TI01802C/66/EN/01.24
70219498

ProductsSolutions

ServicesTechnical Information
Raman data library
Spectra storage, organization, analysis, andmulti-analyzer data collection from lab to cGxP

Application
Endress+Hauser’s Raman data library is software designed to organize, read, analyze, andreport on Raman Rxn spectral data. Raman data library complements the Endress+Hauser
embedded Raman RunTime by providing spectra storage, organization, analysis, and multianalyzer data collection from lab to cGxP.
Raman data library was created for users who need to visualize Raman spectra, associate itwith reference data, and create univariate peak models. Users can also export prepared data
for external multivariate modeling. In addition, Raman data library was created for users whoneed to collect and store Raman spectra according to FDA 21 CFR part 11 requirements fortraceability during creation and execution of Raman-based analytical models.
Your benefits•••

Data organization features: Matches spectra to reference values, data preparation priorto chemometric modeling, searchable data storage, data integrity
Data analysis features: Spectra visualization and simple analysis such as peak trending
and modelingcGxP option: Meets industry standards for spectral data traceability, storage, andarchivalRaman data library

2Endress+Hauser

Raman data library

Table of Contents
Application................................................. 4

Specifications............................................. 8

Graphic visualization of Raman data library’s suggested
workflow........................................................................ 4

Communication ......................................................................8

Use cases ................................................................................ 4Versions ..................................................... 5
Raman data library—core ........................................................ 5Raman data library—cGxP version .......................................... 6System requirements................................. 7Raman data library—core ........................................................ 7Raman data library—cGxP version .......................................... 7Endress+Hauser

Database .................................................................................8Installation ................................................ 8Installation..............................................................................8Supplementary documentation ................ 8Quick start ..............................................................................8Operating instructions............................................................8

Registered trademarks .............................. 83

Raman data library

Application
Graphic visualization ofRaman data library’s
suggested workflow
Raman data library suggested workflow

Create project

Add spectral sources

Apply pretreatments

Create dataset

Define peaks and regions

Define views and dashboard

Create templates

Use cases
This software is designed to fit the needs of use cases common to multiple industries:
•••
•
••

Real-time data import from Raman RunTime
Project-oriented data organization
Data matching for modeling prep
Visualize spectral changes
Peak and region analysis and univariate modeling
Export to chemometric programs

cGxP use: Collect, view, store, retrieve, and archive data per FDA 21 CFR Part 11
requirements:•••

4

User action traceability and data integrity
View and store data from multiple analyzers and probes
Data search, retrieval, and (basic) reports for audit support

Endress+Hauser

Raman data library

Versions
Raman data library—core version
Raman Rxn analyzer control
••
•••
•

The Rxn Control area of Raman data library resembles the user interface for Raman
RunTime.
The Rxn control area interface is responsive to analyzer configuration, differing
presentation of single channel, multi-channel, and Hybrid analyzers.
Multiple analyzers can be connected, monitored, and controlled from one central place.
Raman data library provides an interface for Raman Runtime, in which Raman Rxnanalyzers can be calibrated and verified.
Analyzer calibration reports can be accessed, and model files can be sent to analyzer.
The Rxn Control feature facilitates initiation and control of Raman data collection.

Data collection•••Without any user input, Raman data library can display spectra and model results from
Raman RunTime and all its supported predictors.
Raman data library connects to Raman RunTime via OPC UA.
Raman data library provides encrypted and searchable data storage and archival.

Data fields••••

Data fields are qualitative and quantitative info tagged to a spectrum.
For quantitative analysis, the user can specify precision, units, primary method details,etc.
Aliases can be added to reduce user error for imports, for example, Glucose = glucose.
Data Field names follow models all the way.

Pretreatments••

Baseline correction methods, normalization, and other spectral pretreatments can beapplied.
The user defines the sequence of pretreatments.

Peaks, regions, and peak models•••

Peaks can be trended by height, area, or center.
Peaks can be assigned to Data Fields and modeled.
Regions can be selected for principal component analysis (PCA) or multivariate curve
resolution (MCR) analysis, providing insight into outliers or spectra trends without
focusing on specific peaks. This is a “no model” approach to analyzing spectra.

Views•••

Views define the most relevant plots for each user or use case.
There are many options for plots, even for simple datasets.
Trend plot options include model predictions from RunTime, Raman data library peakmodel predictions, measured reference data, and more, for all data fields and peakselections.

Dashboards•••

A dashboard is a collection of plots/views.
Users can create preferred dashboard tabs that display 1 to 4-plot quadrants.
The Dashboard is intended to be the main view for routine analysis at-a-glance.

Templates••

Templates remember all pretreatments, analysis, and view settings and can be applied
to new datasets.
If pretreatments, peak analysis, and views are saved to a template, a user can gostraight from dataset creation (new Raman RunTime batch or SPC import) to the
Dashboard to view results.

