JKI Open Journal Systems (Julius Kühn-Institut)

Redaktion, Die

Editorial
EditorialJournal für Kulturpflanzen – Journal of Cultivated Plants
Editorial – VorwortZum 31. Dezember 2018 schied Herr Präsident und Pro-
fessor Dr. Georg F. Backhaus aus dem aktiven Dienst als
Präsident des Julius Kühn-Instituts (JKI) aus. Damit en-
dete automatisch seine Funktion als Herausgeber des
Journal für Kulturpflanzen. Als Präsident der ehemaligen
Biologischen Bundesanstalt für Land- und Forst-
wirtschaft (BBA) war Herr Dr. Backhaus maßgeblich an
der Umsetzung und Konzeption-
ierung der Neuordnung der Res-
sortforschung im Geschäftsbere-
ich des Landwirtschaftsmi-
nisteriums beteiligt. Im Januar
2008 wurde er zum Präsidenten
des neu gegründeten Julius
Kühn-Instituts bestellt und hat
diese Aufgabe bis zu seinem
Ausscheiden zum 31.12.2018
mit überaus großem Engage-
ment wahrgenommen.
Neben seinem unermüdlichen
Einsatz um die Weiterentwick-
lung und strategische Ausrich-
tung des JKI engagierte sich Herr
Dr. Backhaus als Vizepräsident
und als Präsident des Senats der
Bundesforschungsinstitute auch
institutsübergreifend. Herrn
Präsident Dr. Backhaus' große
Fachexpertise wurde sowohl in
nationalen als auch in internatio-
nalen Fachkreisen nachgefragt.
Auf den Ausbau und die Inten-
sivierung der nationalen und in-
ternationalen Kooperationen
legte Herr Dr. Backhaus großes Augenmerk. Unter seiner
Leitung wurden zahlreiche Kooperationsvereinbarungen
des JKI mit Forschungseinrichtungen im In- und Ausland
geschlossen. Zahlreiche Delegationsreisen des BMEL ins
Ausland hat Herr Dr. Backhaus begleitet und fachlich un-
terstützt. Auch in Berufsverbänden und wissenschaftli-
chen Organisationen wirkte Herr Dr. Backhaus engagiert
mit.
In den Jahren 2005 und 2016 wurde Herr Dr. Backhaus
mit den Medaillen der Tschechischen Phytopathologi-
schen Gesellschaft für die Förderung der bilateralen
Beziehungen und Zusammenarbeit ausgezeichnet und
im Jahre 2010 wurde er mit der Albrecht-Daniel-Thaer-
Medaille der Landwirtschaftlich-Gärtnerischen Fakultät
der Humboldt-Universität zu Berlin geehrt.
Es war Herrn Dr. Backhaus ein großes Anliegen, das
ehemalige Nachrichtenblatt des Deutschen Pflanzen-
schutzes dem breiter gewordenen Kompetenzbereich des
Julius Kühn-Instituts anzupassen und es zu einer aner-
kannten wissenschaftlichen Fachzeitschrift weiterzue-
ntwickeln. Somit wurde das Na-
chrichtenblatt des Deutschen
Pflanzenschutzdienstes in Jour-
nal für Kulturpflanzen umbenan-
nt, ein Redaktionsbeirat beste-
hend aus namhaften Persönlich-
keiten aus dem Bereich der Kul-
turpflanzenforschung gegründet
und das Spektrum der Beiträge
um den Pflanzenbau, die
Pflanzenzüchtung und Pflanzen-
genetik erweitert.
Zum 1. Januar 2019 hat Herr
Prof. Dr. Frank Ordon die Nach-
folge von Herrn Dr. Backhaus als
Präsident und Professor des JKI
angetreten.
Prof. Dr. Frank Ordon wurde
am 17. Mai 1963 in Hildesheim
geboren. Von 1983 bis 1989 stud-
ierte er Agrarwissenschaften,
Fachrichtung Pflanzenproduk-
tion, an der Justus-Liebig-Uni-
versität (JLU) Gießen. Nach einer
pflanzenbaulichen Diplomarbeit
wurde er 1992 am Lehrstuhl für
Pflanzenzüchtung der JLU bei
Herrn Prof. Dr. Dr. h.c. Wolfgang Friedt promoviert und
habilitierte dort 1998 mit einer Habilitationsschrift zum
Thema „Markergestützte Selektion in der Resistenzzüch-
tung beim Getreide – unter besonderer Berücksichtigung
des Pathosystems Gerste (Hordeum vulgare) – Bymoviren
(BaMMV, BaYMV, BaYMV-2)“, verbunden mit der Verlei-
hung einer Privatdozentur und der venia legendi für
„Pflanzenzüchtung und speziellen Pflanzenbau“. Im
November 2002 übernahm Herr Ordon die Leitung des
„Institutes für Epidemiologie und Resistenzressourcen“
der Bundesanstalt für Züchtungsforschung an Kulturp-
flanzen (BAZ) in Aschersleben. Mit der Gründung des JKI
im Jahre 2008 wurde ihm die Leitung des „Instituts für
Abb. 1. Ehem. Präsident des Julius Kühn-Instituts,
Dr. Georg F. Backhaus (re.), und neuer Präsident,
Prof. Dr. Frank Ordon (li.), Foto: ©JKI, Dagmar Franke
Editorial
Editorial2
Resistenzforschung und Stresstoleranz“ übertragen. Zum
1. Juni 2015 wurde Herr Prof. Dr. Ordon zunächst zum
Vertreter des Präsidenten des JKI bestellt und im April
2017 zum Vizepräsidenten und Professor des JKI.
Im Jahre 2012 wurde er zum Honorarprofessor für das
Fachgebiet „Molekulare Resistenzzüchtung“ an der Mar-
tin-Luther-Universität Halle-Wittenberg ernannt. Sein
Forschungsgebiet ist die Erfassung genetischer Diversität
bei verschiedenen Kulturarten und die Entwicklung
molekularer Marker für Resistenzen/Toleranzen ge-
genüber biotischem und abiotischem Stress bis hin zur
Isolation entsprechender Gene. Die Ergebnisse dieser Ar-
beiten wurden in über 130 begutachteten Beiträgen in in-
ternationalen wissenschaftlichen Zeitschriften sowie
zahlreichen Buchkapiteln veröffentlicht. Neben seiner
neuen Rolle als Herausgeber des Journal für Kulturp-
flanzen ist Frank Ordon außerdem Herausgeber der
Zeitschrift Plant Breeding sowie Mitglied in verschie-
denen Editorial Boards namhafter Zeitschriften, z.B. The-
oretical and Applied Genetics. Er war Vorsitzender des
Genbankbeirats des Institutes für Pflanzengenetik und
Kulturpflanzenforschung (IPK) und Mitglied des wissen-
schaftlichen Beirates dieses Institutes von 2012 bis 2015
und ist ebenso Mitglied im Beirat der Landessaatzuchtan-
stalt Hohenheim. Von 2012–2018 war er ständiger Gast
der DFG Senatskommission Agrarökosystemforschung
und er ist Vertreter des JKI im Direktorium des Leibniz
Wissenschaftscampus Halle. Er ist Mitglied des
wissenschaftlichen Beirates des Crop Research Institute,
Prag, Tschechien, Vorsitzender des Research Committees
der Wheat Initiative und Vorsitzender des wissenschaftli-
chen Beirates der Gemeinschaft zur Förderung von
Pflanzeninnovation e.V. (GFPi). Schließlich ist Herr Or-
don ehrenamtlich als geschäftsführender Vizepräsident
der Gesellschaft für Pflanzenzüchtung (GPZ) tätig.
Herr Prof. Ordon freut sich auf seine Tätigkeit als
Herausgeber des Journal für Kulturpflanzen und
möchte die Anstrengungen von Herrn Dr. Backhaus
weiterverfolgen und die Zeitschrift zukunftsorientiert
weiterentwickeln.Journal Für Kulturpflanzen 71. 2019


