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Separations
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Coupling of Chromatography and Mass Spectrometry Analysis in Food, Medicine,...
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Coupling of Chromatography and Mass Spectrometry Analysis in Food, Medicine, and Biological Samples

A special issue of Separations (ISSN 2297-8739). This special issue belongs to the section "Chromatographic Separations".

Deadline for manuscript submissions: closed (31 December 2022) | Viewed by 6921

Special Issue Editors

Dr. Yury I. Kostyukevich

E-Mail Website
Guest Editor
Skolkovo Institute of Science and Technology, Moscow 121205, Russia
Interests: mass spectrometry; ion chemistry; ionization techniques; metabolomics; isotope exchange
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Eugene Nikolaev

E-Mail Website
Guest Editor
1. Laboratory of Mass Spectrometry, CDISE, Skolkovo Institute of Science and Technology, Moscow, Russia
2. Emanuel Institute for Biochemical Physics, Russian Academy of Sciences, Moscow, Russia
3. V.L. Talrose Institute for Energy Problems of Chemical Physics, N.N. Semenov Federal Center of Chemical Physics, Russian Academy of Sciences, Moscow, Russia
Interests: mass spectrometry; chromatography; liquid chromatography; proteomics; systems biology; biochemistry; proteins
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Gas or liquid chromatography coupled to tandem mass spectrometry (LC–MS/MS) has become a key technique for modern high-throughput omics technologies and is currently a method of choice for screening drugs, pesticides, and metabolites in complex biological mixtures. In recent years, considerable progress in instrumentation development, growth of databases, and appearance of novel computational approaches has significantly changed the field.

This Special Issue aims to collect contributions on the most recent advances in the field of GC–MS/MS or LC–MS/MS approaches applied to the analysis in food, medicine, and biological samples. Topics of interest are novel GC–MS/MS or LC–MS/MS instruments and its advantages; state-of-the-art approaches to GC–MS/MS- or LC–MS/MS-based approaches for the analysis of food, medicine, and biological samples; development of databases of MS/MS spectra, retention times, collision cross-sections, etc.; computational approaches for the prediction of MS/MS spectra, retention times, collision cross-sections, etc.; and novel techniques for increasing the reliability of compound identification. Other relevant topics will also be considered.

I hope this Special Issue will provide readers with a selection of papers that represent the current state of knowledge on the coupling of chromatography to mass spectrometry.

Dr. Yury I. Kostyukevich
Prof. Dr. Eugene Nikolaev
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Separations is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • mass spectrometry
  • chromatography
  • GC–MS/MS or LC–MS/MS instruments
  • database
  • retention time
  • fragmentation spectra
  • identification
  • prediction

Published Papers (4 papers)

