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Special Issue "Compound Identification of Small Molecules"
A special issue of Metabolites (ISSN 2218-1989).
Deadline for manuscript submissions: 31 January 2020.
Compound identification in the environmental sciences, drug research and metabolomics is still a challenging topic. Complex matrices contain 5,000 to 10,000 metabolites. Currently, combinations of multiple platforms and analytical techniques can annotate around 1,200 compounds in total. Without the annotation of these unknown metabolites, biological interpretations are impossible.
This Special Issue will deal with a diverse array of methods for structure elucidation, preferably those that can elucidate multiple compounds at once. This can include classical structure elucidation approaches such as NMR, but more importantly those that can perform compound replication based on hyphenated technologies such as GC-MS/MS or LC-MS/MS. Techniques that describe the modelling of physical parameters such as CSS values from ion mobility or retention time and retention index modelling are also invited, even if they are just a gateway to full compound annotation. Chemical derivatization strategies and isotopic labelling strategies are also welcome for this Special Issue, if they can at least elucidate parts of a compound structure or the full structure.
Also welcome are in-silico fragmentation techniques, in-silico spectral modelling techniques and hybrid search strategies that can annotate thousands of unknown spectra. Methods that utilize genomic, transcriptomic or proteomic information that can lead to tentative compound annotations, especially GWAS studies are also highly welcome. Last but not least, molecular and mass spectral database approaches that built the cornerstone of compound replication will fit very well in this issue.
All papers will be fully peer reviewed to ensure high publications standards. In case of questions it is best to contact the Guest Editor in advance to solve any issues.
Dr. Tobias Kind
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 papers will be 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. Metabolites 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 1400 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.
- Compound identification and dereplication
- Computational software approaches
- Machine learning and quantum chemistry
- In-silico fragmentation, in-silico modelling of spectra
- Classical structure elucidation
- Mass spectrometry, chromatography, ion mobility, NMR
- GWAS and metabolite identification
- Molecular and spectral databases
- In silico expansion of molecular space