Multi Evaluation (ME)

Sirinnapa Saranwong
Bruker Optik GmBH

25.11.2021
Innovation with Integrity
OPUS Multi Evaluation (ME)

• The new Multi Evaluation is becoming

Product Definition a core tool for defining a Product for
• OPUS LAB
• XPM • TANGO
• ME Method • CMET

• The current and future GUI software

packages do not need to have all kind
of configuration and setup functions
which must be developed again and
OPUS CMET again.
LAB TANGO
• Customers can exchange Products
easily.
• Even without having access to method
files a lot of settings can be changed.

-Bruker Confidential- 2
OPUS Multi Evaluation: File Structure

• To work on ME methods require the

storage of all related method files in
the ME_Base path.
• The ME_Base path can be changed in
the user settings.

-Bruker Confidential- 3
 OPUS Multi Evaluation Package

IDENT Model The new Multi Evaluation is a powerful

tool which allows all kind of multi step
evaluations
Product 1 Product 2
• IDENT followed by QUANT or
Conformity Test etc.
IV FFA SMP OH AV
• QUANT after QUANT
• Calculations by user defined formulas
FFA-Low based on QUANT predictions

Interesting features
Conformity Pass • Renaming of IDENT groups or QUANT
components, e.g. to local language
IV FFA SMP • Definition if alarm and warning limits,
target values etc.
NOT Pass
FFA-Low
-Bruker Confidential- 4
OPUS Multi Evaluation: Overview

The Multi Evaluation features allow

• A further detailed check of raw

materials by IDENT followed by
Conformity Test, e.g. in Pharma

• A one button setup of e.g. a TANGO

with IDENT and QUANT cascades

• Decisions and a kind of product

identification based on QUANT results
(e.g. switch by fat content to
dedicated models for expeller and
extracted oil seed samples)

-Bruker Confidential- 5
OPUS Multi Evaluation: 2nd Step
QUANT2 based on first Predictions

Decision for final

model(s) based on
prediction results of
1st QUANT2 level

-Bruker Confidential- 6
OPUS Multi Evaluation: 2nd Step
QUANT2 based on first Predictions

Decision for final

model(s) based on
prediction results of
1st QUANT2 level

Example:
• Skim milk powder
analysis with
specific model if
fat is below 1.5%

Note: the
Calibration Range
is 0.32 to 4.92%

-Bruker Confidential- 7
 OPUS Multi Evaluation: 2nd Step
QUANT2 based on first Predictions

Depending on the result

on Level 1 and if a
Quant2 Method Level 1 (Fat.q2)
second level method is
available for this result a
B A second evaluation is
performed to achieve the
final result.
2% 50%

X Two cases:
• A: first result is final
result, because no
second level method is
defined.
2% 10%
• B: the final result is
derived by a prediction
Quant2 Methods Level 2 (Fat-low.q2)
using the dedicated
model for results
between 2 and 10%
-Bruker Confidential- 8
 OPUS Multi Evaluation: 2nd Step
QUANT2 based on first Predictions

The ranges defined for

switching to a Level 2
Quant2 Method Level 1
methods can‘t overlap.

B C
The calibration ranges of
QUANT2 methods
2% 50% assigned for Level 2
should exceed the defined
ranges

It is ok to have overlap in
the range of calibration
2% 10% 15% 50% samples but the defined
range must not overlap

Quant2 Methods Level 2

-Bruker Confidential- 9
OPUS Multi Evaluation: 2nd Step
QUANT2 based on first Predictions

QUANT cascade setup

can be done in two
ways
• Left: for only one
(or more)
component a second
step is defined
• Right: beside a
global used model
for moisture all
other models are
selected depending
on the fat content
result in the first
quantification step

-Bruker Confidential- 10
OPUS Multi Evaluation
QUANT-QUANT Cascade

-Bruker Confidential- 11
OPUS Multi Evaluation
Min / Max Value

• Min / Max Value: to avoid customer

confusion due to physically impossible
results (e.g. negative concentrations)