German

Journal für Kulturpflanzen – Journal of Cultivated Plants Editorial – Vorwort

67
Term
ine und VeranstaltungenTermine und Veranstaltungen
Datum / Ort Thema Veranstalter / Kontakt
11. – 14.03.2019 
Halle (Saale)
Entomologentagung der DGaaE http://www.dgaae.de/index.php/ 
entomologentagung.html  
Veranstalter: DGaaE  
Kontakt: E-Mail: dgaae@dgaae.de  
Ort: Halle (Saale)
13. – 14.03.2019 
Schwentinental
47. Jahrestagung  
des DPG-Arbeitskreises Nematologie
http://plant-protection.net/de/ 
arbeitskreise/  
Ort: Schwentinental
18. – 20.03.2019 
Gatersleben
15. Gaterslebener Forschungskonferenz 
(# GRC2019) zur Angewandten  
Bioinformatik im Pflanzenbau
http://meetings.ipk-gatersleben.de/ 
grc2019-abc/  
Veranstalter: Leibniz-Institut für  
Pflanzengenetik und Kulturpflanzen-
forschung (IPK)  
Seeland / OT Gatersleben  
E-Mail: grc2019-abc@ipk-gatersleben.de
21. – 22.03.2019 
Bielefeld
22. Jahrestagung  
des DPG-Arbeitskreises Biologischer 
Pflanzenschutz
http://plant-protection.net/de/ 
arbeitskreise/biologischer- 
pflanzenschutz/  
Veranstalter: DPG  
Kontakt: Prof. Dr. Kornelia Smalla  
E-Mail: kornelia.smalla@julius-kuehn.de  
Dr. Helmut Junge  
E-Mail: junge@abitep.de  
Ort: Bielefeld
24. – 28.03.2019 
Berlin
2nd International Plant Spectroscopy 
Conference (IPSC) 2019
https://ipsc-2019.julius-kuehn.de/  
Veranstalter: JKI (Organisation vor Ort) / 
IPSC / DGQ / ISPS  
Ort: Berlin
25. – 26.03.2019 
Göttingen
51. Jahrestagung  
des DPG-Arbeitskreises  
Viruskrankheiten der Pflanze
http://plant-protection.net/de/ 
arbeitskreise/viruskrankheiten/  
Veranstalter: DPG  
Kontakt: Prof. Dr. Mark Varrelmann  
E-Mail: varrelmann@ifz-goettingen.de  
Dr. Björn Krenz  
E-Mail: bjk17@dsmz.de  
Ort: Göttingen
24. – 28.03.2019 
Berlin
2nd International Plant Spectroscopy 
Conference (IPSC) 2019
https://ipsc-2019.julius-kuehn.de  
Veranstalter: Julius Kühn-Institut /IPSC / 
DGQ / ISPS  
Ort: Berlin
28. – 29.03.2019 
Stuttgart
Genomforschung  
für die Pflanzenzüchtung  
GPZ Conference Genome Research
https://gpzgenomanalyse2019.uni- 
hohenheim.de/en  
Veranstalter: Universität Hohenheim, GPZ  
Kontakt: E-Mail:  
tobias.wuerschum@uni-hohenheim.de  
Ort: Stuttgart
07. – 11.04.2019 
Friedrichroda
19th International Reinhardsbrunn- 
Symposium on Modern Fungicides  
and Antifungal Compounds
https://plant-protection.net/de/ 
reinhardsbrunn  
Veranstalter: DPG  
Kontakt: Dr. Christian Carstensen  
E-Mail:  
info@reinhardsbrunn-symposium.de
06. – 07.05.2019 
Quedlinburg
6. Quedlinburger Pflanzenzüchtungs-
tage „Harnessing genetic diversity“
https://gpz-online.de/ 
pflanzenzuechtungstage/  
Veranstalter: GPZ 
Kontakt: Hanka Jentsch  
E-Mail: geschaeftsstelle@gpz-online.deJournal für Kulturpflanzen 71. 2019
68
Term
ine und VeranstaltungenTermine und Veranstaltungen
13. – 14.05.2019 
Halle
8th International Bioeconomy  
Conference
https://www.bioeconomy-conference.de/ 
anmeldung/  
Veranstalter: WissenschaftsCampus Halle  
Kontakt: E-Mail: office@bioeconomy.de  
Ort: Halle
27. – 28.05.2019 
Klosterneuburg, 
Austria
74. ALVA-Jahrestagung  
– Weinbau und Klima
https://tagung.alva.at/index.php  
Veranstalter: ALVA  
Kontakt: Dr. Gerhard Bedlan
06.06.2019 
Dahnsdorf
Feldversuchstag  
JKI-Versuchsfeldstandort Dahnsdorf
https://www.julius-kuehn.de/ 
veranstaltungen/veranstaltung/news/ 
feldversuchstag-jki- 
versuchsfeldstandort-dahnsdorf-1/  
Veranstalter: Julius Kühn-Institut,  
Bundesforschungsinstitut für  
Kulturpflanzen  
Kontakt: Dr. sc. agr. Jürgen Schwarz  
E-Mail: juergen.schwarz@julius-kuehn.de
13. – 15.06.2019 
Lichtenau
DLG Waldtage  
– Forstpraxis live
https://www.dlg-waldtage.de/start/  
Veranstalter: DLG  
Kontakt: E-Mail: Waldtage@DLG.org  
Ort: Lichtenau
16. – 20.06.2019 
Angers, France
Greensys 2019  
– International Symposium on  
Advanced Technologies and  
Management for Innovative  
Greenhouses
https://www.ishs.org/symposium/522  
Kontakt: E-Mail:  
greensys2019@agrocampus-ouest.fr  
Ort: Angers, France
27. – 28.06.2019 
Gatersleben
47. Jahrestagung  
des DPG-Arbeitskreises Biometrie  
und Versuchsmethodik
http://plant-protection.net/de/ 
arbeitskreise/  
Ort: Gatersleben
30.06.2019 
Dossenheim
Tag der offenen Tür  
am JKI-Standort Dossenheim
https://www.julius-kuehn.de/ 
veranstaltungen/veranstaltung/ 
news/tag-der-offenen-tuer-am-jki- 
standort-dossenheim/  
Veranstalter: Julius Kühn-Institut  
Ort: Dossenheim
09. – 11.07.2019 
Viterbo, Italy
4th International Symposium  
on Biological Control of Bacterial  
Plant Diseases (BIOCONTROL 2019)
http://www.biocontrol2019.com/  
Kontakt: E-Mail: info@biocontrol2019.com  
Ort: Viterbo, Italy
13. – 17.07.2019 
San Jose, Califor-
nia, USA
Plant Biology 2019  
– ASPB Annual Plant Biology Meeting
https://aspb.org/meetings-events/ 
plant-biology-annual-meeting/  
Ort: San Jose, California, USA
04. – 08.09.2019 
Braunschweig
Symposium: Impact of Anticipating  
Research in the Past on Research  
in the Future
https://www.julius-kuehn.de/ 
veranstaltungen/veranstaltung/ 
news/symposium-impact-of-anticipating- 
research-in-the-past-on-research- 
in-the-future/  
Veranstalter: JKI, CAS, GELIFES, IAE/CAS  
Kontakt: Dr. Silvia Haneklaus  
E-Mail: silvia.haneklaus@julius-kuehn.de
05. – 06.09.2019 
Jena
40. Tagung  
des DPG-Arbeitskreises  
Phytobakteriologie
https://plant-protection.net/de/ 
arbeitskreise/phytobakteriologie/  
Veranstalter: DPG  
Kontakt: Dr. Jan Nechwatal  
E-Mail: jan.nechwatal@LfL.bayern.de
Datum / Ort Thema Veranstalter / KontaktJournal für Kulturpflanzen 71. 2019


