Metadata

Metadata are an essential concept of the ASpecD framework and hence the UVVisPy package. They consist of all the relevant information accompanying a UVVis measurement.

Metadata are stored outside the UVVisPy package in simple yet structured text files that focus on human readability and writability, while retaining machine readability. Think of them as forms helping you to remember which pieces of information to write down during measurement, whithout needing to think about it. This allows you to fully focus on the measurement and the science behind.

Note

Of course, it is completely up to you as a user of the UVVisPy package whether you write metadata files during measurement, particularly given that a normal measurement will take less time than writing such a metadata file from scratch. However, be aware of the fact that these metadata files save much more time (and headaches) afterwards, as you will always have a record helping your memory what exactly you measured (ahd probably even why).

Nevertheless, the import routines of the UVVisPy package will not rely on metadata files to be present. But this means that some information will simply not be available within your datasets.

Due to its widespread use and because it is easy to write (for human beings!), the YAML format will be used to store this information. Below is an example of such a YAML file containing a minimum of information for a dataset:

---
format:
  type: UV/vis metadata
  version: 0.1.4

measurement:
  start:
    date: 2018-05-13
    time: 11:05:00
  end:
    date: 2018-05-13
    time: 11:06:00
  operator: John Doe
  purpose: temperature dependence
  labbook: loi:42.1001/lb/tb/uvvis/yyyy-mm-dd_id

sample:
  name: PNDIT2
  id: 42
  solvent: Toluene
  concentration: 0.4 mg/ml
  preparation: 1:25 diluted

cell:
  manufacturer: Hellma
  type: QS 1.00
  pathlength: 1 mm

temperature control:
  controlled: True
  temperature: 290 K
  controller: Oxford MercuryITC
  cryostat: Oxford Optistat DN2
  cryogen: LN2

experiment:
  type: spectrum
  measurement mode: absorption

spectrometer:
  manufacturer: Shimadzu
  model: UV-1601PC
  software: UV Probe, Version 2.43

data format:
  raw: Shimadzu SPC
  export: ASCII

comment: |
  And here some comment - with free text. And as YAML allows for
  using UTF8 characters, you can use special characters too,
  such as the nasty German "umlauts": äöü

  Even empty lines are allowed, as long as each line is indented.