about-e

1. Introduction

SPANA is a program for analyzing various spectra in the ultraviolet and visible regions.^a) The program itself is written in Microsoft Visual Basic and operates on standard WINDOWS through normal installation procedures.^b) For smooth operation of the program, it is recommended to use a system with 500MB or more memory.

SPANA reads spectral data written in ASCII code with a fixed resolution and up to 10001 data points, into a maximum of 500 data channels (Ch.0 - Ch.499) and analyzes these spectra. General spectral data is read by specifying the data structure for any text file displayed as a "*.*" type file.^c) Spreadsheet-type data can also be read as "*.TAB" files compatible with Excel's "*.csv" files.^d) Data processed by SPANA is saved as "*.DAT", "*.ANA", "*.HRS", etc.

a) SPANA can handle any 2D data as long as it is numerical data given as any physical quantity on the vertical axis against a fixed resolution data on the horizontal axis, even if it's not electronic spectra （ex. chromatography data).
b) If garbled characters or errors occur on the screen due to differences in standard fonts depending on the WINDOWS version, place the attached fonts for WINDOWS (Arial, MS Sans Serif, MS Serif, WINGDNG3, Symbol) in the WINDOWS-FONTS folder. These fonts can also be integrated into the system on LINUX (Ubuntu + Wine) for it to operate.
c) From Ver. 5.3.73, a function has been added to read variable resolution data by converting and correcting it to SPANA's fixed resolution data.

２．Spectral files that can be handled by SPANA

SPANA identifies spectral data by their file extensions and reads them into the program. The relationship between data files and extensions identified in the current version is as follows.

Data Type	File Extension
General Data File (read only)
Text File written by ASCII Codes 　　　　　　　(constant and variable resolution)	* . *^a)
Data type used by SPANA
SPANA Standard File (1nm resolution)	*.ANA
SPANA High Resolution file (0.5nm resolution)	*.HRS
SPANA Spreadsheet File (arbitrary (read) 　　　　　　　　　　　　　　0.5nm (write) resolution)	*.TAB ^b)
SPANA Universal File (arbitrary (write) 　　　　　　　　　　　　　　 multi (read) resolution)	*.DAT ^c)
SPANA Data File for Least Square Calculation)	*.LSQ
Data type of commercial spectrometers
Shimazu UV File	*.UVD
Shimazu Time Course File	*.3D
Hitachi Fluorescence File	*.FSD
Hewlett Packard UV File	*.WAV
Hewlett Packard Time Course File	*.TIM
JASCO CD File	*.JAC
JASCO UV & Fluorescence Text File	*.TXT

a) See "TestSpectra.xyz" file for sample data of general text data
b) See "wave.tab" file for sample data of "tab" format
c) See "dat-test-data2.dat" file for sample data of "dat" format

3. The area and the resolution of the spectral data and SPANA

In the default state of SPANA, the data points, the shortest wave length (Base Coordinate) and the resolution of target spectra are max 10001, 180nm and 0.5nm, respectively. Therefore, the range of target spectra must be between 180nm - 5180nm (=180 + 0.5 x 10000). The data having the different resolutions are converted into those of 0.5nm resolution by the function of the cubic spline interpolation.

In order to manage spectra in a different range from the default one, the base coordinate and the resolution must be adjusted by using the File-Settings-Spectrum Settings menu.

　　　　　　　　　　

As the results of the adjustments, the spectral range of SPANA becomes as follows.
　　[Base Coordinate] - [Base Coordinate + Resolution x 10000]
In this mode, the file format readable by SPANA is limited to "*.DAT" and "*.*" which are applicable for the spectra of arbitrary resolutions. The resolution of the each spectrum must be written in the spectral files for the former and assigned during the file reading procedure for the latter. ^a)
If, when the base coordinate and/or resolution are changed, there are spectra which have been already read into SPANA, the spectra are converted into those of the newly assigned base coordinate and resolution by the function of the cubic spline interpolation. In the case that the resolutions of SPANA and the new reading spectrum are different, the spectrum is also converted into that of the resolution of SPANA. Thus, SPANA can handle, display and analyze spectra having different resolutions consistently.^b)

a) Since, if there is no consistency between the ranges of SPANA and the spectrum, SPANA generates program errors, the user needs to understand these relationships to change the base coordinate and resolution.
b) The spline interpolation of the spectrum is based on the method of applying the cubic function to the spectrum where the errors between the data and theoretical values are usually considered to be small enough, though too large difference between resolutions of SPANA and the data can possibly result in a significant spectral distortion.

4. Numerical Operation in SPANA

SPANA performs following arithmetic operations for the spectral data.

     a) Addition, subtraction, multiplication, and division of a constant value
     b) Addition, subtraction, multiplication, and division between two spectra
     c) Reverse, exponential and logarithmic transformation
     d) Normalization
     e) Differentiation and integration
     f) Smoothing, Baseline estimation (BEADS)
     g) Wave length shift
     h) Estimation of the spectral area and overlapped area between two spectra
       etc.

5. Display of Spectra

SPANA provides the following functions for display of spectra

     a) Setting of display area (strength and wave length axes)
       (While SPANA usually sets the absorbance unit as the vertical axis and the wave
       length unit as the horizontal axis, these units are arbitrarily changeable.)
     b) Setting of the scales and grid for the vertical and horizontal axes
     c) Color setting for displayed spectra
     d) Change of the horizontal axis from the wave length mode to the wave number mode
     e) Print out and output the bitmap files of the displayed spectra
　　　　(in ver.5, including the print-out function for virtual printers such as the PDF one)
　　 f) 3D-display of the multiple spectral data set

6. Analysis and Graphing Functions of SPANA

　SPANA performs the following analyses on the loaded spectral data.

　　a) Analysis by applying titration and kinetic models described in the Analyses section.
　　b) Graphical display of the measured data and theoretical curves as a result of the analysis.
　　c) Calculation and graphical display of changes in concentration of chemical species based on the results of the analysis.
　　　　(Including inverse and logarithmic transformations of the vertical and horizontal axes of the graphical representation.)
　　d) Estimation of spectra of intermediates and complexes of titration based on the analysis results.
　　e) Wave separation of spectra.

Otherwise, SPANA has the functionality of a least-squares optimisation platform for general data with a theoretical value calculation function defined by the user as an external program.