Termine und Veranstaltungen

Literatur
Journal für Kulturpflanzen 71. 2019
273
Literatur
Literatur 
 
 
Bundesnaturschutzrecht – Kommentar, Vorschriften und 
Entscheidungen  
Kommentar zum Bundesnaturschutzgesetz (BNatSchG), 
Vorschriften und Entscheidungen. Prof. Dr. K. MESSERSCHMIDT, 
begründer von Dr. A. BERNATZKY † und O. BÖHM. Loseblattwerk in 
6 Ordnern mit CD-Rom. Heidelberg, rehm, Verlagsgruppe 
Hüthig Jehle Rehm, ISBN 978-3-8073-2393-0.
145. Aktualisierung, Stand: Juni 2019 
Die Highlights dieser Aktualisierung:
• Die umfangreiche Neukommentierung der§§ 64 (Rechtsbe-
helfe) und 74 (Übergangs- und Überleitungsregelungen) 
BNatSchG
• Aktualisierung der Vorschriften
• Neue Rechtsprechung 
Das bringt Ihnen die 145. Aktualisierung:
Mit dieser Ergänzung, welche die Erläuterungen zu § 64 
(Rechtsbehelfe) und § 74 (Übergangs- und Überleitungsrege-
lungen) enthält, wird die Neukommentierung des BNatSchG 
zum Abschluss gebracht.
Die Kommentierung der früher als Verbandsklage bekannten 
Rechtsbehelfsregelung, die durch die Verzahnung mit dem 
Umwelt-Rechtsbehelfsgesetz und die Trianel-Novelle noch 
komplizierter geworden ist, wird in ihrem Kontext dargestellt. 
Der Umfang der Kommentierung des § 64 BNatSchG ist deshalb 
gegenüber § 61 a.F. nochmals stark angewachsen.
Diese Kommentierung wird auch fortgeführt, wenn es zu 
einer Integration in das UmwRG kommen sollte. Einfacher 
würde die Rechtslage dadurch wohl kaum. Auch wenn die 
Kommentierung versucht, eine Schneise durch das normative 
Dickicht zu schlagen, kann sie die Konfrontation mit einer über-
wiegend komplexen und in Teilen immer noch oder erneut klä-
rungsbedürftigen Rechtslage ihren Benutzerinnen und Benut-
zern nicht ersparen.
Ebenfalls wurden die Vorschriften auf den neuesten Stand 
gebracht. Die aktuelle Rechtsprechung rundet die Aktualisie-
rungslieferung ab.
Die Redaktion
Annual Review of Biochemistry, Vol. 88, 2019. Eds.: Roger D. 
KORNBERG, James E. ROTHMAN, JoAnne STUBBE, Jeremy W. THOR-
NER. Palo Alto California, USA, Annual Reviews, 837 S., ISBN 
978-0-8243-0888-9, ISSN 0066-4154. 
Der vorliegende Band 88 beginnt mit einem Artikel von Judith 
P. KLINMAN mit dem Titel „Moving Through Barriers in Science 
and Life“.  
Weitere Übersichtsartikel zu folgenden Themenbereichen der Bio-
chemie schließen sich an:
Biophysical Techniques in Structural Biology (Christopher M. 
DOBSON); X-Ray Free-Electron Lasers for the Structure and 
Dynamics of Macromolecules (Henry N. CHAPMAN); Bacterior-
hodopsin: Structural Insights Revealed Using X-Ray Lasers and 
Synchrotron Radiation (Cecelia WICKSTRAND, Przemyslaw 
NOGLY, Erika NANGO, So IWATA, Jörg STANDFUSS, Richard NEUTZE); 
Membrane Protein-Lipid Interactions Probed Using Mass Spec-
trometry (Jani Reddy BOLLA, Mark T. AGASID, Shahid MEHMOOD; 
Carol V. ROBINSON); Integrative Structure Modeling: Overview 
and Assessment (Merav BRAITBARD, Dina SCHNEIDMAN-DUHOVNY, 
Nir KALISMAN); Eukaryotic Base Excision Repair: New Approa-
ches Shine Light on Mechanism (William A. BEARD, Julie K. 
HORTON, Rajendra PRASAD, Samuel H. WILSON); Redox Chemis-
try in the Genome: Emergence of the [4Fe4S] Cofactor in 
Repair and Replication (Jacqueline K. BARTON, Rebekah M.B. 
SILVA, Elizabeth O'BRIEN); Evaluating and Enhancing Target 
Specificity of Gene-Editing Nucleases and Deaminases (Daesik 
KIM, Kevin LUK, Scot A. WOLFE, Jin-Soo KIM); The BRCA Tumor 
Suppressor Network in Chromosome Damage Repair by Homo-
logous Recombination (Weixing ZHAO, Claudia WIESE, Youngho 
KWON, Robert HROMAS, Patrick SUNG); Cancer Treatment in the 
Genomic Era (Gary J. DOHERTY, Michele PETRUZZELLI, Emma 
BEDDOWES, Saif S. AHMAD, Carlos CALDAS, Richard J. GILBERTSON); 
Eukaryotic Ribosome Assembly (Jochen BAßLER, Ed HURT); The 
Organizing Principles of Eukaryotic Ribosome Recruitment 
(Jerry PELLETIER, Nahum SONENBERG); Mechanisms of Cotransla-
tional Maturation of Newly Synthesized Proteins (Günter 
KRAMER, Ayala SHIBER, Bernd BUKAU); Lysine-Targeted Inhibitors 
and Chemoproteomic Probes (Adolfo CUESTA, Jack TAUNTON); 
Horizontal Cell Biology: Monitoring Global Changes of Protein 
Interaction States with the Proteome-Wide Cellular Thermal 
Shift Assay (CETSA) (Lingyun DAI, Nayana PRABHU, Liang Ying 
YU, Smaranda BACANU, Anderson Daniel RAMOS, Pär NORDLUND); 
Soluble Methane Monooxygenase (Rahul BANERJEE, Jason C. 
JONES, John D. LIPSCOMB); Glycoengineering of Antibodies for 
Modulating Functions (Lai-Xi WANG, Xin TONG, Chao LI, John P. 
GIDDENS, Tiezheng LI); Lysosomal Glycosphingolipid Storage 
Diseases (Bernadette BREIDEN, Konrad SANDHOFF); Exosomes (D. 
Michiel PEGTEL, Stephen J. GOULD); Structure and Mechanisms 
of F-Type ATP Synthases (Werner KÜHLBRANDT); ECF-Type 
ATP-Binding Cassette Transporters (S. REMPEL, W.K. STANEK, 
D.J. SLOTBOOM); The Hippo Pathway: Biology and Pathophy-
siology (Shenghong MA, Zhipeng MENG, Rui CHEN, Kun-Liang 
GUAN); Small-Molecule-Based Fluorescent Sensors for Selective 
Detection of Reactive Oxygen Species in Biological Systems 
(Xiaoyu BAI, Kenneth King-Hei NG, Jun Jacob HU, Sen YE, Dan 
YANG); Single-Molecule Kinetics in Living Cells (Johan ELF, 
Irmeli BARKEFORS); Molecular Mechanism of Cytokinesis 
(Thomas D. POLLARD, Ben O'SHAUGHNESSY); Mechanism and 
Regulation of Centriole and Cilium Biogenesis (David K. 
BRESLOW, Andrew J. HOLLAND); The Structure of the Nuclear 
Pore Complex (An Update) (Daniel H. LIN, André HOELZ); 
Propagation of Protein Aggregation in Neurodegenerative 
Diseases (Jaime VAQUER-ALICEA, Marc I. DIAMOND); Botulinum 
and Tetanus Neurotoxins (Min DONG, Geoffrey MASUYER, Pål 
STENMARK).
Somit ist der Band 88 des Annual Review of Biochemistry
– wie die vorhergehenden – eine wertvolle Informationsquelle 
biochemischer Literatur. Außerdem sind die Abstracts der 
Artikel des Bandes 88 online unter https://www.annual-
reviews.org/journal/biochem verfügbar.
Die Redaktion


