2011 Nordic User Training 1
©2011 Waters Corporation 1
Nisar Ahmed
Waters Educational Services
United Kingdom
©2011 Waters Corporation 2
Advanced Training for Custom Fields
Agenda Session 1
Inter-Sample and Boolean Custom Fields and Calculations
Exercise
Session 2
Worked Examples of Custom Calculations
Workshop session
— Roundtable discussion on your custom fields or calculations
2011 Nordic User Training 2
©2011 Waters Corporation 3
©2011 Waters Corporation 4
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Intersample Calculations
• User-defined mathematical
calculation between samples
Label.Injection.Channel(Field)
Label from Sample Set
Detector Channel
Injection Number Peak or Result
Parameter
©2011 Waters Corporation 6
Intersample Summary Calculations
• User-defined mathematical calculation summarizing samples
Label.Injection.Channel.Summary Function(Field)
Mathematical
Label from Sample Set
Detector Channel
Injection Number Peak or Result
Parameter
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Intersample Summary Calculations
• Can omit up to 2 of the defining parameters and/or use
wildcards.
• ? - One character
• % -Multiple number characters wildcard
• Must include Summarize Custom Fields at end of Sample set.
©2011 Waters Corporation 8
Sample Type Specifications
Sample Type Result
All Calculated for all samples
Standards Only Calculated for standard samples only
Unknowns Only Calculated for unknown samples only
Controls Only Calculated for control samples only
Standards and Unknowns Calculated for standard and unknown samples
Standards and Controls Calculated for standard and control samples
Controls and Unknowns Calculated for standard and unknowns samples
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Peak Type Specifications
Peak Type Result
All Any peaks except missing peaks
Founds Only Found peaks only
Unknowns Only Unknown peaks only
Groups Only Group peaks only
Founds and Groups Found peaks and group peaks
Founds and Unknowns Found and unknown peaks
Unknowns and groups Unknowns and group peaks
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Outline
I. Syntax and Rules of Inter-Sample Custom Calculation
II. Syntax and Rules of Inter-Sample Summary Custom
Calculation
III. Examples
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Inter-Sample Custom Calculation Syntax
Syntax:
Label.Injection.Channel(Field)
Example syntax:
A.1.486(Area) Std..(Retention Time)
.2.(Start Time) SAME..(Height)
U%..(Amount) S?.%.(SampleWeight)
©2011 Waters Corporation 12
Inter-Sample Custom Calculation Rules of Syntax
Example Scenario:
Sample Injection Label (optional)
1 1, 2 A
2 1, 2 A
3 1, 2 A
To calculate the average amount of duplicate injections for
each sample.
Formulas:
(.1.(Amount) + .2.(Amount))/2
(A.1.(Amount) + A.2.(Amount))/2
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Inter-Sample Custom Calculation Search Order
Search Order Result Set First
— Search current result set first, if target not found, then search outside
— Must contain the label descriptor (or a „%‟ in place of the label)
Result Set Only— Only search within the current result set
— Cannot do individual processing
Outside First— Search outside of the result set first, if target not found, then search inside
— Must contain the label descriptor (or a „%‟ in place of the label)
Outside Only— Use outside results - results that are not part of the current result set
— Must contain the label descriptor (or a „%‟ in place of the label)
©2011 Waters Corporation 14
Inter-Sample Custom Calculation All or Nothing
All or Nothing
When enabled, the software only calculates the custom field
when the software can locate all targeted results.
When disabled, calculation is performed regardless of all
targeted results are found.
Not applicable to a summary formula.
If there is another inter-sample operation inside of a
summary function, All or Nothing also applies to the inside
portion.
When special values such as -50000, -60000, etc. are used,
“All or Nothing” must be enabled for the translation to take
place.
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Inter-Sample Custom Calculation Special Values
Special Values
Value Translation (displayed)
-50000 Blank Cell (No value is displayed)
-60000 ND
-60001 N.D.
-60002 Not Detected
-60003 N/D
-60004 NA
-60005 Not Found
-60006 Below Detection Limit
-60007 BDL
-60008 Below Peak Quantitation Limit
-60009 BPQL
Note: All or Nothing” must be enabled for the translation to take place.
©2011 Waters Corporation 16
Inter-Sample Custom Calculation Example I-1
Example 1: Special Value Calculation
LOD = 0.01, LOQ =0.06If Amount > LOQ, then return AmountIf Amount < LOD, then return “ND”If LOD ≤ Amount ≤ LOQ, then return “BPQL”
Formula:
GT(Amount, 0.06)*Amount + LT(Amount, 0.01)*-1*60000 + RANGE(Amount, 0.01, 0.06)*-1*60009
Note: Special values -60003 to –60009 do not translate (PCS# 32250)
Value Translation
-60000 ND
-60009 BPQL
2011 Nordic User Training 9
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Inter-Sample Custom Calculation Rules of Syntax
Rules of Syntax
1. If no Summary function is used, results that come after the current result are never considered.
2. If no Summary function is used, only one result is targeted.
3. If no Summary function is used, searching stops when the targeted result with the highest Result ID is found.
4. A search order set to Result Set First, Outside First or Outside Only never produces a value for an inter-sample calculation if the label portion of the syntax is not present.
