1 Introduction
1.1 Scope and Organization
The present data collection is intended to serve as an aid in the interpretation of
molecular spectra for the elucidation and confirmation of the structure of organic
compounds. It consists of reference data, spectra, and empirical correlations from
mass spectrometry and 1 H, 13 C, 15 N, 19 F, 29 Si, and 31 P nuclear magnetic resonance
(NMR), infrared (IR), Raman, and ultraviolet–visible (UV/vis) spectroscopy. It is
to be viewed as a supplement to textbooks and specific reference works dealing
with these spectroscopic techniques. The use of this book to interpret spectra only
requires the knowledge of basic principles of the techniques, but its content is structured in a way that it will serve as a reference book also to specialists.
Chapters 2 and 3 contain Summary Tables and Combined Tables of the most
relevant spectral characteristics of structural elements. While Chapter 2 is organized
according to the different spectroscopic techniques, Chapter 3 provides for each
class of structural elements spectroscopic information obtained with various
techniques. These two chapters should assist users that are less familiar with spectra
interpretation to identify the classes of structural elements present in samples of their
interest. The four chapters with data from 13 C NMR, 1 H NMR and IR spectroscopy
as well as mass spectrometry are ordered in the same manner by compound types.
These cover the various skeletons (alkyl, alkenyl, alkynyl, alicyclic, aromatic, and
heteroaromatic), the most important substituents (halogen, single-bonded oxygen,
nitrogen, sulfur, and carbonyl), and some specific compound classes (miscellaneous
compounds and natural products). Finally, a spectra collection of common solvents,
auxiliary compounds (such as matrix materials and references) and commonly
found impurities is provided for each method. Not only the strictly analogous order
of the data but also the optical marks on the edge of the pages help fast crossreferencing between the various spectroscopic techniques. Because their data sets
are less comprehensive, the chapters on 15 N, 19 F, 29 Si, and 31 P NMR and UV/vis are
not organized exactly in the same manner. Although currently UV/vis spectroscopy
is only marginally relevant to structure elucidation, its importance might increase
by the advent of high throughput analyses. Also, the reference data presented in the
UV/vis chapter are useful in connection with optical sensors and the widely applied
UV/vis detectors in chromatography and electrophoresis.
Since a large part of the tabulated data either comes from our own measurements
or is based on a large body of literature data, comprehensive references to published
sources are not included. Whenever possible, the data refer to conventional modes
and conditions of measurement. For example, unless the solvent is indicated, the
NMR chemical shifts were determined usually with deuterochloroform as solvent.
Likewise, the IR spectra were measured using solvents of low polarity, such as
1
© The Author(s), under exclusive license to Springer-Verlag GmbH, DE,
part of Springer Nature 2020
E. Pretsch et al., Structure Determination of Organic Compounds,
https://doi.org/10.1007/978-3-662-62439-5_1
1.1 Scope and Organization
The present data collection is intended to serve as an aid in the interpretation of
molecular spectra for the elucidation and confirmation of the structure of organic
compounds. It consists of reference data, spectra, and empirical correlations from
mass spectrometry and 1 H, 13 C, 15 N, 19 F, 29 Si, and 31 P nuclear magnetic resonance
(NMR), infrared (IR), Raman, and ultraviolet–visible (UV/vis) spectroscopy. It is
to be viewed as a supplement to textbooks and specific reference works dealing
with these spectroscopic techniques. The use of this book to interpret spectra only
requires the knowledge of basic principles of the techniques, but its content is structured in a way that it will serve as a reference book also to specialists.
Chapters 2 and 3 contain Summary Tables and Combined Tables of the most
relevant spectral characteristics of structural elements. While Chapter 2 is organized
according to the different spectroscopic techniques, Chapter 3 provides for each
class of structural elements spectroscopic information obtained with various
techniques. These two chapters should assist users that are less familiar with spectra
interpretation to identify the classes of structural elements present in samples of their
interest. The four chapters with data from 13 C NMR, 1 H NMR and IR spectroscopy
as well as mass spectrometry are ordered in the same manner by compound types.
These cover the various skeletons (alkyl, alkenyl, alkynyl, alicyclic, aromatic, and
heteroaromatic), the most important substituents (halogen, single-bonded oxygen,
nitrogen, sulfur, and carbonyl), and some specific compound classes (miscellaneous
compounds and natural products). Finally, a spectra collection of common solvents,
auxiliary compounds (such as matrix materials and references) and commonly
found impurities is provided for each method. Not only the strictly analogous order
of the data but also the optical marks on the edge of the pages help fast crossreferencing between the various spectroscopic techniques. Because their data sets
are less comprehensive, the chapters on 15 N, 19 F, 29 Si, and 31 P NMR and UV/vis are
not organized exactly in the same manner. Although currently UV/vis spectroscopy
is only marginally relevant to structure elucidation, its importance might increase
by the advent of high throughput analyses. Also, the reference data presented in the
UV/vis chapter are useful in connection with optical sensors and the widely applied
UV/vis detectors in chromatography and electrophoresis.
Since a large part of the tabulated data either comes from our own measurements
or is based on a large body of literature data, comprehensive references to published
sources are not included. Whenever possible, the data refer to conventional modes
and conditions of measurement. For example, unless the solvent is indicated, the
NMR chemical shifts were determined usually with deuterochloroform as solvent.
Likewise, the IR spectra were measured using solvents of low polarity, such as
1
© The Author(s), under exclusive license to Springer-Verlag GmbH, DE,
part of Springer Nature 2020
E. Pretsch et al., Structure Determination of Organic Compounds,
https://doi.org/10.1007/978-3-662-62439-5_1