DataApex founder and general manager Jan Hrubý explains how a combination of serendipity and a spike of post-communist innovation led to the birth of company that spent 30 years perfecting data acquisition, processing, and instrument control software to give us <a href="https://www.dataapex.com/product/clarity-std">Clarity</a>.
<h5>Tell us about the genesis of DataApex…</h5>
I was born and raised in communist Czechoslovakia, which was occupied by the Soviet army until I turned four. My great love and hobby since childhood was electronics and later computers, which I eventually studied at university in the 1980s – though I never actually saw a computer with my own eyes the whole time! Immediately after the fall of communism in 1989, my friends and I started thinking about starting a business.
But I suppose it was my then mother-inlaw who was really responsible for founding DataApex. She was an excellent scientist, but her instrumentation was limited. In the early 1990s, she asked me if I could build a better integrator for her – in other words, a tool for measuring and evaluating chromatograms.
Sometimes things come together at the right time in the right place. My best friend – an excellent programmer – was studying for his PhD at the University of Science and Technology, Czech Republic, and his friend was writing his thesis on modern integration algorithms at the same time. So, a decision was made, and six months later we handed over to my mother-in-law the first working version of the PC software, including our own A/D converter.
<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Data_Apex_Zakladatel_a_generalni_reditel_Data_Apex_Jan_Hruby_24c940f666/DataApex-Zakladatel-a-generalni-reditel-DataApex-Jan-Hruby.jpg" alt="DataApex:Founder and CEO of DataApex Jan Hrubý"/>
<h5>What challenges did you face starting a software company from scratch in those times?</h5>
There were many challenges; where should I start? First, a computer in the early 1990s cost about 10–20 monthly salaries; we couldn’t afford to buy one, so we took turns using one at the university. Second, A/D converter parts were also pricey (for us), so we had to visit the electronic bazaars in Munich to drive down the cost. Third, because private business was forbidden in Czechoslovakia for 40 years until 1989, we didn’t have many mentors to learn from. The list is long but, fortunately, we were young and full of optimism about the freedom we had gained, so we embraced all the challenges!
<h5>Tell us about your chromatography software, Clarity, and the company culture…</h5>
I can say with some satisfaction that Clarity is a mature product after thirty years of development. The current generation – our third iteration – speaks six languages, runs over 1,000 chromatography instruments across almost every manufacturer around the world, and is sold in more than 100 countries.
Though we are a single product company, we have several variants of Clarity that cover the needs of diverse customers; we have simple and affordable software for legacy chromatographs (it is often impossible to find original software), an educational version for universities, and more sophisticated solutions for tightly regulated markets and GC/LC-MS instruments, for instance. But all variants share one thing in common: they are reliable and easy to use.
And because we’re a single product company, all staff are united by a singular focus, which results in a family-like atmosphere and a level of dedication that is otherwise hard to cultivate. As a result, our customers are often surprised by how quickly our support team reacts – sometimes they ask if our support colleagues get any sleep. (Yes, they do!).
Finally, our chromatography instrument manufacturer partners know and trust that we are – and want to continue to be – an independent and vendor-neutral company.
<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Data_Apex_Founder_and_CEO_of_Data_Apex_Jan_Hruby_and_his_great_hobby_yachting_39f5593220/DataApex-Founder-and-CEO-of-DataApex-Jan-Hruby-and-his-great-hobby-yachting.jpg" alt="DataApex: Founder and CEO of DataApex Jan Hrubý and his great hobby yachting"/>
<h5>Where can people find out more?</h5>
Our company policy is very open and virtually all information is available on <a href="https://www.dataapex.com/">our website dataapex.com</a>. We post all news on social media, especially <a href="https://www.linkedin.com/company/dataapex/?trk=public_profile_topcard_current_company">on LinkedIn</a>, and there are dozens of short tutorial videos and brief video tips and tricks available <a href="https://www.youtube.com/user/dataapex">on YouTube</a>, for example. We have an extensive network of trained distributors all over the world. We also offer <a href="https://www.dataapex.com/download?product_filter=2">demos or free trial versions</a>.