5. A search order set to Result Set Only never produces a value for an individually processed result.
6. An inter-sample custom field with no label portion of the syntax never produces a value for an individually processed result.
(e. g., .2.(Amount), ..(Amount), .%.(Amount) )
©2011 Waters Corporation 18
Inter-Sample Custom Calculation Rules of Syntax
Rules of Syntax Cont’d
7. No label assumes the current sample line of the current result set.
8. When the injection and label portions of the inter-sample syntax are not specified, the current injection is used as the targeted result.
9. No channel name always refers to the current channel name.
10. When the label portion is specified, and the injection is not specified, in a non-summary function, the software uses the most recent result before the current result that matches the syntax.
2011 Nordic User Training 10
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Inter-Sample Custom Calculation Rules of Syntax
Rules of Syntax Cont’d
10. When the label portion is specified, and the injection is not specified, in a non-summary function, the software uses the most recent result before the current result that matches the syntax.
Formula: A..(Amount)
Label
Vial
Inj
Sample
Name
Amount
CF3
(With Labels, All or Nothing
disabled)
CF4
(With Labels, All or Nothing
enabled)
1 A 1 1 Spl 1 x1
2 A 1 2 Spl 1 x2 x1 x1
3 A 2 1 Spl 2 x3 x2 x2
4 A 2 2 Spl 2 x4 x3 x3
5 A 3 1 Spl 3 x5 x4 x4
6 A 3 2 Spl 3 x6 x5 x5
©2011 Waters Corporation 20
Inter-Sample Custom Calculation Rules of Syntax
Rule 3 and Rule 10
Rule 3: general condition, use highest result ID, include current if valid
Rule 10: particular to the scenario where label is specified, but injection is unspecified, uses highest result ID excluding the current
CF3 Formula: A..(Amount)
CF5 Formula: (A.1.(Amount) + A.2.(Amount))/2
Label
Vial
Inj
Sample
Name
Amount
CF3
(Label specified, inj. unspecified)
CF5
(Label specified, inj. specified)
1 A 1 1 Spl 1 x1 x1
2 A 1 2 Spl 1 x2 x1 (x1 + x2)/2
3 A 2 1 Spl 2 x3 x2 (x3 + x2)/2
4 A 2 2 Spl 2 x4 x3 (x3 + x4)/2
5 A 3 1 Spl 3 x5 x4 (x5 + x4)/2
6 A 3 2 Spl 3 x6 x5 (x5 + x6)/2
Note: All or Nothing disabled for both CFs
2011 Nordic User Training 11
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Inter-Sample Custom Calculation Rule of Syntax
Illustration of All or Nothing
Formula: (.1.(Amount) + .2.(Amount))/2
Vial
Inj
Sample
Name
Amount
CF6
(No Labels, All or Nothing disabled)
CF7
(No Labels, All or Nothing enabled)
1 1 1 Spl 1 x1 x1/2
2 1 2 Spl 1 x2 (x1 + x2)/2 (x1 + x2)/2
3 2 1 Spl 2 x3 x3/2
4 2 2 Spl 2 x4 (x3 + x4)/2 (x3 + x4)/2
5 3 1 Spl 3 x5 x5/2
6 3 2 Spl 3 x6 (x5 + x6)/2 (x5 + x6)/2
©2011 Waters Corporation 22
Inter-Sample Custom Calculation Example I-2
Example 2
Sample Name Injection
A1 1
B1 1
A2 1
B2 1
…
Calculate area ratio of A1/B1, A2/B2, etc.
(Component: Acetone)
Formula:
A..(Acetone[Area])/Acetone[Area] + EQ(Label, “A”)*-1*50000
(Note: name all A series samples with the same label of “A”, no label for B series.)
2011 Nordic User Training 12
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Inter-Sample Custom Calculation Example I-3
Example 3
Calculate the Average Response Factor for Bracketing Stds
Label SampleName
Std Std1
Sample1
Sample2
Std Std2
Sample1
Sample2
Std Std3
…
Formulae: Resp_Factor = Area/Amount
1. (Std..(Resp_Factor)+ Resp_Factor)/2+NEQI(Label, “Std”)*-1*50000
2. (SAME..(Resp_Factor)+ Resp_Factor)/2+NEQI(Label, “Std”)*-1*50000
©2011 Waters Corporation 24
Inter-Sample Summary Custom Calculation Syntax
Syntax:
Label.Injection.Channel.Function(Field)
Example syntaxes:
A…AVE(CCompRef1[Area])
Std.%..MIN(Retention Time)
?1…SUM(Amount)
Note: summary functions include SUM, AVE, MIN, MAX, %RSD.
2011 Nordic User Training 13
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Inter-Sample Summary Custom Calculation Rules of Syntax
Rules of Syntax
1. When processing a sample set, “Summarize Custom Fields” must be chosen in the sample set.
2. When processing individual samples, “Summarize Custom Fields” is not required. However, a rolling summary rather than an overall summary is calculated.
