Lab2lab.ini file - 12.3 Method types count and names

For the sections listing Bruker, Waters and Agilent 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). The upper limit of how many different methods per instrument type are allowed is defined in the Director license file. Typically, this will be 36 different method types per instrument.

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.

Parameter	Description
Bruker	Holds the number and names of any Bruker NMR experiments that scientists can use to analyze their samples.
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.

Parameter	Description
NMRSolvents	Section to list NMR solvent options that scientists have when registering their samples for NMR analysis.
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.

[Bruker]
MethodCount=6
Method.1=NMR1
Method.2=NMR2
Method.3=NMR3
Method.4=NMR4
Method.5=NMR5
Method.6=NMR6

[NMRSolvents]
NMRSolventCount=2
NMRSolvent.1=SOLVENT1
NMRSolvent.2=SOLVENT2

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 injection volumes

In the Waters section, a list of available injection volumes for the lab2lab system can be specified, e.g.

InjectionVolumes=0.1,0.2,0.3,0.4,0.5,1.0,1.5,2.0,2.5,3.0,3.5,4.0,4.5,5.0,5.5,6.0,6.5,7.0,7.5,8.0,8.5,9.0,9.5,10.0,15.0,20.0

12.3.4 Waters acuity method associated parameters

Each Waters Acquity method specified in the ini file requires 7 parameters and optionally 3 more to specify per method injection volume options.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 OLB file.

Below is an example of a method’s associated parameters.

Method.1.OLP=WATERS1_2_MIN
Method.1.MSMethod=LCMS_2_MINUTES
Method.1.MSTune=ESI
Method.1.LCMethod=WATERS_2_MINUTES
Method.1.InletSwitchMethod=SWITCH
Method.1.InletPreRun=PRERUN
Method.1.ReportScheme=C:\Open_Access_MS\ORS_PrintLayout\L2L_2_MINUTES.ors
Method.1.InjectionVolumeMaximum=5.0
Method.1.InjectionVolumeMinimum=0.5
Method.1.InjectionVolumeDefault=3.0

Each Waters Acquity method can optionally include details of per method injection volume options. These include specifying a maximum and minimum range for the injection volume and a default injection volume for the method. Note that these values must be included in the list of available injection volumes outlined in the section above.

12.3.5 Agilent

Agilent methods are specified with the name of the method (the .amx file on the instrument PC) and optionally the name of the processing method (the .pmx file on the instrument PC). These names should match the names of the .amx and .pmx files on the instrument PC. No file extensions or file paths are required.

[Agilent]
MethodCount=3
Method.1=AGILENT1
Method.1.ProcessingMethod=AGILENTPROCESS1

Method.2=AGILENT2
Method.2.ProcessingMethod=AGILENTPROCESS2

Method.3=AGILENT3

12.3.6 Screens

In addition to defining methods available to chemists and scientists through the Client application, method groups can also be specified for common workflows. These method groups are called Screens and are defined as shown below. Selecting a screen automatically selects all the associated methods defined for the screen (see Client application screenshot below). Note that the methods in the screen must be in the list of available methods as defined in the Lab2Lab.ini file. Screens cannot have duplicate methods or methods of different types.

[Screen.1]
Name=WatersScreen
MethodCount=3
Method.1=WATERS10_2_MIN
Method.2=WATERS12_2_MIN
Method.3=WATERS14_2_MIN

[Screen.2]
Name=AgilentScreen
MethodCount=2
Method.1=AGILENT1
Method.2=AGILENT3