<h5>What are your hopes for the field – and for DataApex?</h5>
I long for a unified communication interface for all analytical instruments that is independent of manufacturers and available to all – as well as a uniform analytical data format for easy exchange and sharing among software platforms. Everyone in the industry is calling for both – but, for many reasons (some obvious and some unclear), neither are forthcoming.
Finally (and mainly), I dream of delivering Clarity to a lab on Mars!

Supporting Chromatography Everywhere – Even Mars

The upgrade to the Clarity version 9.0 version is paid, a new user code is needed for this version. Customers who purchased their Clarity software after July 25th, 2022 are eligible for a free-of-charge upgrade under the condition they have <a href="https://www.dataapex.com/swregistration?set_sn=1">registered their software</a>. Please refer to the <a href="https://www.dataapex.com/product/upgrade">upgrade details</a>.
<blockquote>
💡 <a href="https://www.dataapex.com/product/clarity-demo">Download our free Clarity Demo version</a>
</blockquote>
<blockquote>
💡 A detailed list of changes is available in <a href="https://www.dataapex.com/version_history?version=9.0">whatsnew</a>.
</blockquote>
<h3>What is new in Clarity 9.0?</h3>
<ul>
<li>Improvements of the Integration Algorithm – new algorithm Wave based on previous Experimental</li>
<li>Batch dialog redesign, improved handling of calibration during reprocessing</li>
<li>Improvements in Audit Trail</li>
<li>Clarity design adjusted to the Windows 11 environment</li>
<li>A new option Move down after Enter in Sequence Table to support barcode readers</li>
<li>Updated SW upgrade policy including paid upgrades of major versions</li>
<li>New and updated control modules</li>
</ul>
<h3>Batch Dialog</h3>
<ul>
<li>Options regrouped to reflect the real workflow</li>
<li>Calibration cloning from Batch issue fixed</li>
</ul>
<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Data_Apex_Batch_Dialog_in_new_in_Clarity_9_0_cf2d812841/DataApex-Batch-Dialog-in-new-in-Clarity-9.0.jpg" alt="DataApex: Batch Dialog in new in Clarity 9.0"/>
<h3>Audit Trail</h3>
<ul>
<li>Logging of system messages and pop-up windows improved</li>
<li>It now contains info about the instrument and user</li>
</ul>
<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Data_Apex_Audit_Trail_in_new_in_Clarity_9_0_c36d04f379/DataApex-Audit-Trail-in-new-in-Clarity-9.0.jpg" alt="DataApex: Audit Trail in new in Clarity 9.0"/>
<h3>Integration algorithm - WAVE</h3>
<ul>
<li>New Wave Integration Algorithm based on previous Experimental algorithm
<ul>
<li>In most cases, integration using just Global Parameters and Integration Interval works better</li>
</ul>
</li>
<li>Selection of Integration Algorithm moved to the Integration tab
</li>
</ul>
<blockquote>
For more details refer to <a href="https://www.dataapex.com/download/manuals">Clarity 9.0 vs 8.8 manual</a>
</blockquote>
<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Data_Apex_Integration_algorithm_WAVE_in_new_in_Clarity_9_0_c72146007a/DataApex-Integration-algorithm-WAVE-in-new-in-Clarity-9.0.jpg" alt="DataApex: Integration algorithm - WAVE in new in Clarity 9.0"/>
<h3>Barcode reader support in sequence table</h3>
<ul>
<li>The Sequence Table - On Enter option defines where the focus moves in the Sequence table after pressing Enter:<ul>
<li>Move Right – default option</li>
<li>Move Down – used for barcode readers emulating keyboard</li>
</ul>
</li>
</ul>
<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Data_Apex_Barcode_reader_support_in_sequence_table_in_new_in_Clarity_9_0_e52f5e99c8/DataApex-Barcode-reader-support-in-sequence-table-in-new-in-Clarity-9.0.jpg" alt="DataApex: Barcode reader support in sequence table in new in Clarity 9.0"/>
