Chromatogram Overlay - Traces

[eselmeister]

Currently, it's possible to display the overlay of several m/z or wavelength traces:

The trace options shall be extended to additionally support:

• Tandem MS "139 > 111.0 @12"
• Amplification Factor "(x10.5)"
• Traces delimited by a white space or a comma

A possible solution could be to design the input in the following way:

Nominal MS

69 79 91 93 133
69, 79, 91, 93, 133
69 '79 (x10.5)' 91 93 133
69, 79 (x10.5), 91, 93, 133

Tandem MS

'139 > 111.0 @12' '253 > 139.0 @18'
139 > 111.0 @12, 253 > 139.0 @18
'139 > 111.0 @12' '253 > 139.0 @18 (x5.2)'
139 > 111.0 @12, 253 > 139.0 @18 (x5.2)

HighResolution MS

427.240 279.092 428.240
427.240, 279.092 (x5.3), 428.240
427.240 '279.092 (x5.3)' 428.240

DAD, UV/Vis

210.1 212.0
210.1, 212.0
210.1 '212.0 (x3.7)'
210.1, 212.0 (x3.7)

Using white space as a separator shall be set as the default. Additionally, compatibility to the existing system must be ensured.

[eselmeister]

With high resolution mass spectrometry data, a range (±) is probably needed:

427.240±0.02, 279.092±0.02 (x5.3), 428.240±0.03

[eselmeister]

In HPLC-DAD a range (±) is also needed: 210±2

[eselmeister]

In high-res mass spectrometry, the term ppm should be also supported: https://warwick.ac.uk/fac/sci/chemistry/research/barrow/barrowgroup/calculators/mass_errors

400.01627±10ppm => ±0.004000163 400.01627 * 10 / 1000000 = 0.004000163