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Molecules
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(Macro)molecules form History to Future as Revealed by Mass Spectrometry
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(Macro)molecules form History to Future as Revealed by Mass Spectrometry

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Analytical Chemistry".

Deadline for manuscript submissions: closed (30 November 2020) | Viewed by 15679

Special Issue Editor

Dr. Katarzyna Lech

E-Mail Website
Guest Editor
Laboratory of Separation Techniques, Warsaw University of Technology, Warsaw, Poland
Interests: identification of colorants in natural dyes, textiles and painting layers; application of hyphenated techniques in cultural heritage preservation; mass spectrometry; chemical separation and preconcentration methods

Special Issue Information

Dear Colleagues,

The development of analytical methods for identification and structure analyses of molecules possessing a wide range of molecular weights is currently possible due to the use of mass spectrometry (MS) with soft ionization techniques. These techniques are widely used in analytical chemistry, starting from cultural heritage preservation to natural and synthetic polymer science.

This Special Issue is dedicated to the recent advances in MS structural studies of natural and synthetic (macro)molecules with a desired set of properties to match the various requirements of specific applications. Reviews, full papers, and short communications highlighting the current trends in this area are expected. Contributions devoted to the application of hyphenated techniques are also welcome.

Dr. Katarzyna Lech

Prof. Dr. Marek M. Kowalczuk
Guest Editor

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. Molecules is an international peer-reviewed open access semimonthly 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 2700 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

  • identification
  • structure analyses
  • food analyses
  • medicinal plants
  • archeometry
  • metabolites
  • (macro)molecules
  • oligomers of various topology
  • bioanalysis
  • mass spectrometry
  • ionization techniques
  • hyphenated techniques

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Published Papers (4 papers)