3. Can target results that are processed after the current result, but within the result set.
4. More than one results can be targeted.
5. A result that is outside of the result set (and has been previously processed) can be referenced only if the Label portion of the syntax is included and the Search Order is set to Result Set First or Outside First. If no label is specified, or if Result Set Only or Outside Only is used, the software will not look outside of the result set.
©2011 Waters Corporation 26
Inter-Sample Summary Custom Calculation Rules of Syntax
Rules of Syntax Cont’d
6. When processing individual results, the Label portion of the syntax must be used and the Search Order must be set to either Result Set First or Outside First.
7. When processing individual results, results that are processed after the current result are not considered as a targeted result.
8. If a label but no injection is specified, the software uses the most recent unique matching results as the targeted results, excluding the current result.
2011 Nordic User Training 14
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Inter-Sample Summary Custom Calculation Rules of Syntax
Rules of Syntax Cont’d
Custom Field Formula
CF_Ave1: … AVE(Amount)
CF_Ave2: A…AVE(Amount)
CF_Ave3: .%..AVE(Amount)
CF_Ave4: A.%..AVE(Amount)
Vial
Inj
Sample
Name
Amount
CF_Ave1
(No Labels)
CF_Ave2
(W/ Labels)
CF_Ave3
(No Labels
Wild Card)
CF_Ave4
(W/ Labels
Wild Card)
1 1 Spl 1 x1 x1 (x1+x2)/2 (x1+…+x6)/6
1 2 Spl 1 x2 x2 x1 (x1+x2)/2 (x1+…+x6)/6
2 1 Spl 2 x3 x3 (x1 + x2)/2 (x3+x4)/2 (x1+…+x6)/6
2 2 Spl 2 x4 x4 (x2 + x3)/2 (x3+x4)/2 (x1+…+x6)/6
3 1 Spl 3 x5 x5 (x3+ x4)/2 (x5+x6)/2 (x1+…+x6)/6
3 2 Spl 3 x6 x6 (x4 + x5)/2 (x5+x6)/2 (x1+…+x6)/6
©2011 Waters Corporation 28
Inter-Sample Summary Custom Calculation Example II-1
Example 1(.1.(Amount)+.2.(Amount))/2 .%..AVE(Amount)
Vial
Inj
Sample
Name
Amount
CF7
(No Labels, All or Nothing enabled)
CF_Ave3
(No Labels,
Wild Card)
1 1 Spl 1 x1 (x1 + x2)/2
1 2 Spl 1 x2 (x1 + x2)/2 (x1 + x2)/2
2 1 Spl 2 x3 (x3 + x4)/2
2 2 Spl 2 x4 (x3 + x4)/2 (x3 + x4)/2
3 1 Spl 3 x5 (x5 + x6)/2
3 2 Spl 3 x6 (x5 + x6)/2 (x5 + x6)/2
For CF_Ave3 to display results only at the 2nd injection line, use formula
.%..AVE(Amount) + EQ(Injection,1)*-1*50000
NOTE: Can also use SAME function to achieve the goal by labeling each sample differently:
SAME.%..AVE(Amount)
2011 Nordic User Training 15
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Inter-Sample Summary Custom Calculation Example II-2
Example 2
Calculate the Mean of Retention Time of all Standards and
Samples, and then ratio the Two.
Procedure:
Use S% to identify Stds., U% to identify Samples
Mean of Std: S%.%..AVE(Retention Time)
Mean of Samples formula: U%.%..AVE(Retention Time)
S%.%..AVE(Retention Time)/ U%.%..AVE(Retention)
Time)
©2011 Waters Corporation 30
Other Custom Fields and Functions Component Type
Some Notes for Component Type CF
Take advantage of CCalRef1, CCompRef1, CCompRef2, CCompRef3
CConst can be used to assign values for each component in the
processing method
Component type CF can carry out the same function as CConst, for
situations where the values change from run to run.
Try to picture the Component Type custom fields as adjusting the X
(Amount or Concentration) & Y (Response) values in the calibration
curve.
Can be Keyboard entry or Calculated.
2011 Nordic User Training 16
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Other Custom Fields and Functions Boolean and Enum Types
Notes for Boolean and Enum Types
Sample, Sample Set Type
Generates a pull-down list in Run Samples
Peak and Result Type
Syntax for Boolean: Function(Field, Value)
Syntax for Enum: ENUM(Boolean Function(Field, #), Boolean
Function(Field, #), etc.)