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Research

16 pages, 2816 KiB  
Article
Simultaneous Quantification of a Neoadjuvant Treatment Used in Locally Advanced Breast Cancer Using an Eco-Friendly UPLC-MS/MS Method: A Pharmacokinetic Study in Rat Plasma
by Noha F. El Azab, Faizah A. Binjubair, Sara T. Al-Rashood, Sherif Okeil and Noha M. El Zahar
Separations 2022, 9(12), 403; https://doi.org/10.3390/separations9120403 - 01 Dec 2022
Cited by 3 | Viewed by 1729
Abstract
Recently, neoadjuvant treatment has turned out to be a feasible alternative for individuals suffering from locally advanced breast cancer. The neoadjuvant therapy is a type of chemotherapy that is given either before or after surgeries to diminish a tumor and minimize the likelihood [...] Read more.
Recently, neoadjuvant treatment has turned out to be a feasible alternative for individuals suffering from locally advanced breast cancer. The neoadjuvant therapy is a type of chemotherapy that is given either before or after surgeries to diminish a tumor and minimize the likelihood of recurrence. This article demonstrates the development of a unique bioanalytical validated sensitive method by means of an ultra high performance liquid chromatography–tandem mass spectrometry (UPLC–MS/MS) approach for the concurrent estimation of neoadjuvant treatments including 5-Fluorouracil, Doxorubicin, and Capecitabine in rat plasma. Samples were prepared using the fine minor QuEChERS process and analyzed using a Shimadzu-C18 column via an isocratic separation. Acetonitrile:water in the ratio of (30:70) (both containing 0.1 percent formic acid v/v) was the mobile phase employed at a flow rate of 0.20 mL/min. At concentrations of 50.00–500.00 ng/mL for 5-Fluorouracil, 25.00–500.00 ng/mL for Doxorubicin, and 5.00–100.00 ng/mL for Capecitabine, the procedure was shown to be linear. The limit of detection (LOD) was assessed in ng/mL and varied from 1.33 to 13.50. Relative standard deviations for precision were below 2.47 percent over the whole concentration range. For all analytes, the average recovery rate varied from 73.79 to 116.98 percent. A preliminary pharmacokinetic study was successfully performed in real rats to evaluate the procedure efficiency. Full article
(This article belongs to the Special Issue Coupling of Chromatography and Mass Spectrometry Analysis in Food, Medicine, and Biological Samples)
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10 pages, 2078 KiB  
Article
Comparative Prediction of Gas Chromatographic Retention Indices for GC/MS Identification of Chemicals Related to Chemical Weapons Convention by Incremental and Machine Learning Methods
by Albert Kireev, Sergey Osipenko, Gary Mallard, Evgeny Nikolaev and Yury Kostyukevich
Separations 2022, 9(10), 265; https://doi.org/10.3390/separations9100265 - 22 Sep 2022
Cited by 3 | Viewed by 1580
Abstract
During on-site verification activities conducted by the Technical Secretariat of Organization for the Prohibition of Chemical Weapons, identification by gas chromatography retention indices (RI) data, in addition to mass spectrometry data, increase the reliability of factual findings. However, reference RIs do not cover [...] Read more.
During on-site verification activities conducted by the Technical Secretariat of Organization for the Prohibition of Chemical Weapons, identification by gas chromatography retention indices (RI) data, in addition to mass spectrometry data, increase the reliability of factual findings. However, reference RIs do not cover all the possible chemical structures. That is why it is important to have models to predict RIs. Applicable only for narrow data sets of chemicals with a fixed scaffold (G- and V-series gases as example), the non-learning incremental method demonstrated predictive median absolute and percentage errors of 2–4 units and 0.1–0.2%; these are comparable with the experimental bias in RI measurements in the same laboratory with the same GC conditions. It outperforms the accuracy of two reported machine learning methods–median absolute and percentage errors of 11–52 units and 0.5–2.8%. However, for the whole Chemical Weapons Convention (CWC) data set of chemicals, when a fixed scaffold is absent, the incremental method is not applicable; essential machine learning methods achieved accuracy: median absolute and percentage errors of 29–33 units and 0.5–2.2%, depending on the machine learning method. In addition, we have developed a homology tree approach as a convenient method for the visualization of the CWC chemical space. We conclude that non-learning incremental methods may be more accurate than the state-of-the-art machine learning techniques in particular cases, such as predicting the RIs of homologues and isomers of chemicals related to CWC. Full article
(This article belongs to the Special Issue Coupling of Chromatography and Mass Spectrometry Analysis in Food, Medicine, and Biological Samples)
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10 pages, 1850 KiB  
Article
Research into Gas Chromatography–Mass Spectrometry (GC-MS) for Ensuring the Effect of 1 MeV-Accelerated Electrons on Volatile Organic Compounds in Turkey Meat