Literatur

Huck, Christian W.

2nd International Plant Spectroscopy Conference (IPSC) 2019, Berlin, 24 - 28 March 
22    
01-02: Recent advances in vibrational spectroscopic imaging studies of medicinal 
plants 
Christian W. Huck 
Institute of Analytical Chemistry and Radiochemistry, CCB - Center for Chemistry and Biomedicine, Leopold-
Franzens University, Innrain 80/82, 6020 Innsbruck, Austria 
 
Plant cells, tissues and organs are composed of various biomolecules arranged as structurally 
diverse units, which represent heterogeneity at microscopic levels. Molecular knowledge 
about those constituents with their localization in such complexity is very crucial for both 
basic and applied plant sciences. In this context, infrared imaging techniques have 
advantages over conventional methods to investigate heterogeneous plant structures in 
providing quantitative and qualitative analyses with spatial distribution of the components. 
Thus, particularly, with the use of proper analytical approaches and sampling methods, these 
technologies offer significant information for the studies on plant classification, physiology, 
ecology, genetics, pathology and other related disciplines. This presentation aims to present 
a general perspective about near-infrared and mid-infrared imaging/micro-spectroscopy in 
plant research. It is addressed to compare potentialities of these methodologies with their 
advantages and limitations. With regard to the organization of the presentation, the first 
section will introduce the respective underlying principles followed by instrumentation, 
sampling techniques, sample preparations, measurement, and an overview of spectral pre-
processing and multivariate analysis. The last section will review selected applications in the 
literature 
References  
[1] TÜRKER-KAYA, S. and C.W. HUCK, 2017: A review of mid-infrared and near-infrared imaging: principles, 
concepts and applications in plant tissue analysis. Molecules, 22, 168.  
 
  


English

Recent advances in vibrational spectroscopic imaging studies of medicinal plants

Prats-Mateu, Bartitze

Felhofer, Martin

Xiao, Nannan

Bock, Peter

Gierlinger, Notburga

2nd International Plant Spectroscopy Conference (IPSC) 2019, Berlin, 24 - 28 March 
37 
Session 3 - Raman Spectroscopy / Imaging (Co-chairs: 
Baranska/Gierlinger) 
03-01: Raman imaging of plant cells: where do we stand and where to go? 
Batirtze Prats-Mateu, Martin Felhofer, Nannan Xiao, Peter Bock, Notburga Gierlinger 
Institute for Biophysics, Department of Nanobiotechnology, BOKU-University of Natural Resources and Life 
Sciences, Vienna, Austria  
E-mail: burgi.gierlinger@boku.ac.at 
Raman microscopy provides non-destructively the molecular fingerprint of plant cells in 
context with their microstructure. Chemical imagings as well as in-situ studies show the high 
potential to get a deeper understanding of structure-function relationships as well as 
biological processes and technical treatments [1]. Examples include insights into 
biomineralisation processes (e.g. Strontium and Barium in the freshwater algae Micrasterias 
denticulate [2]) and many studies on plant cell wall components (e.g. following lignin and 
phenolic extractive impregnation of plant tissues [1,3]).  
Nevertheless, the application on secondary plant cell walls (e.g. wood, nuts) involves 
challenges in sample preparation as well as in optimizing experimental data acquisition and 
analysis. Although a VIS- laser with λex=532 nm gives the best signal intensity and spatial 
resolution, care has to be taken when measuring aromatic plant cell components. Spectral 
modifications, especially an increase of fluorescence and a decrease of the ratio between the 
lignin assigned bands at 1600 and 1660 cm-1 (aromatic C=C and ethenyl C=C stretch) was 
observed in lignified tissues [4]. Surprisingly these experiments paved the way to remove the 
lignin completely and unravel the Raman signature of the carbohydrate polymers and 
proteins – without chemistry, only repeated laser irradiation. Carbohydrate bands are in the 
native lignified tissues very often hidden as especially conjugated aromatic structures show a 
strong signal enhancement with 532 nm laser excitation.  
In hyperspectral image analysis more and more multivariate unmixing methods (e.g. vertex 
components analysis) have been explored to reveal the most pure components. This enabled 
to elucidate even tiny layers and structures based on different Raman spectra [1,5]. 
Nevertheless, for final spectra interpretation still some steps forward in Raman band 
assignments are necessary. 
References 
[1] GIERLINGER, N., 2018: Applied Spectroscopy Reviews, 53, 517-551.  
[2] NIEDERMEIR, N., GIERLINGER, N., and U. LÜTZ-MEINDL, 2018: J Plant Physiol. 
[3] FELHOFER, M., PRATS MATEU, B., BOCK, P., and N. GIERLINGER, 2018: Tree Physiology.  
[4] PRATS MATEUN, B., et al., 2018: Scientific Reports, 8, 11804.  
[5] PRATS-MATEU, B., FELHOFER, M., DE JUAN, A., and N. GIERLINGER, 2018: Plant Methods, 14, 52. 


