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IEC TR 62829-1
Edition 1.0 2019-11
TECHNICAL
REPORT
colour
inside
Chemometrics for process analytical technologies –
Part 1: General provisions, and methods for univariate statistics and
chemometric processing of data
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IEC TR 62829-1
Edition 1.0 2019-11
TECHNICAL
REPORT
colour
inside
Chemometrics for process analytical technologies –
Part 1: General provisions, and methods for univariate statistics and
chemometric processing of data
INTERNATIONAL
ELECTROTECHNICAL
COMMISSION
ICS 25.040.40 ISBN 978-2-8322-7584-9
– 2 – IEC TR 62829-1:2019 IEC 2019
CONTENTS
CONTENTS . 2
FOREWORD . 4
INTRODUCTION . 6
1 Scope . 8
2 Normative references . 8
3 Terms and definitions . 8
4 Fields of application. 8
4.1 Process control and process analytical technologies (PAT) . 8
4.2 Physical and chemical properties . 9
4.3 PAT fields of application . 10
4.3.1 Definition of chemometrics. 10
4.3.2 Overview on PAT fields of applications . 10
4.3.3 Chemometrics for sensors . 10
4.3.4 Chemometrics for production units . 11
4.3.5 Chemometrics along a production chain . 11
5 Pre-requisites of chemometric data analysis . 12
5.1 Data has to be adequate and reliable . 12
5.2 Data representativeness . 12
5.3 Data acquisition . 13
5.4 Data management . 13
5.5 Databases versus spreadsheets . 13
5.6 Data quality . 14
5.7 Data validation . 14
5.8 Data corruption . 14
5.9 Data security and fraudulent data detection . 14
5.10 Data management for data mining . 15
6 Pre-requisites of chemometric data analysis . 15
6.1 Technical requirements of chemometric data analysis . 15
6.2 Data dimensionality . 15
6.3 Method classification . 16
6.4 Data pre-processing . 17
6.4.1 Filtering . 17
6.4.2 Smoothing . 17
6.4.3 Data reduction . 17
7 Methods of chemometric data analysis . 20
7.1 Univariate analysis . 20
7.1.1 Descriptive statistics . 20
7.1.2 Hypothesis testing . 21
7.1.3 Analysis of variance (ANOVA) . 23
7.1.4 General linear models . 25
7.2 Bivariate analysis . 25
7.2.1 Regression analysis. 25
7.2.2 Time series analysis . 28
Annex A (informative) Advice on software validation for process analytical applications . 31
A.1 General . 31
A.2 Basic recommendations . 31
A.3 Software validation . 33
Annex B (informative) Reference data sets available for software benchmarking . 35
Bibliography . 36
Figure 1 – Different levels of chemometric applications: (a) within an (intelligent or
smart) sensor, (b) within a production unit, e.g., process control system, process
control environment, or laboratory information management system (LIMS), (c) along a
production chain, e.g., ERP system, data mining, etc. . 10
Figure 2 – influence of pre-processing techniques for classification of the geographical
origin of wine . 19
Figure A.1 – Different paths for the introduction of new software in a laboratory . 33
Table 1 – Data analysis techniques and data formats . 17
Table A.1 – Categories of software . 32
Table A.2 – Software validation levels . 32
– 4 – IEC TR 62829-1:2019 IEC 2019
INTERNATIONAL ELECTROTECHNICAL COMMISSION
____________
CHEMOMETRICS FOR PROCESS ANALYTICAL TECHNOLOGIES –
Part 1: General provisions, and methods for univariate statistics
and chemometric processing of data
FOREWORD
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data of a different kind from that which is normally published as an International Standard, for
example "state of the art".
IEC TR 62869-1, which is a Technical Report, has been prepared by subcommittee 65B:
Measurement and control devices, of IEC technical committee 65: Industrial-process
measurement, control and automation.
The text of this Technical Report is based on the following documents:
Enquiry draft Report on voting
65B/1062/DTR 65B/1095B/RVDTR
Full information on the voting for the approval of this Technical Report can be found in the
report on voting
...