<h3>Updated SW upgrade policy</h3>
<ul>
<li>New software license comes with free upgrades one-year period
</li>
<li>Major versions – upgrade
<ul>
<li>Change of the version number is before the dot - A.b.c.d</li>
<li>Includes the change of the user code</li>
<li>Are paid (unless the user is entitled to one-year free upgrade)</li>
</ul>
</li>
<li>Minor versions – update
<ul>
<li>Change of the version number is after the first dot - a.B.C.D</li>
<li>Free of charge</li>
</ul>
</li>
<li>We sell and provide support only for the latest version of Clarity
</li>
</ul>
<blockquote>
For more details refer to <a href="https://www.dataapex.com/product/upgrade">Clarity SW upgrade</a>
</blockquote>
<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Data_Apex_Clarity_9_Advanced_Chromatography_Software_1ab81db902/DataApex-Clarity-9-Advanced-Chromatography-Software.jpg" alt="DataApex: Clarity 9 Advanced Chromatography Software"/>
<h3>Other improvements and fixed bugs</h3>
<ul>
<li>Fixed MS Search and NIST libraries result differences caused by sending the wrong spectral range from Clarity to NIST
</li>
<li>Improvements in the behavior of Fraction Collectors
</li>
<li>Better handling of method version to prevent memory exhaustion
</li>
<li>New warning when method size exceeds the limit
</li>
</ul>
… and a lot more
<h3>New control modules</h3>
<ul>
<li>HTA 2000H, 2000HT, 2100H</li>
<li>QuadroCore MCore </li>
<li>Shanghai Sunny Hengping Scientific Instrument GC-MS</li>
</ul>
... and many control modules have been updated and improved, for more see <a href="https://www.dataapex.com/version_history">Changes in version 9.0.0 (25.07.2023)</a>
<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Shanghai_Sunny_Hengping_Scientific_Instrument_GC_1290_MSQ_8100_456d4423c1/Shanghai-Sunny-Hengping-Scientific-Instrument-GC1290-+-MSQ8100.jpg" alt="DataApex: Shanghai Sunny Hengping Scientific Instrument GC1290 + MSQ8100"/>

DataApex Clarity 9.0 Chromatography Software  Released

Wiley released a KnowItAll version with many new powerful electron ionization gas chromatography-mass spectrometry (EI GC-MS) capabilities. I have developed FREE training videos and associated handouts covering basic and advanced MS topics that will be helpful to the new user.
Also, a <a href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/Published_Know_It_Al_Start_QRG_2_7114366b93/Published-KnowItAl-Start-QRG-(2).pdf">Quick Reference Guide</a>. is available.
KnowItAll is a vendor neutral data processing solution for spectral analyses which will be very valuable in unknown identifications.
It processes IR, Raman, MS, NMR, and UV data employing a large number of file formats (&gt;170) and a total of 2.5 million reference spectra.
<ul>
<li>~264K IR</li>
<li>~25K Raman</li>
<li>~1.25M EI mass spec</li>
<li>~894K NMR</li>
<li>~30K UV</li>
</ul>
<h3>Highlights:</h3>
<ul>
<li>Deconvolution/very fast library searching of accurate/nominal mass GC-MS data</li>
<li>Easy manual processing of nominal and accurate mass GC-MS data</li>
<li>Fast EI searches of &gt;1.2 million spectra in &lt;0.5 seconds</li>
<li>Amazing adaptive search for unknown ID by extending usefulness of all libraries</li>
<li>Transfer structures and spectra between NIST search and KnowItAll</li>
<li>Easy structure drawing and structure searches</li>
<li>Conversion of NIST user libraries to Wiley format</li>
<li>Easy creation of libraries using links to MS interpreter and PubChem</li>
</ul>
<h2>In the fifth part we will look at:</h2>
Detailed Handouts including tables of content are available in the <a href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/analysis_of_coeluting_peaks_c2e3ddc89e/analysis-of-coeluting-peaks.pdf">LabRulezGCMS library</a>.
