216
B. Czarnik-Matusewicz and Y.M. Jung
and optical Spectroscopy” [1], which is by far the most comprehensive resource on
2dCoS. moreover, Noda published several review papers [17–21] that give the detailed state of the applications of 2dCoS after each 2dCoS symposium. 2dCoS has
also been popularized among spectroscopists in Japan and China through a review
published by ozaki and co-workers in the Bulletin of the Chemical Society of Japan
[22] and in Science in China [23]. Readers who are interested in computational details
should refer to the above cited review works and especially to the textbook [1].
A brief introduction to generalized 2d correlation spectroscopy with computational details for pretreatment and normalization of raw data with PLS_toolbox
(Eigenvector Research, Inc.), and calculation of the synchronous and asynchronous
spectra with command-line functions in mAtLAB are included in Czarnecki’s review [24]. he has provided a survey of applications of 2dCoS to studies of the
molecular structure and hydrogen bonding properties of basic molecules and their
binary mixtures with water. the mAtLAB commands for calculations of 2d spectra are also presented in [25]; moreover, software for 2dCoS on the ozaki Lab
website (http://science.kwansei.ac.jp/~ozaki/) is available for download for free.
It is strongly recommended to write own program for 2dCoS from calculation
of the synchronous and asynchronous spectra up to the final graphical presentation. Each program should be verified on simulated data that have well-established
intensity changes and a priori known temporal order [26]. this procedure allows
to compare the sequence of changes obtained from the 2d analysis with a wellknown profile and helps new 2d users understand the so-called Noda’s rules and
avoid misinterpretation of 2dCoS results. during the last few years several papers
describing artifacts associated with the visualization and interpretation of 2d correlation maps were published [27–29]. Some of these objections [27] may result from
false interpretations of simulated data [30]. An essential contribution to solving the
problem has come from Lednev’s group; the latter have demonstrated how some of
the ‘artifacts’ of 2dCoS could be transformed into strengths of this method [31–33].
the fundamental aspects of generalized 2dCoS are combined into one scheme
presented in Fig. 8.1. this figure shows the basic experimental and computational
stages of the two-dimensional correlation analysis, which can be easily performed
whenever a set of spectral responses for a protein system has been collected as a
function of a perturbation variable.
many details concerning the application of generalized 2d correlation spectroscopy to different problems and the combination of 2dCoS with multivariate chemometric techniques, which are widely used for the analysis of spectral data, can
be found in [34]. A detailed introduction to generalized two-dimensional correlation
spectroscopy, especially in the context of analysis of the infrared reflection–absorbance spectroscopy (IRRAS) spectra of biologically relevant molecules at the air–
water interface perturbed by surface pressure or temperature, has been presented by
dluhy et al. [35].
Since the first 2dCoS symposium in 1999, a rapid increase in the number of applications of 2dCoS in investigations of the intriguing properties of biomolecular
systems measured by different techniques has been observed. many of these applications concern studies of protein systems through the following optical spec-
B. Czarnik-Matusewicz and Y.M. Jung
and optical Spectroscopy” [1], which is by far the most comprehensive resource on
2dCoS. moreover, Noda published several review papers [17–21] that give the detailed state of the applications of 2dCoS after each 2dCoS symposium. 2dCoS has
also been popularized among spectroscopists in Japan and China through a review
published by ozaki and co-workers in the Bulletin of the Chemical Society of Japan
[22] and in Science in China [23]. Readers who are interested in computational details
should refer to the above cited review works and especially to the textbook [1].
A brief introduction to generalized 2d correlation spectroscopy with computational details for pretreatment and normalization of raw data with PLS_toolbox
(Eigenvector Research, Inc.), and calculation of the synchronous and asynchronous
spectra with command-line functions in mAtLAB are included in Czarnecki’s review [24]. he has provided a survey of applications of 2dCoS to studies of the
molecular structure and hydrogen bonding properties of basic molecules and their
binary mixtures with water. the mAtLAB commands for calculations of 2d spectra are also presented in [25]; moreover, software for 2dCoS on the ozaki Lab
website (http://science.kwansei.ac.jp/~ozaki/) is available for download for free.
It is strongly recommended to write own program for 2dCoS from calculation
of the synchronous and asynchronous spectra up to the final graphical presentation. Each program should be verified on simulated data that have well-established
intensity changes and a priori known temporal order [26]. this procedure allows
to compare the sequence of changes obtained from the 2d analysis with a wellknown profile and helps new 2d users understand the so-called Noda’s rules and
avoid misinterpretation of 2dCoS results. during the last few years several papers
describing artifacts associated with the visualization and interpretation of 2d correlation maps were published [27–29]. Some of these objections [27] may result from
false interpretations of simulated data [30]. An essential contribution to solving the
problem has come from Lednev’s group; the latter have demonstrated how some of
the ‘artifacts’ of 2dCoS could be transformed into strengths of this method [31–33].
the fundamental aspects of generalized 2dCoS are combined into one scheme
presented in Fig. 8.1. this figure shows the basic experimental and computational
stages of the two-dimensional correlation analysis, which can be easily performed
whenever a set of spectral responses for a protein system has been collected as a
function of a perturbation variable.
many details concerning the application of generalized 2d correlation spectroscopy to different problems and the combination of 2dCoS with multivariate chemometric techniques, which are widely used for the analysis of spectral data, can
be found in [34]. A detailed introduction to generalized two-dimensional correlation
spectroscopy, especially in the context of analysis of the infrared reflection–absorbance spectroscopy (IRRAS) spectra of biologically relevant molecules at the air–
water interface perturbed by surface pressure or temperature, has been presented by
dluhy et al. [35].
Since the first 2dCoS symposium in 1999, a rapid increase in the number of applications of 2dCoS in investigations of the intriguing properties of biomolecular
systems measured by different techniques has been observed. many of these applications concern studies of protein systems through the following optical spec-