Raman imaging of plant cells: where do we stand and where to go?

Zimmermann, Boris

Seddon, Alistair W. R.

Muthreich, Florian

Bağcıoğlu, Murat

Kohler, Achim

Festi, Daniela

Tafintseva, Valeria

Ohlson, Mikael

2nd International Plant Spectroscopy Conference (IPSC) 2019, Berlin, 24 - 28 March 
47 
04-02: Vibrational spectroscopy of pollen as a tool for reconstructing solar-ultraviolet 
irradiance 
Boris Zimmermann1, Alistair W. R. Seddon2,3, Florian Muthreich2, Murat Bağcıoğlu1, Achim 
Kohler1, Daniela Festi4,5, Valeria Tafintseva1, Mikael Ohlson6 
1Faculty of Science and Technology, Norwegian University of Life Sciences (NMBU), Ås, Norway 
2Department of Biological Sciences, University of Bergen, Norway 
3Bjerknes Centre for Climate Research, University of Bergen, Norway 
4Department of Botany, University of Innsbruck, Austria 
5Faculty of Science and Technology, Free University of Bozen-Bolzano, Italy 
6Faculty of Environmental Sciences and Natural Resource Management, Norwegian University of Life 
Sciences, Ås, Norway 
E-mail: boris.zimmermann@nmbu.no 
Solar ultraviolet-B radiation (UV-B, 280-315 nm) has extensive impact on biological and 
ecological processes from the individual to the ecosystem level. Moreover, absorption of UV-
B by ozone is also one of the primary heat sources to the stratosphere, so variations in UV-B 
have important relationships to the Earth’s radiation budget. Unfortunately, there is limited 
understanding about the changes in UV-B radiation in the geological past because ground-
based and satellite measurements of total ozone and surface UV-B only exist for the last two 
decades. Therefore, biological or geochemical proxies from sediment archives are needed to 
reconstruct UV-B irradiance received at the Earth surface beyond the experimental record. 
Fossil pollen grains are often not only the most abundant but also among the best preserved 
remains of plant species, thus providing crucial information for the reconstruction of past 
flora, population sizes and terrestrial communities. Recent studies have shown that the 
quantification of UV-B-absorbing compounds in pollen have the potential to provide a 
continuous record of the solar-UV radiation received by plants [1]. As a result, there is an 
increasing interest to develop this proxy in palaeoclimatic, and palaeoecological research. 
Phenolic constituents (i.e. phenylpropanoids) of sporopollenins in the pollen grain wall 
protect pollen by effectively absorbing UV-B radiation and providing defence against DNA 
damage as well as quenching reactive oxygen species. Therefore, changes in the chemical 
composition of fossil pollen could constitute a possible means to reconstruct ancient UV-B 
irradiance. Thermally assisted hydrolysis and methylation with pyrolysis gas chromatography 
coupled to mass spectrometry (THM-GC-MS) has become the method of choice in qualitative 
and quantitative measurements of phenolics in pollen [2]. However, the method is time 
consuming and it requires a large number of pollen grains for a statistically significant 
measurement. Therefore, an alternative approach based on vibrational spectroscopy has 
been in development for the measurement of pollen chemistry. 
In general, vibrational spectroscopies, comprising Fourier Transform Infrared (FTIR) and 
Raman spectroscopies, are complementary, non-destructive and highly sensitive biophysical 
methods that provide precise signatures of the overall biochemical composition of pollen. 
Thus, they can be used for a wide range of research, from biology, ecology, agronomy, and 
forestry, to medicine, forensics, geology and archaeology. Vibrational spectroscopy of pollen 
includes a broad range of measurement techniques, covering both bulk measurements (104-
106 pollen grains per measurement) [3-7], as well as microspectroscopies on single pollen 
grains [7-10]. 
Both FTIR and Raman spectroscopies can be used for qualitative determination of phenolic 
constituents in pollen grain wall [7]. However, the disadvantage is that they can only achieve 
relative estimates in the quantification of UV-B absorbing compounds. Obtaining absolute 
quantification of the compounds is challenging and will require more studies on a broad 
2nd International Plant Spectroscopy Conference (IPSC) 2019, Berlin, 24 - 28 March 
48 
sample sets with direct measurement of UV-B irradiation as reference values. Moreover, 
microspectroscopy of single pollen grains face some specific challenges, such as strong Mie 
scattering in FTIR microspectroscopy that results in anomalous spectral features [8-11]. We 
have recently demonstrated that scatter-free FTIR spectra can be obtained by using an 
embedding matrix, and thus achieving identification of single pollen grains with 
unprecedented accuracy [8]. Here, we will present different approaches in measuring pollen 
chemistry, focusing on pollen chemistry as a tool for reconstructing solar UV-B irradiance. 
These approaches include vibrational spectroscopy studies conducted at NMBU, as well as 
numerical correction methods [10,11] and a number of experimental settings [7-9]. 
Fig. Abies cephalonica (Greek fir): A) Branch with male cones (strobili) during pollination. B) Scanning 
electron microscope image of pollen grain in equatorial view. C) FTIR spectrum of pollen; the marked 
vibrational bands are associated with lipids (L), proteins (P), sporopollenins (S) and carbohydrates (C).  
References 
[1] WILLIS, K.J., et al., 2011: New Phytologist, 192, 553.  
[2] A.W.R. SEDDON, A.W.R., et al., 2017: Review of Palaeobotany and Palynology, 247, 97.  
[3] ZIMMERMANN, B., 2010: Applied Spectroscopy, 64, 1364.  
[4] ZIMMERMANN, B., et al., 2014: PLOS One, 9: e95417.  
[5] BAĞCIOĞLU, M., et al., 2016: Methods in Ecology and Evolution, 8, 870.  
[6] ZIMMERMANN, B., et al., 2017: Ecology and Evolution, 7, 10839.  
[7] BAĞCIOĞLU, M., et al., 2015: PLOS One, 10, e0137899.  
[8] ZIMMERMANN, B., et al., 2016: Analytical Chemistry, 88, 803-811.  
[9] ZIMMERMANN, B., et al., 2015: Planta, 242, 1237.  
[10] ZIMMERMANN, B., 2018: Planta, 247, 171.  
[11] LUKACS, R., et al., 2015: Analyst, 140, 3273.  


