IR spectrum measurement and interpretation is one of the most useful
and quick analysis methods in routine analysis and chemical research.
It is cheap and results can be retrieved quickly. High throughput analysis
is not possible in most cases, because experienced analysts are rare these
days.
RAMAN spectrum measurement is long known technology producing appropriate
results in short time. Especially sample preparation is much easier than
for IR. However, instruments were very expensive in the past but recently
become cheaper and hence more attractive to routine analysis in these
days.
The main target of IR/RAMAN Interpretation in the software is to assist
experts and also inexperienced users with powerful tools and the computer
encoded knowledge of IR and RAMAN experts as predefined interpretation
rules. This way automatic and interactive IR/RAMAN
spectrum interpretation are
possible within short amounts of time.
Functional groups of chemical compounds cause one or more related bands
at known positions in IR/RAMAN spectrum. In structure evaluation and elucidation,
the analyst matches measured IR/RAMAN spectra and molecules by hand.
Prominent IR/RAMAN bands need to be identified in a
spectrum
Identified IR/RAMAN bands need to be assigned to functional
groups.
The software provides comprehensive tools to assist the user with all
these steps.
A comprehensive set of interpretation rules is used to categorize IR
or RAMAN bands and assign them to particular functional groups. A rule
contains a characteristic description of an IR or RAMAN band using chemical
properties, which can be understood by a computer. Rules can be customized
by the user (optionally) in order to provide a convenient way adapting
them to special requirements. A set of basic interpretation rules covering
almost all fields of Organic Chemistry is provided by default.
Please follow the chapters below to learn all about IR and RAMAN spectrum
analysis with the software.
Getting started
Before starting IR or RAMAN spectrum interpretation, a set of rules
need to be loaded. Please refer to the chapter "Loading
IR/RAMAN Interpretation Rule Database" for details. By default
a IR rule database and a RAMAN rule database are installed together with
the software. If not changed these rule databases are used for analysis.
Load the Demo Project for testing!
A demo project called "IR Analyze
Demo.project" is installed together with the software for IR interpretation
testing. A corresponding RAMAN project is included as well. It is called
"RAMalyzeDemo.project".
Both files are located in your ".\My
Documents\panorama Data\Projects" folder by default. It
contains several spectra and corresponding molecules for testing.
Please open the project
and try. For detail
on how to open a project, please refer to the chapter "Open a Project".
The software supports both analysis techniques, but only one at a time.
The actual interpretation mode is indicated by the interpretation menu
name. Possible menu names are:
IR Interpretation
The software is now in IR interpretation mode. The corresponding IR
rule database is applied for analysis.
RAMAN Interpretation
The software is now in RAMAN interpretation mode. The corresponding
RAMAN rule database is applied for analysis.
Both modes provide the same interpretation software features. However,
core spectrum analysis and of course the applicable rule database are
different for IR and RAMAN interpretation accordingly. The mode can be
easily toggled using the Toggle to ...
menu command in the IR/RAMAN
Interpreation menu.
Can I run RAMAN interpretation with an IR
spectrum and vice versa?
Yes!
The software does not check the actual
spectrum type before doing an analysis for different reasons:
In many other and mainly older software
packages and also software packages from instrument vendors, IR spectra
and RAMAN spectra are not well distinguished. If you import such spectrum
into this software the identified spectrum type might be IR although it
is a RAMAN spectrum. If the software would be that strict to deny RAMAN
interpretation for IR spectra, you would never be able to analyze legacy
spectra.
Spectra
are pre-processed before doing an analysis in order to take into account
the different spectrum shapes for IR and RAMAN. Pre-processing is different
for both spectrum types. You may want to use both pre-processing types
with IR or RAMAN spectra. It is possible to do that using the correct
mode.
Based on the actual interpretation rule database loaded for the current
analysis mode and current parameter settings an IR or RAMAN spectrum is
analyzed. A result with prominent identified functional groups is shown,
which helps the analyst in interpretation of the spectrum.
For a quick interpretation of a particular peak in your spectrum, the
Functional Group Browser is
a perfect tool. Based on your interpretation rules of the actual analysis
mode it provides suggestions for suitable functional groups at specific
position in your spectrum. This feature is like an electronic catalog
for functional groups. In printed catalogs functional groups are typically
listed by name and the analyst needs to know the name and corresponding
position in the spectrum. The Functional Group browser does not require
that information. The user just moves to a band and he will get all information
at a glance.
Initially, all interpretation parameter settings are set to automatic
mode. This way you will be able to perform IR or RAMAN interpretation
without prior configuration of the system. However, advanced users may
choose special parameters or pre-processing options and like to modify
analysis parameters to optimize results.
Please refer to the chapter "Preferences"
for details.
A rule designer is used to define and organize interpretation rules
being used in IR and RAMAN interpretation. Current set of rules for the
actual analysis mode can be customized by experienced users.
Please refer to the "Rule Designer" section for
details.
Be careful when modifying interpretation
rules!
Any changes in the existing set of interpretation rules might have unwanted
effects on your analysis results. This might also lead to completely wrong
results.
On the other hand side it is important to add new interpretation rules
to meet your personal and experimental analysis conditions. Adding new
interpretation rules will improve the system in your working environment.