Boolean functions: LT, LTE, GT, GTE, EQ, NEQ, RANGE
©2011 Waters Corporation 32
Other Custom Fields and Functions “Use As” Criteria
“Use As” Calculation Criteria
For Boolean and Enumerated custom fields, to be used for subsequent
CF calculation. The data in the Translation Column of the Translation Definition Table can be:
— Text: text strings. (can then be used with the String Comparison
Functionality)
— Value: numbers (real or integer)
— Position: data in the Translation Column is to be reported for the
current CF, but for subsequent CF calculation, the result in the
Value Column will be used as numeric values
Example:
CF1: GTE(% Area, 25) ---- 1 “Pass”, 0 “Fail”
Note: Use as Text must be selected for CF1
CF2: % Area*EQ(CF1, “Fail”) --- % Area<25 % Area, otherwise 0
2011 Nordic User Training 17
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Other Custom Fields and Functions String Comparison
String Comparison Functionality
This function allows the comparison of text strings and Boolean or enumerated results sing the following functions: EQ, EQI, NEQ, NEQI
Syntax:
Function(Field or Value, Field or Value)
Example:
Area*EQI(Label, “Std”) + NEQI(Label, “Std”)*-1*50000
©2011 Waters Corporation 34
Other Custom Fields and Functions Example III-1
Example 1
Using Enum Type to Assign Purity to Components.
(Acetone: 90%, Acetophenone: 95%, Propriophenone: 97%)
Procedure:
Create an Enum CF with the following formula:
ENUM(EQI(Name, “Acetone”), EQI(Name, “Acetophenone”),EQI(Name, “Propriophenone”))
Assign the values in the translation table.
Note: “Name” and “Component” both can be used to identify peaks.
2011 Nordic User Training 18
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Other Custom Fields and Functions Replace
The Replace Function
To convert a null value into zero. (Blank 0)
Syntax: REPLACE(Field,0)
Example: REPLACE(Area, 0)
©2011 Waters Corporation 36
Other Custom Fields and Functions Rounding
The Round Function
Syntax:
Round(Field/Number, x)
(where x is the desired position of rounding, an integer, can
be 0, positive or negative)
Example:
Round(2*Height/Amount, 2)
2011 Nordic User Training 19
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Other Custom Fields and Functions Truncation
Truncation Using The Round Function
Formula: Round (number + 10x/2, x) - 10x
(x: the desired position of truncation)
Example: Round(number +0.5)-1
Original Number Number +
0.5
After Rounding Minus 1(Final Result)
50.3 50.8 51 50
50.5 51.0 51 50
50.9 51.4 51 50
Further examples:
Desired position of Truncation Formula
3 Round(number + 500, 3) - 1000
-2 Round(number + 0.005, -2) - 0.01
©2011 Waters Corporation 38
Other Custom Fields and Functions Y Value Modifier
Y Value Modifier
This function allows you to capture the Y value of a data point
at a given time.
Syntax:
Yvalue[Peak Field] or Yvalue[time]
Note: The peak field would have to be a time field such as retention time.
2011 Nordic User Training 20
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Examples
Example
Calculate Percent Impurity but Exclude System Peaks
Scenario 1: If system peaks are known (e.g. X, Y)Percent Impurity = Area of a non-system peak/total area of non-system peaks
Solution: 1. List only the system peaks in the Component tab of the processing
method, then create a Timed Group “Non_System” that includes all impurities and the system peaks and check “Exclude Known” box in the Timed Groups tab.
2. Formula:
Area/Non_System[Area] + EQI(Name, “X”)*-1*50000 +EQI(Name, “Y”)*-1*50000
©2011 Waters Corporation 40
Examples and ExercisesExample IV-1
Solution: Exclude known peaks in the processing method
2011 Nordic User Training 21
©2009 Waters Corporation | COMPANY CONFIDENTIAL©2011 Waters Corporation
Examples
©2011 Waters Corporation 42
Examples
Example 1
Scenario: Product and impurities are known (a, b, c, d, e),
unknowns are excluded from the calculation.
Solution:
In the processing method, create a Named Group by including all
knowns and call it “Product_and_Impurities”
Use Formula:
Area/Product_and_Impurities[Area] + EQ(( EQI(Name, “a”) +
EQI(Name, “b”) + EQI(Name, “c”) + EQI(Name, “d”) +
EQI(Name, “e”)),0)*-1*50000
Note: The “Percent Unknowns” is a default field in the custom field list. It gives the sum
of all unknowns in %Area.
2011 Nordic User Training 22
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Examples
Example 2
Calculate the %RSD of a Series of Injections.
Formula:
Same sample, multiple injection
.%..%RSD(Area)
Different samples, multiple injections
A?.%..%RSD(Area)
©2011 Waters Corporation 44
Examples
Example 3: Calculation Between Related SamplesSample layout
U1
U2U3U4U5U6…
To Calculate Area ratio of U1/U4, U2/U5, U3/U6, etc.
Solution 1: Create a CF for each pair,
Or
Solution 2: Label each pairs the same and use formula:
SAME..(Area)/Area
2011 Nordic User Training 23
©2011 Waters Corporation 45
Examples
Example 4: Use of Wildcard and the | (or) Operator
Scenario:
A series of samples labeled as A1, A2, … An, B1, B2, … Bn, C1,
C2, … Cn (n<10).