Vibrational spectroscopy of pollen as a tool for reconstructing solar-ultraviolet irradiance

Cuello, Clément

Marchand, Paul

Laurans, Françoise

Grand-Perret, Camille

Lainé-Prade, Véronique

Pilate, Gilles

Déjardin, Annabelle

2nd International Plant Spectroscopy Conference (IPSC) 2019, Berlin, 24 - 28 March 
51 
04-05: ATR-FTIR imaging reveals cell wall layer-specific chemotypes in poplar tension 
wood 
Clément Cuello1,2, Paul Marchand1, Françoise Laurans1,3, Camille Grand-Perret1, Véronique 
Lainé-Prade1,3, Gilles Pilate1, Annabelle Déjardin1 
1UMR BioForA, INRA, ONF, F-45075 Orléans Cedex 2, France 
2Ecole Doctorale 549 SSBCV, Université d’Orléans, F-45067 Orléans Cedex 2, France 
3Plateforme régionale Génobois, F-45075 Orléans Cedex 2, France 
E-mail: clement.cuello@inra.fr 
Trees are able to grow high and live old thanks to the remarkable properties of their wood. 
Indeed, wood delivers three major functions: (1) water conduction from roots to crown, (2) 
mechanical support of the ever-increasing mass of the growing tree and (3) storage of 
temporary reserves, important for tree growth over the years. In angiosperm trees, vessels, 
fibers and parenchyma rays are respectively assigned to each of these functions [1]. Fibers 
are characterized by a thick secondary cell wall, made of several S-layers. Cell wall structure 
and composition strongly vary according to developmental stages and environmental 
conditions. For example, in response to mechanical constraints, angiosperm trees produce 
tension wood (TW) whose fibers exhibit a thick gelatinous extra-layer, named G-layer (Fig.1A-
B). This layer, located in place of the usual S2 and/or S3 layers, consists mainly of cellulose 
and non-cellulosic polysaccharides with nearly no lignin [2,3]. By contrast, opposite wood 
(OW) located on the opposite side of the trunk is totally deprived of fibers with G-layers 
(Fig.1C). Hence, the high complexity of wood may stand as a hindrance for studying its 
formation and the construction of its properties. However, this can be circumvented thanks 
to the development of cell-specific approaches and microphenotyping. 
Here, we report the development of a non-destructive microphenotyping method based on 
ATR-FTIR imaging. We applied this technique on stem cross sections of poplars (INRA 717-
1B4, Populus tremula x P. alba) which were tilted to induce the production of TW. 
Hyperspectral images were acquired using Spectrum 400 FTIR spectrophotometer coupled 
to a Spotlight 300 FTIR imaging system (PERKIN ELMER, Wellesley, USA). Three 100 x 100µm 
images per cross-section were taken at a 1.56 x 1.56µm pixel dimension. This high spatial 
resolution was made possible by the use of a high refractive index crystal. Thus, we were able 
to clearly distinguish the different cells (Fig.1D-E). ATR-FTIR spectra were also acquired on 
powders from i) ground stems, ii) enriched in TW or iii) in OW, and iv) on isolated G-layers. 
We performed several pre-treatments on the 4 cm-1-resolution spectra: background 
correction during acquisition, noise reduction, atmospheric correction, Savitzky-Golay 
smoothing, SNV normalization and first derivation. We then applied diverse unsupervised 
multivariate image analyses such as principal component analysis, hierarchical clustering on 
principal component and multiple curve resolution, leading to clusters of pixels 
representative of one chemotype (Fig.1F-G). Non parametric analysis allowed us to identify 
significant differences of absorbance between those chemotypes. We demonstrated that 
spectra taken from fiber cell walls on cross-sections differed from spectra obtained from 
wood powder. Interestingly, spectra from isolated G-layer were very closely related to those 
obtained through ATR-FTIR microspectroscopy of G-layers on cross-sections (1.H). We also 
showed that ATR-FTIR imaging was able to discriminate between fiber, vessel and ray cell 
walls. These findings are in accordance with previous studies [4,5] but with a five-fold 
increased spatial resolution. 
Peak assignments based on the literature made possible to give some biological consistence 
to our observations. We showed that (i) G-layers were mainly composed of cellulose and 
non-cellulosic polysaccharides, (ii) lignins in rays cell walls were mainly G-units whereas 
2nd International Plant Spectroscopy Conference (IPSC) 2019, Berlin, 24 - 28 March 
52 
lignins from fiber cell walls were mainly S-units (Fig.1I). These findings are in accordance with 
previous studies [3-6]. 
In a nutshell, ATR-FTIR microspectroscopy brings new opportunities for the study of cell wall 
composition at the cell level and appears to be a promising tool to finely characterize the cell 
wall of different wood cell types. 
Fig. 1. Toward the identification of discriminant wavenumbers. Cross section of tilted poplar stem (A), 
TW (B) and OW (C) after safranine/astra blue staining. Raw Infra-red images of TW (D) and OW (E). PCA 
reconstructed images of TW (F) and OW (G). PCA discriminating the spectra of the different types of 
walls (H). First derived and SNV standardized mean spectra of OW (red) and TW (blue) (I).  
Global: OW: opposed wood; TW: tension wood; g: G-layer, R: rays, F: fiber, V: vessel, Scale bars: 
10 µm. PCA: Score: score of the main components, Red: OW spectra (Owc, Owp), dark blue: 
isolated G layer spectra (iGp), blue: G layer spectra on cross-sections (TW.Gc), purple: S2-layer 
spectrum of TW (TW.S2c) and TW powder (TWp), pale pink: tilted stem spectra (TSp), square: 
spectra acquired on cross-sections (Owc, TW.Gc, TW.S1c), round: spectra acquired on 
powders (Owp, TWp, TSp, iGp). Each point represents a spectrum The ellipses represent 99% 
of the spectra if they follow a normal distribution. Before analysis, the spectra were first 
derived and normalized by SNV. Spectra: Dotted: differentially absorbed wave numbers, 
Green: lignins, Yellow: cellulose, Brown: hemicelluloses, Violet: pectins. 
References 
[1] DÉJARDIN, A., et al., 2010: C R Biol, 333, 325-334.  
[2] PILATE, G., et al., 2004: New Phytologist, 164, 63–72.  
[3] GUEDES, F.T.P., et al., 2017: Planta, 246, 857–878.  
[4] OLSSON, A.M., et al., 2011: Planta, 233, 1277–1286.  
[5] GORZSÁS, A., et al., 2011: Plant Journal, 66, 903–914.  
[6] TERASHIMA, N., and K. FUKUSHIMA, 1993: In Forage Cell Wall Structure and Digestibility, Chap, 10, 247-
270.  


