IEC TR 62829-1:2019

Chemometrics for process analytical technologies - Part 1: General provisions, and methods for univariate statistics and chemometric processing of data

IEC TR 62829-1:2019, which is a Technical Report, covers
• a study into the pre-requisites of chemometric (exploratory) data analysis,
• an overview of common data analysis procedures for univariate, bivariate and multivariate data analysis,
• explanations of the basic principles and major application areas of the different methods),
• some recommendations on the selection of an appropriate data analysis strategy.
These recommendations not covered earlier by other guidance documents on the topic are complemented by some advice on the validation of commercial (at the site of installation) and tailored software for process analytical purposes. Recommendations are given on available reference data sets (Annex B) for benchmarking of software implementing the data analysis methods covered (if available).

General Information

• Status: Published
• Publication Date: 21-Nov-2019
• ICS: 01 - GENERALITIES. TERMINOLOGY. STANDARDIZATION. DOCUMENTATION
• ICS: 25.040.40 - Industrial process measurement and control
• Technical Committee: SC 65B - Measurement and control devices
• Drafting Committee: PT 62829 - TC 65/SC 65B/PT 62829
• Current Stage: PPUB - Publication issued
• Start Date: 27-Nov-2019
• Completion Date: 22-Nov-2019

Standards Content (Sample)

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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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
...