File data format

File data format

This page covers file formats used to store data for Spectre application. Each format follows a set of rules describing the layout of data within the file. Details about every format are described below. As the project is in very early stage of development, additional formats may be added and/or the present ones may evolve. This page will be constantly updated in case of such events.

Updates

• 26.03.2017 - description of *.txt file format

Text file

The early version of ruleset for data format intended for *.txt files presents itself as follows:

• All values are space-separated.
• First line of the file is reserved for global metadata describing the entire dataset.
  • further details about contents are yet to be determined
• Second line is for numeric values of m/z valid for all spectra in the dataset (processed form).
• Data about single spectrum is divided into two lines.
  • first line is reserved for metadata describing current spectrum
    • first 3 values are parsed as integer spacial coordinates
    • further details about contents are yet to be determined
  • second line is for numeric values of spectral intensities
• Number of m/z values and number of intensity values in each spectrum must be equal.

Example of correct text file:

in this line are global metadata, which is discarded for now; next line gives us m/z axis; then spectrum metadata (X,Y,Z for now) + intensities in separate lines
899.99 902.58 912.04
1 1 0
12 20 0
2 1 0
9 18 13
1 2 0
5 10 20
2 2 0
14 2 19