ATR-FTIR imaging reveals cell wall layer-specific chemotypes in poplar tension wood

Kfoury, Nicole

Robbat, Albert

2nd International Plant Spectroscopy Conference (IPSC) 2019, Berlin, 24 - 28 March 
64    
06-02: Climate effects: changes in the tea metabolome 
Nicole Kfoury, Albert Robbat 
Tufts University, Sensory and Science Center,  
Chemistry Department, Medford, MA, USA 
E-mail: albert.robbat@tufts.edu 
 
Well-known are the effects of extreme weather such as droughts, heatwaves, and cold on 
crop yield [1,2]. Less understood are climate effects on crop quality. To study how abiotic and 
biotic pressures affect plant metabolism detailed analysis of the metabolome is required to 
learn how these effects change the sensory quality and health beneficial properties of plant 
materials. Toward this end, we developed automated-sequential, 2-dimenasional, gas 
chromatography/mass spectrometry (GC-GC/MS) methods and new data analysis software 
to detect the hundreds of volatile compounds in tea, coffee, hops, berries and essential oils 
[3-6].  
For example, we found striking differences in the composition of volatile secondary 
metabolites in tea (Camellia sinensis (L.) Kuntze) harvested from Yunnan Province, China, due 
to differences in rainfall and temperature [7,8]. Of the 400 compounds detected, about one-
third increase, with another third decreasing in concentration, with more than half of them 
by hundreds of percent. Of these metabolites, 150 possess organoleptic and/or nutritional 
properties. Similarly, we measured a 50% decrease in the concentration of catechins (well-
known phenolic antioxidants) [9] and an increase in other phenolics such as 
proanthocyanidins, phenolic acids, flavones, flavonols and their derivatives as measured by 
total polyphenol content and anti-oxidant potential between seasons, namely, spring (no 
rainfall) and summer (monsoon rains).  
In this presentation, results illustrate how tea plants respond to rainfall and temperature over 
a three-year period and how automated database construction and annotation of GC-GC/MS 
and GC/MS data lead to these findings, see figure below.  
 
Figure. Total ion current (TIC) chromatogram of 
spring tea from Yunnan, China (a) and 
reconstructed ion current (RIC) chromatograms of 
360 target compounds (b) and another 39 non-
target compounds (c).  
2nd International Plant Spectroscopy Conference (IPSC) 2019, Berlin, 24 - 28 March 
65    
References 
[1] KANG, Y., KHAN, S. and X. MA, 2009: Progress in Natural Science, 19, 1665-1674.  
[2] KURUKULASURIYA, P., and S. ROSENTHAL, 2013: In: Climate Change Series, 91, Washington, DC: World 
Bank.  
[3] SCOTT, E. R., LI, X., KFOURY, N., MORIMOTO, J., HAN, W-Y., AHMED, S., CASH, S. B., GRIFFIN, T. S., STEPP, J. R., 
ROBBAT JR., A., and C. M. ORIANS, 2019: Environmental and Experimental Botany, 157, 283–292.  
[4] KFOURY, N., BAYDAKOV, E., GANKIN, Y., and A. ROBBAT JR., 2018: Food Research International, 113, 414-
423.  
[5] ROBBAT JR., A., KFOURY, N., BAYDAKOV, E., and Y. GANKIN, 2017: J. Chrom A., 1505, 96-105.  
[6] ROBBAT JR., A., KOWALSICK, A., and J. HOWELL, 2011: J. Chrom A, 1218, 5531– 5541.  
[7] KFOURY, N., MORIMOTO, J., KERN, A., SCOTT, E., ORIANS, C., AHMED,, S., GRIFFIN, T., CASH, S., STEPP, J., XUE, D., 
LONG, C., and A. ROBBAT Jr., 2018: Food Chemistry, 264, 334-341.  
[8] KOWALSICK, A., KFOURY, N., ROBBAT JR, A., AHMED, S., ORIANS, C., GRIFFIN, T., CASH, S. B., and J. R. STEPP, 2014: 
J. Chrom A 1370, 230-239.  
[9] AHMED, S., STEPP J.R., ORIANS, C., GRIFFIN, T., MATYAS, C., ROBBAT, A., CASH, S., XUE, D., LONG, C., UNACHUKWU, 
U., BUCKLEY, S., SMALL, D., and E. KENNELLY, 2014: PlosOne, 9, 1-13.  
 
  


Climate effects: changes in the tea metabolome

Bittner, Marian

Krähmer, Andrea

Melzig, Matthias F.

2nd International Plant Spectroscopy Conference (IPSC) 2019, Berlin, 24 - 28 March 
84    
P-006: NIRS based quantification of polyphenols in Actaea racemosa (L.) rhizome 
Marian Bittner1, Andrea Krähmer2 and Matthias F. Melzig1 
1Freie Universität Berlin, Institute of Pharmacy, Berlin, Germany 
2Julius-Kühn Institute, Berlin, Germany 
E-mail: marian.bittner@fu-berlin.de 
 
The rhizome of Actaea racemosa (L.), Ranunculaceae, is a relevant herbal drug used in 
manufacture of medicinal products. For quality control, plant specific constituents such as 
polyphenols need to be quantified. If quantification by NIRS would be possible on the 
powdered rhizome, laboratory effort could be reduced. 
The aim of this study is to investigate whether a development of NIRS quantification models 
is possible [1]. We determined (LC-UV) A. racemosa polyphenols (fukinolic acid and 
cimicifugic acids) in a set of 157 individual rhizomes samples from cultivation (including 
56 clone plants), as well as in 6 commercial batches from wild harvests in the U.S. The 
quantitative reference data for individual and total polyphenols was correlated with 
corresponding NIR spectra using PLSR. Resulting models were internally validated by tenfold 
cross-validation. 
For total content of polyphenols, model development was generally possible, e.g. in the total 
sample set (n=163) with R2=0.95 and RMSECV CV=9%. In homogeneous clone plants (n=56) 
prediction was even better with R2=0.98 and RMSECV CV=5%. Quantification of individual 
polyphenols was only possible in clone plants, e.g. fukinolic acid with R2=0.96 and RMSECV 
CV=5%. NIRS model development for quantification of fukinolic acid seems also possible for 
commercial batches (n=6) with R2=1.00 and RMSECV CV=0.5%. 
In summary, NIRS was proven a tool of interest for rapid quality control of A. race-mosa 
rhizomes, if polyphenols are considered. Depending on the sample set, even low 
concentrated individual constituents could be quantified. Nevertheless, control according to 
Pharmacopeia requires quantification of triterpene glycosides not polyphenols. NIRS model 
development for quantification of those was not possible in this study, potential reasons for 
this are discussed. 
References 
[1] BITTNER M., and A. KRÄHMER et al., 2017: Planta Med, 83, 1085-1096. 
  


NIRS based quantification of polyphenols in Actaea racemosa (L.) rhizome

Palafox, Alcolea M.

Kumar, Manoj

Abraham, Sunila

Rastogi, Vinod K.