Calculate the average area of Uracil peak for samples labeled with
an A, calculate the average area of Ethyl Paraben peak for samples
labeled with a B, calculate the average area of Propyl Paraben
peak for samples labeled with a C, and return a result only at lines
An, Bn, Cn, etc.
Formula:
EQ(Name, “Uracil”)*A?.%..AVE(Area) + EQ(Name, “Ethyl
Paraben”)*B?.%..AVE(Area) + EQ(Name, “Propyl
Paraben”)*C?.%..AVE(Area) + LT((NEQ(Label, “An”)| NEQ(Label,
“Bn”)| NEQ(Label, “Cn”), 1)*-1*50000
©2011 Waters Corporation 46
Examples
Example 5
Vial Type Injection
1 Standard 1,2
2 Sample 1
Calculate the ratio of each peak area in the sample over the
average area of the duplicate standard injections proceeding the
sample. The standard has only one component, identified as
CCalRef1.
Solution:
- Label the standard as “Std”- Use formula
Area/Std.%..AVE(CCalRef1[Area])
2011 Nordic User Training 24
©2011 Waters Corporation 47
Examples
Example 6
Calculate % error of Response Factor Between Bracketing Standards.
Formula:
RF = .%..AVE(Area/Amount)
Pct_error = 0.5*ABS((SAME..(RF)-RF))/((SAME..(RF)+RF))
Pct_error_Std = Pct_error + NEQI(Label, “Std”)*-1*50000
©2011 Waters Corporation 48
Examples
Example 7
1. Calculate the Sum of %Area of peaks <0.05% for Known
Peaks
2. Calculate the Sum of %Area of peaks <0.05% for Unknown
Peaks
(Known Peaks: Acetone, Acetophenone, Propiophenone)
Solution:
1. SUM(% Area*LT(% Area, 0.05)*(EQI(Name, “Acetone”) +
EQI(Name, “Acetophenone”) + EQI(Name, “Propiophenone”)))
2. SUM(% Area*LT(% Area, 0.05)*NEQI(Name, “Acetone”)*
NEQI(Name, “Acetophenone”)*NEQI(Name, “Propiophenone”))
2011 Nordic User Training 25
©2011 Waters Corporation 49
Summary
Inter-sample Custom Field Definitions
Syntax
Inter-Sample Syntax Rules
Examples
©2011 Waters Corporation 50
Questions?
2011 Nordic User Training 26
©2011 Waters Corporation 51
ExercisesUse Goa_Customfield Project
Custom Fields Workshop
2011 Nordic User Training 1
©2011 Waters Corporation 1
Examples of Custom Calculations
Nisar Ahmed
Waters Education Services
United Kingdom
©2011 Waters Corporation 2
Agenda
Worked Custom Field (custom calculation) Examples
— Amount Corrected for Dry Weight
— % Label Claim
— Purity
— % Related compounds
— % Area Rejection
— Standard Concordance
— (cf) term in Boolean and Enumerators
Custom Fields Workshop
2011 Nordic User Training 2
©2011 Waters Corporation 3
Custom Fields
Amount Corrected
for Dry Weight
©2011 Waters Corporation 4
Amount Corrected for Dry Weight
There are many “correction” calculations
— Area Corrected for Purity
— Amount corrected for Salt to Base Ratio
— Amount corrected for RRF
— And lots more………
— This example looks at
— Amount corrected for Dry Weight
o Calculates amount of main component(s)
• Standard Empower
o Corrects the calculated value with a value called Dry Weight
• Dry Weight is a sample custom field
o The value of interest is no longer the Amount field but the
corrected amount field
Custom Fields Workshop
2011 Nordic User Training 3
©2011 Waters Corporation 5
Calculation in SOP
100
Dry Weight*
1
std refWt *
area Std
area Sample Amount Dry Weight
Dry Weight Weight of sample when dried
©2011 Waters Corporation 6
100
Dry Weight*std refWt *
area Std
area Sample Amount Dry Weight
Breakdown calculation for Empower
Create Dry Weight custom field
This is the Amount calculated by Empower
Use Calibration curve from…Std Area and = Area of Std(s) used in BracketWt ref std = std value entered into component editor
Amount calculated from calibration curve and Sample area
Number coded in to custom calculation
Amount*(Pct_DryWeight/100)
This is how this looks in Empower
Custom Fields Workshop
2011 Nordic User Training 4
©2011 Waters Corporation 7
Custom Fields in Empower
Here are the two custom fields
used
Values are entered in to
SampleSet using this one
Calculation of corrected
amount using the calibration
curve to calculate Amount
then corrected for the Dry
Weight entered in the
SampleSet
©2011 Waters Corporation 8
% Related Compounds
Dry Weight in SampleSet
Custom Fields Workshop
2011 Nordic User Training 5
©2011 Waters Corporation 9
% Related Compounds
©2011 Waters Corporation 10
Custom Fields
Percent Label Claim
Custom Fields Workshop
2011 Nordic User Training 6
©2011 Waters Corporation 11
Label Claim
A custom field which uses amount
— Amount compared to the Label Claim of the Product
o Calculates amount of main component(s)
• Standard Empower
o Corrects the calculated value with a value called Label
Claim
• Label Claim is value for cconst1
• Mapped to Custom Field for review and reporting
o The values of interest are both the Amount field and %
Label Claim field
©2011 Waters Corporation 12
Calculation in SOP
100
Claim Label*
1
std refWt *
area Std
area Sample Claim Label %
Label Claim Expected amount of active in product
Custom Fields Workshop
2011 Nordic User Training 7
©2011 Waters Corporation 13
100*Claim Label/std refWt *area Std
area Sample Claim Label %
Breakdown calculation for Empower
Use cconst1 and mapped to Label Claim custom Field
This is the Amount calculated by Empower
Use Calibration curve from…Std Area and = Area of Std(s) used in BracketWt ref std = std value entered into component editor
Amount calculated from calibration curve and Sample area
Number coded in to custom calculation
(Amount/cconst1/100)
This is how this looks in Empower
©2011 Waters Corporation 14
Custom Fields in Empower
The first custom field is Calculation
of corrected amount using the
calibration curve to calculate Amount
then divided by cconst1 (processing
method) which represents the Label
Claim of the Product.