Dataset analysis••
Endress+Hauser

Users can import spectra and reference data and can analyze the created datasets
through a tabbed workflow.
Analysis can be done in real-time, or data can be exported for post-treatment analysis.
5Raman data library•••••Datasets can be combined for analysis or modeling within Raman data library, or forexport to external multivariate data analysis (MVDA) software.
Generic exports (.csv and .spc), GRAMS IQ™ (.cfl), and SIMCA® (.usp) are supported.
All spectra can be exported without pretreatments (default) or with pretreatments.
Time-based trends are not applicable for all datasets.
Outliers can be selected from the box and trend plots.

Multivariate curve resolution (MCR)••

MCR covers a wide span of algorithms designed for mixture analysis by expressing theoriginal data as an estimate of pure component information.
Calculated pure component spectra and trends can be displayed within Raman datalibrary.

Principal component analysis (PCA)•••

PCA is used to reduce the number of variables of a large data set, while preserving as
much information as possible.
In Raman data library, PCA’s primary function is for the user to observe trends indatasets that may not be obvious from viewing the spectra plots or individual peaktrends. It can also be used to identify and exclude outliers.
PCA models cannot be saved to a Raman data library model (for implementation inRaman RunTime), but PCA analysis is saved as part of a dataset template.

Raman data library—cGxP version
Raman data library can be FDA 21 CFR Part 11 compliant when installed with the cGxP
Setup installer and qualified via IQ/OQ (executed by Endress+Hauser) and PQ (executed bycustomer). When installed in cGxP mode, the program facilitates collection, storage, andorganization of Raman spectra so that spectra may:••

Act as calibration set data for quantitative Raman model development as part of avalidated analytical solution, orAct as data input into validated models used for predictions of process or sample
properties.

Raman data library allows for storing spectral data in a secure database, performing
calculations on the spectral data, and displaying spectral data and its associated metadata.
••

All features available in the regular version are available in the cGxP one.
For the cGxP version, all actions are traceable so sign in, sign out, and user
management is required.

To change from Raman data library core to the cGxP version, the program must be
reinstalled.
Role-based user access
Raman data library cGxP features native user management. An administrator with theUsers Manager role can create and manage users, including assigning user roles. User
credential authentication can be tied into Microsoft Active Directory.
A user can be given multiple roles, and the user-role functionality offers flexibility toimplement site-based user groups.

6RoleActions Allowed

Data Remover

Remove datasets, spectra, data fields, and projects

Data Operator••••

Import, export, and edit data
Search for spectra
Apply and export models
Add comments

Data Approver

Approve datasets

System Settings Manager

Modify system settings

Spectral Sources Manager• Add and edit spectral sources• Restart and shut down an analyzer
Endress+Hauser

Raman data library

RoleActions AllowedProjects Manager

Add and edit projects

Users Manager

Add, edit, and disable users

Analyzer Calibrator

Calibrate a Raman Rxn analyzer

Analyzer Verifier

Verify a Raman Rxn analyzer

Analyzer Operator

Start, stop, and pause dataset acquisitions

Analyzer Collection
Settings Manager

Change dataset acquisition settings

Analyzer Settings
Manager• Add and change model files• Change intensity calibration files• Change verification standards

System requirements
Raman data library is a 64-bit Microsoft Windows program that runs on Microsoft
Windows™ 10 Professional.
Raman data library—core
Operating system
Microsoft Windows 10 (Professional 64-bit)
Hardware•••••Processor type: Intel Core i5 or equivalent processor
Main memory (RAM): 16 GB
Hard disk capacity: 10 GB or higher, depending on database size
Screen size (desktops): 24" or more with a resolution of 1920 x 1080 or greater, andappropriate display scaling settings
Screen size (laptops): 13" or more with a resolution of 1920 x 1080 or greater, andappropriate display scaling settings

Microsoft .NET Framework version 4.7.2 is also required.
Raman data library—cGxP version
Operating system
Microsoft Windows 10 (Professional 64-bit)
Hardware•••••Processor type: Intel Core i5 or equivalent processor
Main memory (RAM): 16 GB
Hard disk capacity: 10 GB or higher, depending on database size
Screen size (desktops): 24" or more with a resolution of 1920 x 1080 or greater, andappropriate display scaling settings
Screen size (laptops): 13" or more with a resolution of 1920 x 1080 or greater, andappropriate display scaling settings

Microsoft .NET Framework version 4.7.2 is also required.

Endress+Hauser

7

Raman data librarySpecifications
Communication
Communication to Raman RunTime is through OPC UA. HTTPS protocol is also used totransfer certain files between Raman RunTime and Raman data library, such as model files.
Database
Raman data library uses a secure embedded database. The database SQLite, provided by athird party, provides a full-featured relational database management system (RDBMS).

Installation
Installation
Administrator privileges are needed for installation and configuration of Raman datalibrary.

Supplementary documentation
Quick start
KA01717C Raman data library Brief Operating Instructions
Operating instructions
BA02367C Raman data library User Operating Instructions
BA02349C Raman data library Administrator Operating Instructions

Registered trademarks•••

8

Microsoft™ is either a registered trademark or a trademark of the Microsoft
Corporation in the United States, other countries, or both.
Windows™ is either a registered trademark or a trademark of the Microsoft
Corporation in the United States, other countries, or both.
All other trademarks listed in this document are the property of their respectiveowners.

Endress+HauserRaman data library

www.addresses.endress.com