2nd International Plant Spectroscopy Conference (IPSC) 2019, Berlin, 24 - 28 March 
98    
P-016: Molecular structure and vibrational spectra of 2-thiouracil: A comparison with 
uracil 
Alcolea M. Palafox1, Manoj Kumar2, Sunila Abraham3, Vinod K. Rastogi2 
1Departamento de Química-Física, Facultad de C. Químicas, Universidad Complutense, Madrid – 28040, 
SPAIN, E-mail: alcolea@ucm.es 
2Indian Spectroscopy Society, KC 68/1, Old Kavinagar, Ghaziabad-201 002, India,  
E-mail: v_krastogi@rediffmail.com, manojkumar@gmail.com 
3Department of Physics,Christian College, Chengannur-689 122,Kerala, India,  
E-mail: sunila.ayk@gmail.com 
 
The effect of Uracil on the germination and growth of some leguminous plants has been 
studied by Turan and Konuk [1]. Also, the effect of uracil and 2-thiouracil (2TU)(Fig. 1) on 
flower initiation in rice and wheat plants grown under aseptic conditions has also been first 
studied by Jun Inouye and Jun-Ichiro [2]. It was found that uracil alone had a slight 
accelerating effect on flowering. It possesses several important biological properties, such as 
an anticarcinogenic agent, antifungal, antiprotozoal and antiviral activity [3]. To understand 
biochemically the mode of inhibitory or malforming actions of uracil and 2TU on the growth 
of rice and wheat plants, the study of their structures is essential. Hence, in the present work 
an attempt was made to study the structural differences between uracil and its derivative 
2TU using vibrational spectroscopy as a technique. 
The calculations were carried out by using several Density Functional methods (DFT), 
especially the B3LYP. This method appears implemented in the Gaussian09 program 
package [4]. The experimental IR spectra of 2TU in N2 matrices [5], in Ar matrices [6] and in 
KBr [7], as well as the Raman spectra of polycrystalline samples [7] have been previously 
reported. It has been studied by us from the structural and spectroscopic point of view using 
DFT methods [8,9]. 
Compared to uracil, the sulfur atom in 2TU results mainly in a significant change of the bond-
length at the substitution site: S=C ∼1.66 Å, as compared to C=O ∼1.22 Å, Table 1. This fact 
leads to a slight reduction in the neighboring bond lengths N1-C2 and N3-C2, with little 
influence on the N-H and C-H bonds. However, the great impact of the 2-thio substitution is 
on the H-bond network. This is because the oxygen atom is more electronegative than the 
sulphur, and thus it creates stronger intermolecular H-bonds. The sulphur atom is a weaker 
Lewis base than the oxygen analogue, and it is a worse acceptor of H-bonds. The thio 
substitution also increases the polarizability of the nucleobases by a factor nearly of two. 
 
 
Fig 1. Structures of uracil and 2-thiouracil 
 
2nd International Plant Spectroscopy Conference (IPSC) 2019, Berlin, 24 - 28 March 
99    
Table 1.Calculated bond lengths and bond angles of uracil and 2TU at the B3LYP/6-31G(d,p) level 
Bond lenghts 2TU uracil Bond angles 2TU uracil 
N1-C2 
C2-N3 
N3-C4 
C4-C5 
C5=C6 
N1-C6 
C2=O/S 
C4=O 
1.378 
1.368 
1.419 
1.458 
1.351 
1.375 
1.665 
1.218 
1.396 
1.384 
1.414 
1.460 
1.350 
1.375 
1.217 
1.219 
N-C2-N 
C-N3-C 
N-C4-C 
C-C5=C 
C2-N1-H 
C4-N3-H 
N1-C2=O/S 
N3-C4=O 
113.3 
128.2 
113.2 
119.6 
115.1 
115.5 
122.3 
120.0 
112.8 
128.3 
113.4 
119.9 
114.8 
116.1 
122.7 
120.3 
 
An excellent concordance between the scaled value by two DFT methods and the 
experimental IR spectrum in Ar matrix [6] is obtained, Fig.2. It is noted that the replacement 
of an oxygen atom by sulphur leads to a shift of the experimental ν(N-H) bands to lower 
wavenumbers, 27 cm-1 for the N1-H mode and 20 cm-1 for N3-H, Table 2. The effect of sulphur 
substitution on ν(N3-H) wavenumber and intensity reflects changes in proton abilities of this 
group. The stretching and bending vibrations of the N1-H group appear at higher 
wavenumbers than the N3-H group, while in the out-of-plane vibrations the order is reverse. 
The ν(C=C) is little sensitive to sulphur substitution. 
The strong band appearing at 1738 cm-1 is identified as C4=O stretching mode which is in 
good accordance with our predictions. The ν(C=S) mode appears as a relatively strong band 
at 1148 cm-1and is coupled with the vibrations of other groups as in the case of the C4=O 
stretch. This is expected to affect the strength of hydrogen bonding in which they 
participate, particularly that formed by the biologically significant N3-H group. The IR 
intensity of ν(C2=O) mode decreases by a factor of ca. 5 when the oxygen atom is replaced 
by sulphur. The frequency of the in-plane deformation mode δ(C=S) is shifted considerably, 
by ca. 100 cm-1. 
 
Table 2. Characteristic wavenumbers (cm-1) of uracil and2TU by  using the B3LYP/6-311++G(3df,pd) 
level 
Modes 2TU uracil 
scaleda Exp.b scaleda Exp.c 
ν(N1-H) 
ν(N3-H) 
ν(C2=O/S) 
ν(C4=O) 
ν(C=C) 
δ(N1-H) 
δ(N3-H) 
3500 
3465 
1149 
1738 
1626 
1527 
1350 
3457 
3415 
1148 
1738 
1634 
1534 
1363 
3496 
3454 
1745 
1713 
1622 
1457 
1385 
3484.3 
3434.5 
1757.5 
1741 
1644 
1472 
1388.7 
aWith scale equation: νscaled = 31.9 + 0.9512·νcalc[10]. 
bExperimental IR values in Ar matrix [6]. 
c Experimental in Ar matrix [11]. 
 
 
2nd International Plant Spectroscopy Conference (IPSC) 2019, Berlin, 24 - 28 March 
100    
 
Fig. 2. Scaled and experimental IR spectrum of 2TU 
 
References 
[1] TURAN, Y., and M. KONUK, 1999: Tr. J. Botany, 23, 241. 
[2] INOUYE, J., and M. JUN-ICHIRO, 1966: J. Faculty Agriculture, Kyushu University, 14, 33. 
[3] RIBEIRO DA SILVA, M.A.V., AMARAL, L.M.P.F., and P. SZTERNER, 2013: J. Chem. Therm., 57, 380. 
[4] FRISCH, M.J. et al, 2009: Gaussian 09, Revision D.01, Gaussian, Inc., Wallingford CT. 
[5] ROSTKOWSKA, H., SZCZEPANIAK, K., AND M.J. NOWAK, et al., 1990: J. Am. Chem. Soc.,112, 2147. 
[6] LAPINSKI, L., ROSTKOWSKA, H., and M.J. NOWAK, et al., 1996: Vibrat.Spectrosc.,13, 23. 
[7] YADAV, R.A., YADAV, P.N.S., and J.S. YADAV, 1988: Proc. Indian Acad. Sci. (Chem. Sci.), 100, 69. 
[8] PALAFOX, M.A., RASTOGI, V.K., and R.P. TANWAR, 2003: L. Mittal, Spectrochim. Acta, 59A, 2473. 
[9] ALCOLEA PALAFOX, M., RASTOGI, V.K., and S.P. SINGH, 2018: J. Biomol. Struct. Dyn, 36, 1225. 
[10] ALCOLEA PALAFOX, M., and V.K. RASTOGI, 2011: Asian J. Phys, 20, 103. 
[11] ALCOLEA PALAFOX, M., IZA, N., and M. GIL, 2002: J. Molec. Struct. (Theochem), 585, 69. 
  


Molecular structure and vibrational spectra of 2-thiouracil: A comparison with uracil

Julius Kühn-Institut

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