<ul>
<li>Demo File V50.CDF, Many Unresolved Peaks</li>
<li>Techniques for Unresolved Peaks for Components in GC-MS Analyses</li>
<li>Important Points in Performing a Search of the Difference Spectrum in MineIt</li>
<li>How to Decide if 2 (Mixture) or 3 (Mixture) Search Should be Used</li>
<li>Conclusions</li>
</ul>
<h3>Future parts will focus on:</h3>
<ul>
<li>Part 1. <a href="https://gcms.labrulez.com/article/2974">KnowIt All Introduction</a></li>
<li>Part 2. <a href="https://gcms.labrulez.com/article/3059">ProcessIt for Manual Processing of EI GC-MS Data</a></li>
<li>Part 3. <a href="https://gcms.labrulez.com/article/3189">SearchIt/MineIt: Similarity Library Search</a></li>
<li>Part 4. <a href="https://gcms.labrulez.com/article/3269">SearchIt/MineIt; Novel New Adaptive Library Search</a></li>
<li>Part 6. MS Expert: Deconvolution of Mixtures with Library Search</li>
<li>Part 7. Interchange of Spectra Between KnowItAll and NIST Search</li>
<li>Part 8. Tips for Drawing Structures and Structure Searches in ChemWindow</li>
<li>Part 9. Structure Interchange Between KnowItAll and NIST plus MS Interpreter</li>
<li>Part 10. Converting NIST Libraries to Wiley Format</li>
<li>Part 11. Making a User Library Using NIST MS Interpreter and PubChem</li>
<li>Part 12. Real World Example with IR and MS Combined searches</li>
</ul>

Wiley KnowItAll Mass Spec Training - Part 5: SearchIt/MineIt: Unresolved Peak Analyses and Library Search

Wiley released a KnowItAll version with many new powerful electron ionization gas chromatography-mass spectrometry (EI GC-MS) capabilities. I have developed FREE training videos and associated handouts covering basic and advanced MS topics that will be helpful to the new user.
Also, a <a href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/Published_Know_It_Al_Start_QRG_2_7114366b93/Published-KnowItAl-Start-QRG-(2).pdf">Quick Reference Guide</a>. is available.
KnowItAll is a vendor neutral data processing solution for spectral analyses which will be very valuable in unknown identifications.
It processes IR, Raman, MS, NMR, and UV data employing a large number of file formats (&gt;170) and a total of 2.5 million reference spectra.
<ul>
<li>~264K IR</li>
<li>~25K Raman</li>
<li>~1.25M EI mass spec</li>
<li>~894K NMR</li>
<li>~30K UV</li>
</ul>
<h3>Highlights:</h3>
<ul>
<li>Deconvolution/very fast library searching of accurate/nominal mass GC-MS data</li>
<li>Easy manual processing of nominal and accurate mass GC-MS data</li>
<li>Fast EI searches of &gt;1.2 million spectra in &lt;0.5 seconds</li>
<li>Amazing adaptive search for unknown ID by extending usefulness of all libraries</li>
<li>Transfer structures and spectra between NIST search and KnowItAll</li>
<li>Easy structure drawing and structure searches</li>
<li>Conversion of NIST user libraries to Wiley format</li>
<li>Easy creation of libraries using links to MS interpreter and PubChem</li>
</ul>
<h2>In the sixth part we will look at:</h2>
Detailed Handouts including tables of content are available in the <a href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/MS_expert_deonvolutions_8ed59749d7/MS-expert-deonvolutions.pdf">LabRulezGCMS library</a>.
