For the sections listing Bruker, Waters, Agilent and Core Analysis method types, a standard count and naming convention is used. Each section has a MethodCount value, which tells the software how many entries of format Method.1, Method.2 etc to look for to extract method names (it is a little more complicated than this for Waters methods - see below). There is an upper limit of 36 different methods per instrument type.
It is not essential for each name entry to have a value. For example, this would be an acceptable section:
[Bruker]
MethodCount=5
Method.1=C13CPD
Method.2=C13CPD32
Method.3=C13CPDSN
Method.4=
Method.5=
12.3.1 Bruker NMR
There are two sections detailing Bruker NMR methods; the first is the list of method (or experiment) names and second is the list of solvents. If only one solvent is listed, then the Client software displays only that solvent name next to the method names when scientists select an NMR method, with no option to change it. If more than one solvent is listed, then a drop down box is shown allowing scientists to select the relevant solvent for their sample.
Section: Bruker
Description: Holds the number and names of any Bruker NMR experiments that scientists can use to analyze their samples.
|
Parameter |
Description |
|
MethodCount |
Holds a number that the Director should use when incrementing versions of the following parameter when reading in the names of methods. |
|
Method.x |
Incremented parameter name where x is 1 to the value of the previous parameter, MethodCount. The names should exactly agree with the experiment names as defined in the Bruker SamplePro pipe software. |
Section: NMRSolvents
Description: Section to list NMR solvent options that scientists have when registering their samples for NMR analysis.
|
Parameter |
Description |
|
NMRSolventCount |
As with MethodCount above, the value of this parameter is used when incrementing the following parameter to read in the names of the solvent options. |
|
NMRSolvent.x |
As with the method names, this is an incremented parameter name from 1 to the NMRSolventCount value. |
12.3.2 Waters wavelength limits
In the Waters section, in addition to the method names there are 2 parameters to define the upper and lower limits and acceptable wavelength values that users can submit e.g:
WavelengthLowerLimit=210
WavelengthUpperLimit=450
12.3.3 Waters acuity method associated parameters
Each Waters Acquity method specified in the ini file requires 6 parameters. The OLP is the equivalent of the name and is what appears in the lab2lab Client list. The other parameters are passed to the Waters Controller at the start of a method and are used by it when generating a new OLP file.
Below is an example of a method’s associated parameters.
Method.1.OLP=2minLowpH
Method.1.MSMethod=1pt75minCentroidPos
Method.1.MSTune=Open Access ES+
Method.1.LCMethod=2minLowpH
Method.1.InletSwitchMethod=LowpHEquilibrate
Method.1.ReportScheme=C:\MassLynx\2minLowpH.ors
12.3.4 Manual processes
Section: ManualProcess
Description: Optional section to allow vials to be registered and submitted but for which no instrument automation is available. The idea is that the system administrator sees these vials listed and then manually removes them from the Buffer to deal with them in whatever manner is expected.
The same MethodCount and Method.x format as for Bruker and Agilent sections.