-Bruker Confidential- 12
OPUS Multi Evaluation
Bias Correction

• Result value = Result value + Bias

-Bruker Confidential- 13
OPUS Multi Evaluation
Input Variables used in Formula

• A Calculated Component can be defined by

other QUANT components and/or by using
Input Variables
• Use calculator to define the formula

-Bruker Confidential- 14
OPUS Multi Evaluation
Order of QUANT2 File Selection

• Alphabetical selection
• Order in ME display is
always alphabetical,
independent of the order
of selection

-Bruker Confidential- 15
 New feature in OPUS 8.5
“Extended Range”

Multivariate calibration model Distribution of Prediction Results

• extrapolation NOT allowed

PLS Partial
Least
Squares

0 0.05 0.1 0.15 0.2 0.25 0.3 0.35 0.4 0.45

Concentration / %

-Bruker Confidential- 16
Motivation:
Calibration Range vs. Prediction

Calibration range:
0.9 - 10.8

Outside in older version

-Bruker Confidential- 17
Motivation:
Calibration Range vs. Prediction

Extended range =
Highest + (2) x RMSEP (0.9 + (2x0.4)

Calibration range:
0.9 - 10.8

RMSEP: 0.4

Prediction range:
0.1 – 11.6

… depends on the
calibration error
(RMSEx)

Plot:
2x SD = 2x RMSEP)
Extended range =
Lowest – (2) x RMSEP (0.9 – (2x0.4)
-Bruker Confidential- 18
 Why Extended Concentration Ranges?

• Useful concept due to the statistical

distribution of predictions
• From experience, slight extrapolation
doesn’t affect accuracy for most calibration
models
• Extended ranges
- Avoid range outliers
- Enable next step evaluation in ME for
results slightly out of range
NOT Outside in OPUS 8.5

-Bruker Confidential- 19
 The NEW ME-Setup:
Range Extension in the 1st Step

RMSEP / RMSECV The calibration range is

is stored in the extended by
q2-file (from 8.2!)
“Range Factor” * “RMSEx”

11.47 12.47 84.31 85.31

-Bruker Confidential- 20
 The NEW ME-Setup:
Range Extension in the 1st Step

RMSEP / RMSECV The calibration range is

is stored in the extended by
q2-file
“Range Factor” * “RMSEx”

The Range Factor can

be adopted from 0 to 5

9.48 12.47 84.31 87.3

-Bruker Confidential- 21
 Range Extension in the 2nd Step

11.47 12.47 84.31 85.31

1st
Step

Selection
Extended Selection Range
Criterion

2nd
Step
11.79 31.38
12.47 30.7

-Bruker Confidential- 22
 Range Extension in the 2nd Step

The selection
range refers to Same principle as the
the Calibration 1st step.
Range of the next
step.

Extended Selection Range

-Bruker Confidential- 23
 Range Extension in the 2nd Step:
Two Sub-Methods with Separated Regions

11.47 12.47 84.31 85.31

1st
Step

Selection Extended
Criterion selection
ranges

2nd
Step

-Bruker Confidential- 24
 Range Extension in the 2nd Step:
Two Sub-Methods with Overlapping
Regions

11.47 12.47 84.31 85.31

1st
Step
30.45
Selection
Extended selection
Criterion
ranges with
automated cut based
on the next step
2nd 31.38 range selection
Step 11.79
12.47

29.59
58.78

-Bruker Confidential- 25
Range Extension in the 2nd Step
Two Sub-Methods with Overlapping Regions

A gap in the selection range is filled

automatically (Extended Selection Range)
Based on the ratio of range factors.

Extended Selection Range: Applied

range with automated cut between
the two submethods

-Bruker Confidential- 26
Points to consider…

• Use with caution for non-robust models, e.g.

 low sample number
 sensitive or complex applications
(low concentration analysis, etc.)
• Scale of extension depends on calibration
error (i.e. the RMSEx stored in the q2-file,
since OPUS 8.2)
• The range factor (0-5) must be chosen based
on experience with the model.

-Bruker Confidential- 27
 Innovation with Integrity

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Corporation. All rights
All rights reserved. reserved.-Bruker Confidential-
www.bruker.com