Here is an approach to solving the problem of data uploading and downloading in the spectroscopy.

The main idea is to organize the data which are uploaded in the information system as a structure identified as abstarct information source. Each information source is connected with chains of typical molecular spectroscopy tasks.

From NET of  TASKS to CHAINS of TASKS

The general approach allows us to devide all the tasks of molecular spectroscopy in two groups: direct problems and inverse problems.

The direct elementary tasks are the following:

1. Determination of the energy levels of an isolated molecule (T1). The results of the solution are the calculated energy levels of a molecule, the wave functions corresponding to the stationary states of the molecule, and the motion integrals, whose quantum numbers identify the energy levels.
2. Determination of the transitions of an isolated molecule (T2). The results of the solution are frequencies of transitions and Einstein coefficients. The input data for the task are: energy levels, wave functions, and motion integrals.
3. Determination of the parameters of spectral line contour (T3). The results of the solution are half-widths, shifts, intensities, the parameters characterizing line interference, and statistical weights. The input data are transition frequencies, wave functions, Einstein coefficients, etc.
4. Calculation of spectral functions (T4). Absorption coefficients, transmission functions, etc. are calculated for the chosen thermodynamic and electromagnetic conditions. The input spectral data are the spectral line parameters of the interacting molecules.
5. Measurements of spectral functions (E1). The results are the metadata about the experimental environment and the values of measured spectral functions.

It is important that these tasks form a chain. In the simplest case, for example, to solve the T3 task , you have to have a solved T2 task . In other words, input data for task T3 must include the output data of task T2.

The classes of inverse elementary problems are:

1. Determination of the spectral line parameters of the molecule (ET1). The input data are the measured spectral functions and measurement conditions. The output data are the spectral line parameters of interacting molecules.

a)       Subtask of determining the vacuum wavenumbers (ET1). The results of the solution are: transition frequencies (two types: vacuum wavenumbers and transition frequencies for a certain thermodynamic and electromagnetic environment).
b)       Subtask of determining the spectral line intensities (ET2). The results are the intensity of each transition frequency for a given thermodynamic and electromagnetic environment.
c)       Subtask of determining the half-widths, shifts, and the temperature dependences of half-widths and shifts (ET3).
d)       Subtask of determining the line mixing and interference parameters (ET4).

2. Spectral lines assignment (T5). The result is the identified relation between the transition frequencies and quantum numbers.
3. Determination of the Einstein coefficients (ET6). The result is the Einstein coefficients for the transition frequencies
4. Determination of the energy levels of an isolated molecule (T7). The result is the list of energy levels with attributed quantum numbers, uncertainties of the energy levels and number transitions defining level.

We suppose, that the tasks listed here are the main ones to be introduced to the information system as applications (executed program code). The measurement results and these tasks solutions are to be placed in the data warehouse.

Each data source has to be in relation with referenced publication. Types of publications are described in user's guide. Here is a subsystem to form, edit, rewiev and delete publication (Add bibliographical reference).