<ul>
<li>MS Expert Capabilities for Automatic Data Processing</li>
<li>Demo of MS Expert with V50.cdf File Supplied with KnowItAll</li>
<li>Setup Default Settings</li>
<li>Reviewing of Results</li>
<li>Accurate Mass Test Files to Analyze</li>
<li>Fine Tuning Deconvolution Parameters in MS Expert Analyses</li>
<li>Conclusions</li>
</ul>
<h3>Future parts will focus on:</h3>
<ul>
<li>Part 1. <a href="https://gcms.labrulez.com/article/2974">KnowIt All Introduction</a></li>
<li>Part 2. <a href="https://gcms.labrulez.com/article/3059">ProcessIt for Manual Processing of EI GC-MS Data</a></li>
<li>Part 3. <a href="https://gcms.labrulez.com/article/3189">SearchIt/MineIt: Similarity Library Search</a></li>
<li>Part 4. <a href="https://gcms.labrulez.com/article/3269">SearchIt/MineIt; Novel New Adaptive Library Search</a></li>
<li>Part 5. <a href="https://gcms.labrulez.com/article/3288">SearchIt/MineIt: Unresolved Peak Analyses and Library Search</a></li>
<li>Part 7. Interchange of Spectra Between KnowItAll and NIST Search</li>
<li>Part 8. Tips for Drawing Structures and Structure Searches in ChemWindow</li>
<li>Part 9. Structure Interchange Between KnowItAll and NIST plus MS Interpreter</li>
<li>Part 10. Converting NIST Libraries to Wiley Format</li>
<li>Part 11. Making a User Library Using NIST MS Interpreter and PubChem</li>
<li>Part 12. Real World Example with IR and MS Combined searches</li>
</ul>

Wiley KnowItAll Mass Spec Training - Part 6. MS Expert: Deconvolution of Mixtures with Library Search

Wiley released a KnowItAll version with many new powerful electron ionization gas chromatography-mass spectrometry (EI GC-MS) capabilities. I have developed FREE training videos and associated handouts covering basic and advanced MS topics that will be helpful to the new user.
Also, a <a href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/Published_Know_It_Al_Start_QRG_2_7114366b93/Published-KnowItAl-Start-QRG-(2).pdf">Quick Reference Guide</a>. is available.
KnowItAll is a vendor neutral data processing solution for spectral analyses which will be very valuable in unknown identifications.
It processes IR, Raman, MS, NMR, and UV data employing a large number of file formats (&gt;170) and a total of 2.5 million reference spectra.
<ul>
<li>~264K IR</li>
<li>~25K Raman</li>
<li>~1.25M EI mass spec</li>
<li>~894K NMR</li>
<li>~30K UV</li>
</ul>
<h3>Highlights:</h3>
<ul>
<li>Deconvolution/very fast library searching of accurate/nominal mass GC-MS data</li>
<li>Easy manual processing of nominal and accurate mass GC-MS data</li>
<li>Fast EI searches of &gt;1.2 million spectra in &lt;0.5 seconds</li>
<li>Amazing adaptive search for unknown ID by extending usefulness of all libraries</li>
<li>Transfer structures and spectra between NIST search and KnowItAll</li>
<li>Easy structure drawing and structure searches</li>
<li>Conversion of NIST user libraries to Wiley format</li>
<li>Easy creation of libraries using links to MS interpreter and PubChem</li>
</ul>
<h2>In the seventh part we will look at:</h2>
Detailed Handouts including tables of content are available in the <a href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/transfer_to_NIST_916141a1b1/transfer-to-NIST.pdf">LabRulezGCMS library</a>.
