data sets to quantify the multicomponent systems in the presence of interferences with considerable spectral overlap. A pseudounivariate calibration curve of the resolved emission spectra intensity against the concentration of the mentioned antibiotics was linear in the range of 5−5000 ng mL −1 for AMP and 50−5000 ng mL −1 for TC and SAC. The calculated values of the limit of detection ranged between 1.4 and 14.6 ng mL −1 with a relative standard deviation (RSD) of less than 4.9%. The obtained results show that the EEMF/MCR-ALS methodology using an emission fluorescence probe is a powerful tool for the simultaneous quantification of TC, AMP, and SAC in complex matrices with highly overlapped spectra.

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“…In this study, nonnegativity and unimodality constraints were performed to optimize ALS for elution and mass spectra profiles. Also, 60 components containing one elution and mass spectra profiles were resolved by MCR-ALS [ 12 , 19 ]. An example of the resolution of one of the components is shown in Figure 1 .…”

Section: Methodsmentioning

confidence: 99%

Untargeted Metabolomics Analysis of Crocus cancellatus subsp. damascenus (Herb.) B. Mathew Stigmas and Their Anticarcinogenic Effect on Breast Cancer Cells

Shakeri

Savari

Sheikholeslami

et al. 2022

Evidence-Based Complementary and Alternative Medicine

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Safranal, crocin, crocetin, and picrocrocin are major known compounds in the stigma extract of Crocus sativus with various medicinal properties. Crocus cancellatus is another Crocus species that grows extensively in Iran’s various regions, such as the Kurdistan province. The predominant metabolites and biological properties of C. cancellatus have not yet been investigated. The ingredients of the stigma ethanol extract of C. cancellatus were investigated using gas chromatography-mass spectrometry (GC-MS) and liquid chromatography with tandem mass spectrometry (LC-MS). The ROIMCR approach was performed to analyze the LC-MS full scan data sets. This method searches the MS regions of interest (ROI) data in the m/z domain and analyses the results using the multivariate curve-resolution alternating least squares (MCR-ALS) chemometrics technique for simultaneous resolution of two extracts. Also, the antiproliferative properties of C. cancellatus against MDA-MB-231 and MCF-7 cancer cells were examined by MTT, dual acridine orange/ethidium bromide test, Annexin V-FITC/PI, and zymography. The GC-MS and LC-MS untargeted metabolomics data analysis of the extract indicated the presence of cytotoxic agents including safranal, crocin, picrocrocin, and crocetin in the stigma ethanol extract of C. cancellatus. Biological tests showed that the viability of MDA-MB-231 and MCF-7 cancer cells is decreased following C. cancellatus treatment in a time- and dose-dependent way in both monolayer and 3D cell cultures. The MCF-7 cell spheroids had greater resistance to the cytotoxic activity of the extract in 3D cell culture than the MDA-MB-231 cell spheroids. The morphological changes of the cells treated with C. cancellatus stigmas extract were indicative of apoptosis. Zymography analysis revealed a similar trend of matrix metallopeptidase-2 (MMP-2) and matrix metallopeptidase-9 (MMP-9) activity in the treated cells with C. cancellatus extract in comparison with doxorubicin treatment as a positive control. The findings of this research indicate that the ethanolic extract of C. cancellatus stigmas was a good source of bioactive metabolites with anticancer activity.

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On the performance of multivariate curve resolution to resolve highly complex liquid chromatography–full scan mass spectrometry data for quantification of selected immunosuppressants in blood and water samples

Cited by 18 publications

References 34 publications

Non-targeted Gas Chromatography Orbitrap Mass Spectrometry qualitative and quantitative analysis of semi-volatile organic compounds in indoor dust using the Regions of Interest Multivariate Curve Resolution chemometrics procedure

Non-targeted Gas Chromatography Orbitrap Mass Spectrometry qualitative and quantitative analysis of semi-volatile organic compounds in indoor dust using the Regions of Interest Multivariate Curve Resolution chemometrics procedure

Multiplex Detection of Antibiotic Residues in Milk: Application of MCR-ALS on Excitation–Emission Matrix Fluorescence (EEMF) Data Sets

Untargeted Metabolomics Analysis of Crocus cancellatus subsp. damascenus (Herb.) B. Mathew Stigmas and Their Anticarcinogenic Effect on Breast Cancer Cells

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