The second custom field is not
needed for the Calculation, it maps
the cconst1 value to a custom field
so it can be seen in review and used
in reports.
Custom Fields Workshop
2011 Nordic User Training 8
©2011 Waters Corporation 15
% Label Claim
Use of cconst1 in Processing Method
— This can be used for multi component products with altering
the calculation
©2011 Waters Corporation 16
% Label Claim
Viewing Results in Peaks Table (Review)
Custom Fields Workshop
2011 Nordic User Training 9
©2011 Waters Corporation 17
Custom Fields
% Purity Calculations
©2011 Waters Corporation 18
Purity
A custom field which corrects Area before calculating
amount
— This a pre-calibration Correction
o Corrects Area of components
• Custom Field called Corrected_Area
o Corrected_Area used as Y value of Processing Method
• Custom Fields can be used to replaced Area in Y axis
and amount in X axis
o The Amount field now has the Amount corrected for Purity
Custom Fields Workshop
2011 Nordic User Training 10
©2011 Waters Corporation 19
Calculation in SOP
Purity
100*
1
std refWt *
area Std
area Sample Assay
Purity=Purity of reference Standard
©2011 Waters Corporation 20
std refWt *Area Std CorrectedPurity
area Sample Assay
Breakdown calculation for Empower
This is the Amount calculated by Empower
Use Calibration curve from…Std Area and = Area of Std(s) used in BracketWt ref std = std value entered into component editor
Amount calculated from calibration curve and Sample area
Amount
This is how this looks in Empower
Custom Fields Workshop
2011 Nordic User Training 11
©2011 Waters Corporation 21
Breakdown calculation for Empower
Requires 2 Custom Fields
1. The Purity Custom Field
Component Type
2. The corrected area custom field
Calculated Peak Custom Field
Corrected_Area = Area*(100/Purity)
©2011 Waters Corporation 22
Custom Fields in Empower
The first custom field where the user
enters the Purity Value of the
Standard. This is a Component level
custom field
The second custom field is a Peak
type custom Field, it calculates the
Area corrected for the Purity of the
Reference Standard
Custom Fields Workshop
2011 Nordic User Training 12
©2011 Waters Corporation 23
Purity
We modify the Processing Method to use the Corrected Area— In the Components Tab, the Y value is changed to Corrected_Area
o By default this will show Area so this will need to be changed
©2011 Waters Corporation 24
Purity
We enter the Purity value against the Std in the component
editor
Custom Fields Workshop
2011 Nordic User Training 13
©2011 Waters Corporation 25
Purity
The Calibration Curve now has Corrected_Area on the Y axis and Amount on the X Axis— This means that the Amount field show the Amount with the Standards Purity
taken into account
©2011 Waters Corporation 26
Purity
Viewing Results in Peaks Table (Review)
— Amount without Purity Corrected
Custom Fields Workshop
2011 Nordic User Training 14
©2011 Waters Corporation 27
Purity
Viewing Results in Peaks Table (Review)
— Amount with Purity Corrected
©2011 Waters Corporation 28
Custom Fields
% Related Compounds
Custom Fields Workshop
2011 Nordic User Training 15
©2011 Waters Corporation 29
% Related Compounds
Used to calculate the values of named (and unnamed)
peaks, then expressed as % of main component.