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Research

11 pages, 1597 KiB  
Article
Analysis of Molecular Heterogeneity in Therapeutic IFNα2b from Different Manufacturers by LC/Q-TOF
by Lei Yu, Lei Tao, Yinghua Zhao, Yonghong Li, Dening Pei and Chunming Rao
Molecules 2020, 25(17), 3965; https://doi.org/10.3390/molecules25173965 - 31 Aug 2020
Cited by 2 | Viewed by 2056
Abstract
Recombinant human IFNα2b (rhIFNα2b), as an important immune-related protein, has been widely used in clinic for decades. It is also at the forefront of the recent emergence of biosimilar medicines, with numerous products now available worldwide. Although with the same amino acid sequence, [...] Read more.
Recombinant human IFNα2b (rhIFNα2b), as an important immune-related protein, has been widely used in clinic for decades. It is also at the forefront of the recent emergence of biosimilar medicines, with numerous products now available worldwide. Although with the same amino acid sequence, recombinant proteins are generally heterogeneous due to post-translational modification and chemical reactions during expression, purification, and long-term storage, which could have significant impact on the final product quality. So therapeutic rhIFNα2b must be closely monitored to ensure consistency, safety, and efficacy. In this study, we compared seven rhIFNα2b preparations from six manufacturers in China and one in America, as well as four batches of rhIFNα2b preparations from the same manufacturer, measuring IFNα2b variants and site-specific modifications using a developed LC/Q-TOF approach. Three main forms of N-terminus, cysteine, methionine, and acetylated cysteine were detected in five rhIFNα2b preparations produced in E. coli (1E~5E) and one in Pseudomonas (6P), but only the native form with N-terminal cysteine was found in rhIFNα2b preparation produced in Saccharomyces cerevisiae (7Y). Two samples with the lowest purity (4E and 6P), showed the highest level of acetylation at N-terminal cysteine and oxidation at methionine. The level of oxidation and deamidation varied not only between samples from different manufacturers but also between different batches of the same manufacturer. Although variable between samples from different manufacturers, the constitution of N-terminus and disulfide bonds was relatively stable between different batches, which may be a potential indicator for batch consistency. These findings provide a valid reference for the stability evaluation of the production process and final products. Full article
(This article belongs to the Special Issue (Macro)molecules form History to Future as Revealed by Mass Spectrometry)
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26 pages, 3550 KiB  
Article
A Mass Spectrometry-Based Approach for Characterization of Red, Blue, and Purple Natural Dyes
by Katarzyna Lech and Emilia Fornal
Molecules 2020, 25(14), 3223; https://doi.org/10.3390/molecules25143223 - 15 Jul 2020
Cited by 30 | Viewed by 5055
Abstract
Effective analytical approaches for the identification of natural dyes in historical textiles are mainly based on high-performance liquid chromatography coupled with spectrophotometric detection and tandem mass spectrometric detection with electrospray ionization (HPLC-UV-Vis-ESI MS/MS). Due to the wide variety of dyes, the developed method [...] Read more.
Effective analytical approaches for the identification of natural dyes in historical textiles are mainly based on high-performance liquid chromatography coupled with spectrophotometric detection and tandem mass spectrometric detection with electrospray ionization (HPLC-UV-Vis-ESI MS/MS). Due to the wide variety of dyes, the developed method should include an adequate number of reference color compounds, but not all of them are commercially available. Thus, the present study was focused on extending of the universal analytical HPLC-UV-Vis-ESI MS/MS approach to commercially unavailable markers of red, purple, and blue dyes. In the present study, HPLC-UV-Vis-ESI MS/MS was used to characterize the colorants in ten natural dyes (American cochineal, brazilwood, indigo, kermes, lac dye, logwood, madder, orchil, Polish cochineal, and sandalwood) and, hence, to extend the analytical method for the identification of natural dyes used in historical objects to new compounds. Dye markers were identified mostly on the basis of triple quadrupole MS/MS spectra. In consequence, the HPLC-UV-Vis-ESI MS/MS method with dynamic multiple reaction monitoring (dMRM) was extended to the next 49 commercially unavailable colorants (anthraquinones and flavonoids) in negative ion mode and to 11 (indigoids and orceins) in positive ion mode. These include protosappanin B, protosappanin E, erythrolaccin, deoxyerythrolaccin, nordamnacanthal, lucidin, santalin A, santalin B, santarubin A, and many others. Moreover, high-resolution QToF MS data led to the establishment of the complex fragmentation pathways of α-, β-, and γ- aminoorceins, hydroxyorceins, and aminoorceinimines extracted from wool dyed with Roccella tinctoria DC. The developed approach has been tested in the identification of natural dyes used in 223 red, purple, and blue fibers from 15th- to 17th-century silk textiles. These European and Near Eastern textiles have been used in vestments from the collections of twenty Krakow churches. Full article
(This article belongs to the Special Issue (Macro)molecules form History to Future as Revealed by Mass Spectrometry)
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17 pages, 7682 KiB  
Article
Plastics in Heritage Science: Analytical Pyrolysis Techniques Applied to Objects of Design
by Jacopo La Nasa, Greta Biale, Barbara Ferriani, Rafaela Trevisan, Maria Perla Colombini and Francesca Modugno
Molecules 2020, 25(7), 1705; https://doi.org/10.3390/molecules25071705 - 8 Apr 2020
Cited by 21 | Viewed by 4560
Abstract
The first synthetic polymers were introduced as constituents of everyday life, design objects, and artworks at the end of the 19th century. Since then, the history of design has been strictly connected with the 20th century evolution of plastic materials. Objects of design [...] Read more.
The first synthetic polymers were introduced as constituents of everyday life, design objects, and artworks at the end of the 19th century. Since then, the history of design has been strictly connected with the 20th century evolution of plastic materials. Objects of design from the 20th century are today a precious part of the cultural heritage. They raise specific conservation issues due to the degradation processes affecting synthetic polymer-based plastics. Museums and collections dealing with the conservation of design objects and modern materials need to base their conservation strategies on compositional data that reveal the formulations of historical plastics and their decay processes. Specific and specifically optimized analytical tools are thus needed. We employed flash analytical pyrolysis coupled with gas chromatography and mass spectrometry (Py-GC/MS) and evolved gas analysis coupled with mass spectrometry (EGA-MS) to characterize “historic polymeric materials” (HIPOMS) and heritage plastics at the molecular level with high chemical detail. This approach complements non-invasive spectroscopic diagnosis whenever it fails to obtain significant or complete information on the nature and the state of preservation of the materials under study. We determined the composition of several 20th century design objects (1954–1994) from the Triennale Design Museum of Milan (Triennale Milano - Museo del Design Italiano), which for different morphological, chemical, or physical reasons were unsuitable for characterization by non-invasive spectroscopy. EGA-MS proved capable for the study of the different fractions constituting heterogeneous micro-samples and for gaining an insight into their degradation processes from the contextual interpretation of thermal and mass-spectrometric data. Full article
(This article belongs to the Special Issue (Macro)molecules form History to Future as Revealed by Mass Spectrometry)
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19 pages, 5527 KiB  
Article
Mass Spectrometry Reveals Complexing Properties of Modified PNP-Lariat Ether Containing Benzyl Derivative of (S)–Prolinamine
by Natalia Gutowska, Piotr Seliger, Jarosław Romański, Magdalena Zięba, Grazyna Adamus and Marek Kowalczuk
Molecules 2020, 25(1), 136; https://doi.org/10.3390/molecules25010136 - 29 Dec 2019
Cited by 4 | Viewed by 3562
Abstract
In the investigation presented here the synthesis of new lariat ether derivative obtained from the modification of tetrapyrrolidinyl-PNP-crown ether macrocycle is described. The polyheterotopic molecular coreceptor consisted of the replacement of chlorine atoms with an optically active (S)-(1-benzylpyrrolidin-2-yl) methanamine. The structure was confirmed [...] Read more.
In the investigation presented here the synthesis of new lariat ether derivative obtained from the modification of tetrapyrrolidinyl-PNP-crown ether macrocycle is described. The polyheterotopic molecular coreceptor consisted of the replacement of chlorine atoms with an optically active (S)-(1-benzylpyrrolidin-2-yl) methanamine. The structure was confirmed by using elemental analysis, mass spectrometry, and NMR spectroscopy. This work covers results concerning the complexing properties of the new ligand towards Ag+, Cu2+, Co2+, Ni2+, and Zn2+ ions. The formation of non-covalent complexes of 1:1 stoichiometry with the Cu2+, Co2+, Ni2+, and Zn2+ ions have been confirmed by mass spectrometry. Due to the previous work and application possibilities, a large emphasis was put on the investigation of the complexation ability of lariat ether with silver (I) cation to determine stability constants by direct potentiometric method. In this case, the formation of four different forms of complexes AgL, Ag2L, Ag3L, and Ag4L has been proved. The observed unusual binding through the nitrogen atoms from the exocyclic substituents may provide the structural unit to build a new coordination polymers. Full article
(This article belongs to the Special Issue (Macro)molecules form History to Future as Revealed by Mass Spectrometry)
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