by Ulyana Bliznyuk, Polina Borshchegovskaya, Timofey Bolotnik, Alexander Chernyaev, Victoria Ipatova, Alexander Nikitchenko, Oleg Shinkarev, Dmitry Yurov, Oleg Khmelevskiy and Igor Rodin
Separations 2022, 9(8), 227; https://doi.org/10.3390/separations9080227 - 19 Aug 2022
Cited by 8 | Viewed by 1610
Abstract
One of the most important tasks in the food industry is the search for alternative biochemical markers of radiation treatment in dietary, chilled meat products such as chicken and turkey. Major organic volatile chemicals found in meat products can be precisely identified using [...] Read more.
One of the most important tasks in the food industry is the search for alternative biochemical markers of radiation treatment in dietary, chilled meat products such as chicken and turkey. Major organic volatile chemicals found in meat products can be precisely identified using gas chromatography coupled with mass spectrometry. In the response to the needs of the food industry, our research team conducted a series of experiments involving the irradiation of chilled poultry meat using an electron accelerator. The experiments showed that the concentration of pure volatile organic compounds in saline solution dropped exponentially with an increase in the irradiation dose, which proves that these chemicals decomposed when exposed to ionizing radiation. However, when turkey meat was exposed to an electron beam with doses up to 1 kGy, the concentration of alcohols, aldehydes, and ketones peaked, only to decrease with an increase in the irradiation dose up to 2 kGy, and then went up slightly when the irradiation dose was within the range from 2 kGy to 10 kGy. To determine the reason behind the nonlinear dependencies of organic compound concentrations in turkey meat on the irradiation dose, we developed a mathematical model that acknowledges the presence of two opposing processes, those of decomposition and accumulation of organic compounds as a result of the decomposition of other compounds that can be found in turkey meat. Full article
(This article belongs to the Special Issue Coupling of Chromatography and Mass Spectrometry Analysis in Food, Medicine, and Biological Samples)
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15 pages, 2452 KiB  
Article
Analysis of Oxidized 1-Palmitoyl-2-Arachidonoyl-Sn-Glycero-3 Phosphocholine Products in Uremic Patients by LC-ESI/MS
by Chiz-Tzung Chang, I-Ting Chang, Min-Hui Hsia, Chun-Cheng Wang, Chao-Jung Chen, Hsin-Bai Zou, Yu-Qing Chen, Wen-Chien Chiu, Zhi-Ru Lin and Mine-Yine Liu
Separations 2022, 9(8), 192; https://doi.org/10.3390/separations9080192 - 26 Jul 2022
Cited by 2 | Viewed by 1370
Abstract
A simple liquid chromatography-electrospray ionization-mass spectrometry (LC-ESI/MS) method has been developed to analyze oxidized 1-palmitoyl-2-arachidonoyl-sn-glycero-3-phosphocholine (ox-PAPC) products on the lipoproteins of uremic patients. The native PAPC standard was in vitro oxidized by the Fenton reaction, and the ox-PAPC products were analyzed by LC- [...] Read more.
A simple liquid chromatography-electrospray ionization-mass spectrometry (LC-ESI/MS) method has been developed to analyze oxidized 1-palmitoyl-2-arachidonoyl-sn-glycero-3-phosphocholine (ox-PAPC) products on the lipoproteins of uremic patients. The native PAPC standard was in vitro oxidized by the Fenton reaction, and the ox-PAPC products were analyzed by LC- ESI/MS. For LC, a C8 column and a mobile phase (acetonitrile-isopropanol containing 0.1% formic acid (70:30, v/v)) were selected. For ESI/MS, the optimal conditions included sheath gas pressure (10 psi), capillary temperature (270 °C), and injection time (1000 ms). The identification of ox-PAPC products on human lipoproteins was based on the extracted ion chromatograms (EICs) and the ESI-MS spectra of the in vitro oxidation products of PAPC standard. The EICs and ESI-MS spectra showed good repeatability and sensitivity. A total of 21 ox-PAPC products was determined. Linear analysis has been performed for the phospholipid standard, 1, 2-Di-O-hexadecyl-sn-glycero-3-phosphocholine (PC(O-16:0/O-16:0)). The linear range was 5.0–100.0 µg/mL, and the coefficient of determination (R2) was 0.989. The concentration limit of detection (LOD) was 1.50 µg/mL, and the concentration limit of quantitation (LOQ) was 4.54 µg/mL. The selected 21 ox-PAPC products have been identified and quantified in very low-density lipoprotein (VLDL), low-density lipoprotein (LDL), and high-density lipoprotein (HDL) of uremic and healthy subjects. Interestingly, the results showed that the levels of 18 products in VLDL, one product in LDL, and 19 products in HDL were significantly higher for uremic patients than healthy controls. This simple LC-ESI/MS method might accelerate the searching for biomarkers of uremia in the future. Full article
(This article belongs to the Special Issue Coupling of Chromatography and Mass Spectrometry Analysis in Food, Medicine, and Biological Samples)
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