— Also call % Impurities
o Calculates amount of main component(s)
o Calculates amount of named peaks
• Either based on a standard of main component or a
standard of the Impurity
o Calculates Amount of un-named peaks (Not available before
Empower 2154*)
• based on a standard of main component
o Expresses the Amounts as a percentage of the main
component
*Work around for customers not on Empower 2154
©2011 Waters Corporation 30
Calculation in SOP
100*RRF
1*
08.0
1*
82.329
36.293*
50
10*
100
content water - std refPurity *
50
std refWt *
area Std
area Sample compound Related %
RRF Relative Response FactorPurity ref std Calculated purity of standardWater content Calculated water content of standard293.36 MW of main component base329.82 MW of main component salt0.08 “Factor”
Custom Fields Workshop
2011 Nordic User Training 16
©2011 Waters Corporation 31
Breakdown calculation for Empower
100*RRF
1*
08.0
1*
82.329
36.293*
50
10*
100
content water - std refPurity *
50
std refWt *
area Std
area Sample compound Related %
Create component custom fields for Purity ref std and Water content
This is the Amount calculated by Empower
Use Calibration curve from…Std Area and = Area of Std(s) used in BracketWt ref std = std value entered into component editor
Amount calculated from calibration curve and Sample area
You out the RRF values into Cconst1 in processing method and use Cconst1 in the calculation
Numbers coded in to custom calculation
Amount/50*((Purity-Moisture)/100)*(10/50)*(293.36/329.82)*(1/.08)*(1/CConst1)*100
This is how this looks in Empower
©2011 Waters Corporation 32
Custom Field in Empower
For this to work for unnamed
peaks as well as named
peaks, you must select all
for Peak Type
Note: This is not available in
Empower 1154
Custom Fields Workshop
2011 Nordic User Training 17
©2011 Waters Corporation 33
% Related Compounds
Viewing Results in Peaks Table (Review)
©2011 Waters Corporation 34
% Related Compounds
Moisture and Purity Custom fields in this calculation
This value relates to the standard or standards, in the
method.
Can use either sample or component custom field
Sample custom field is only used if there is only one
standard component.
If there are multiple standards components in the same vial,
the component custom field must be used.
These custom fields are used instead of the cconst fields in
the processing method.
Custom Fields Workshop
2011 Nordic User Training 18
©2011 Waters Corporation 35
% Related Compounds
Purity custom field as Type - Sample
The same type of
custom field is created
for Moisture
©2011 Waters Corporation 36
% Related Compounds
Purity and Moisture custom fields in a SampleSet
Custom Fields Workshop
2011 Nordic User Training 19
©2011 Waters Corporation 37
% Related Compounds
Calculation of unnamed peaks
Processing Method uses default peaks
— Make the Main component the default peak
— Unnamed peaks now use values of main component
— REMEMBER must have custom calculation peak type = all
©2011 Waters Corporation 38
Custom Fields
% Area Rejection
Custom Fields Workshop
2011 Nordic User Training 20
©2011 Waters Corporation 39
% Area Calculation
% Area is a default calculation in Empower
However, some times you may want to reject peaks based
on size
— i.e. Too small
In Empower this can be done either by report or custom
calculation
— % Area rejection by report simply removes peaks below the
threshold from the table
— Using custom calculations can also recalculate the % Area
allowing for the rejected peaks
©2011 Waters Corporation 40
%Area Reject
Using the Report
Custom Fields Workshop
2011 Nordic User Training 21
©2011 Waters Corporation 41
%Area Reject
Custom Fields
This would be done in stages
— TestSmallPeaks
o Test for % Area Reject and assign a Value of 1 or 0.
— AcceptArea
o Multiply the Area by Value “TestSmallPeaks”
— SumRemainingPeaks
o Total values from “AcceptArea” Peaks
— RemainingAreaPercent
o Based only on “Accepted” Peaks
©2011 Waters Corporation 42
%Area Reject
TestSmallPeaks
— GT(% Area,1)
It tests for %Area less than 1
asigns a Value of 1 or 0, which is
used in next Custom Field.
This is an example of a Boolean
Custom Field
Custom Fields Workshop
2011 Nordic User Training 22
©2011 Waters Corporation 43
%Area Reject
AcceptArea
— Area*TestSmallPeaks
(True statement►1 and False statement►0)
It mutiples the Peaks Area by
the answer from the
TestSmallPeaks (1 or 0)
Custom Field.
All the Peaks that have % Area
less than the Rejection
Parameter are 0, the other are
the real “Area”.
This is an example of a Peak
Custom Field
©2011 Waters Corporation 44
%Area Reject
SumRemainingPeaks
— SUM(AreaAccept)
Sums the Values (Area) in the
AcceptArea custom field. Ie a
Total area count with out the
peaks that have a % Area less
than the Rejection Parameter
This is an example of a Result
Custom Field
Custom Fields Workshop
2011 Nordic User Training 23
©2011 Waters Corporation 45
%Area Reject
RemainingAreaPercent
— AreaAccept/SumRemainingPeaks*100
Calculates the new % Area
after disregarding the small
peaks
This is an example of a Peak
Custom Field
©2011 Waters Corporation 46
%Area Reject
Viewing Results in Peaks Table (Review)
Custom Fields Workshop
2011 Nordic User Training 24
©2011 Waters Corporation 47
%Area Reject
Viewing Results in Peaks Table (Report)
©2011 Waters Corporation 48
Custom Fields
Standard Concordance
Custom Fields Workshop
2011 Nordic User Training 25
©2011 Waters Corporation 49
Standard Concordance
Comparing the difference between two Standards that have
been prepared separately
This would be done in stages
— Concordance
o Uses the other Custom Fields below to do final Calculation
— StdCheckAveStd1
o Averages the Areas of Std1
— StdCheckAveStd2
o Averages the Areas of Std2
— Std1SampleWt
o Uses the weight of Std1
— Std2SampleWt
o Uses the weight of Std2
©2011 Waters Corporation 50
Standard Concordance
Concordance
—
((StdCheckAveStd1/StdCheckAveStd2)*(Std2SampleWt/Std1S
ampleWt))
This is an example of a Peak
Custom Field
Uses 4 other Custom Fields
— StdCheckAveStd1
— StdCheckAveStd2
— Std2SampleWt
— Std1SampleWt
Custom Fields Workshop
2011 Nordic User Training 26
©2011 Waters Corporation 51
Standard Concordance
StdCheckAveStd1
— STD1.%..AVE(Area)
Uses The Label (STD1) from
the Sample Set to Identify the
sample, the “%” is a wild card
to show that you are not
specifying an injection, AVE is
a summary function to
average the value of area for
any sample in this Sample Set
with the Label STD1.
This is an example of a
Summary Field
©2011 Waters Corporation 52
Standard Concordance
All summary functions require a line in the sample set with
the Function “Summerize Custom Fields”
Custom Fields Workshop
2011 Nordic User Training 27
©2011 Waters Corporation 53
Standard Concordance
StdCheckAveStd2
— StdCheck.%..AVE(Area)
Uses The Label (StdCheck)
from the Sample Set to
Identify the sample, the “%” is
a wild card to show that you
are not specifying an injection,
AVE is a summary function to
average the value of area for
any sample in this Sample Set
with the Label StdCheck.
This is an example of a
Summary Custom Field
©2011 Waters Corporation 54
Standard Concordance
Std1SampleWt
— STD1..(Value)
“Value” is the
number entered in
the Component
Editor for the
“standard amount”.
This is an example of a
intersample Custom
Field
Custom Fields Workshop
2011 Nordic User Training 28
©2011 Waters Corporation 55
Standard Concordance
Std2SampleWt
— StdCheck..(Value)
“Value” is the
number entered in
the Component
Editor for the
“standard amount”.
This is an example of a
intersample Custom
Field
©2011 Waters Corporation 56
Standard Concordance
Viewing Results in Peaks Table (Review)
Custom Fields Workshop
2011 Nordic User Training 29
©2011 Waters Corporation 57
Standard Concordance
Viewing Results in Peaks Table (Report)
©2011 Waters Corporation 58
Standard Concordance
Alternative Concordance Calculations
— Not everyone performs theses calculations in the same way,
here are two alternatives:
((StdCheckAveStd2/StdCheckAveStd1)*(Std1SampleWt/Std
2SampleWt))
((StdCheckAveStd1-StdCheckAveStd2)/(StdCheckAveStd1))
Or you can use the Control function and %Deviation
Calculation (Standard Empower, no Custom Fields required)
Custom Fields Workshop
2011 Nordic User Training 30
©2011 Waters Corporation 59
Custom Fields
(fc) in Enumerators/Boolean
©2011 Waters Corporation 60
(fc) in Enumertors/Boolean
Ways of replacing Values with Text for one criteria but
present the actual value for another.
— i.e. LOD
o If signal to noise is less than 10, show “Below LOD”
o If signal to noise is Greater than or equal to 10 show the
signal to noise value
— i.e. Reaction monitoring
o If Amount is too Low, show “Keep Mixing”
o If Amount is too High, show “over cooked”
o If Amount is just right then show the Concentration
Custom Fields Workshop
2011 Nordic User Training 31
©2011 Waters Corporation 61
(fc) in Boolean
LOD
— GTE([sn],10)
“[s/n]” is the default
Empower calculation for signal
to noise as defined in the
Suitability tab of the
processing method.
This will return the phrase
“Below LOD” if s/n is less than
10 and the actual s/n if s/n is
greater than or equal to 10
©2011 Waters Corporation 62
(fc) in Boolean
The “(fc)” term in the Translation Definition and “Field” in
the Use as: drop down box
By putting the field name
you want to display in the
tanslation definition followed
by (fc)
i.e. [s/n] (fc)
For this to work you must
put Field in the “Use As”
drop down box
Custom Fields Workshop
2011 Nordic User Training 32
©2011 Waters Corporation 63
(fc) in Boolean
Viewing Results in Peaks Table (Review)
©2011 Waters Corporation 64
(fc) in Enumerator
LOD
— ENUM(LTE(Amount,1),RANGE(Amount,1,3),GT(Amount,3))
You Must use the ENUM
Operator at the start of
Enumerator custom fields
This uses 3 other Operators,
LTE (less than or Equal to),
Range (between one value
and another), GT (Greater
than)
Custom Fields Workshop
2011 Nordic User Training 33
©2011 Waters Corporation 65
Summary
Custom fields/calculations can enable you to perform your
spreadsheet or SOP calculations in a compliant
environment, and also save you time.
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