<ul>
<li>Reasons for Transferring Spectra from KnowItAll to NIST Search</li>
<li>Can Transfer to NIST Easily from KnowItAll in Three Programs</li>
<li>Can Transfer to KnowItAll from NIST Search</li>
<li>Conclusions</li>
</ul>
<h3>Future parts will focus on:</h3>
<ul>
<li>Part 1. <a href="https://gcms.labrulez.com/article/2974">KnowIt All Introduction</a></li>
<li>Part 2. <a href="https://gcms.labrulez.com/article/3059">ProcessIt for Manual Processing of EI GC-MS Data</a></li>
<li>Part 3. <a href="https://gcms.labrulez.com/article/3189">SearchIt/MineIt: Similarity Library Search</a></li>
<li>Part 4. <a href="https://gcms.labrulez.com/article/3269">SearchIt/MineIt; Novel New Adaptive Library Search</a></li>
<li>Part 5. <a href="https://gcms.labrulez.com/article/3288">SearchIt/MineIt: Unresolved Peak Analyses and Library Search</a></li>
<li>Part 6. <a href="https://gcms.labrulez.com/article/3302">MS Expert: Deconvolution of Mixtures with Library Search</a></li>
<li>Part 8. Tips for Drawing Structures and Structure Searches in ChemWindow</li>
<li>Part 9. Structure Interchange Between KnowItAll and NIST plus MS Interpreter</li>
<li>Part 10. Converting NIST Libraries to Wiley Format</li>
<li>Part 11. Making a User Library Using NIST MS Interpreter and PubChem</li>
<li>Part 12. Real World Example with IR and MS Combined searches</li>
</ul>

Wiley KnowItAll Mass Spec Training - Part 7. Interchange of Spectra Between KnowItAll and NIST Search

Wiley released a KnowItAll version with many new powerful electron ionization gas chromatography-mass spectrometry (EI GC-MS) capabilities. I have developed FREE training videos and associated handouts covering basic and advanced MS topics that will be helpful to the new user.
Also, a <a href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/Published_Know_It_Al_Start_QRG_2_7114366b93/Published-KnowItAl-Start-QRG-(2).pdf">Quick Reference Guide</a>. is available.
KnowItAll is a vendor neutral data processing solution for spectral analyses which will be very valuable in unknown identifications.
It processes IR, Raman, MS, NMR, and UV data employing a large number of file formats (&gt;170) and a total of 2.5 million reference spectra.
<ul>
<li>~264K IR</li>
<li>~25K Raman</li>
<li>~1.25M EI mass spec</li>
<li>~894K NMR</li>
<li>~30K UV</li>
</ul>
<h3>Highlights:</h3>
<ul>
<li>Deconvolution/very fast library searching of accurate/nominal mass GC-MS data</li>
<li>Easy manual processing of nominal and accurate mass GC-MS data</li>
<li>Fast EI searches of &gt;1.2 million spectra in &lt;0.5 seconds</li>
<li>Amazing adaptive search for unknown ID by extending usefulness of all libraries</li>
<li>Transfer structures and spectra between NIST search and KnowItAll</li>
<li>Easy structure drawing and structure searches</li>
<li>Conversion of NIST user libraries to Wiley format</li>
<li>Easy creation of libraries using links to MS interpreter and PubChem</li>
</ul>
<h2>In the eighth part we will look at:</h2>
Detailed Handouts including tables of content are available in the <a href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/structure_search_knowitall_ac7dd291cb/structure-search-knowitall.pdf">LabRulezGCMS library</a>.
<ul>
<li>Make Chemistry/Add and Show Implicit Hydrogens</li>
<li>ChemWindow hotkeys for elements and groups</li>
<li>Add elements not defined by hotkeys</li>
<li>Exact Match and Similarity Tanimoto search</li>
<li>Conclusions</li>
</ul>
<h3>Future parts will focus on:</h3>
<ul>
<li>Part 1. <a href="https://gcms.labrulez.com/article/2974">KnowIt All Introduction</a></li>
<li>Part 2. <a href="https://gcms.labrulez.com/article/3059">ProcessIt for Manual Processing of EI GC-MS Data</a></li>
<li>Part 3. <a href="https://gcms.labrulez.com/article/3189">SearchIt/MineIt: Similarity Library Search</a></li>
<li>Part 4. <a href="https://gcms.labrulez.com/article/3269">SearchIt/MineIt; Novel New Adaptive Library Search</a></li>
<li>Part 5. <a href="https://gcms.labrulez.com/article/3288">SearchIt/MineIt: Unresolved Peak Analyses and Library Search</a></li>
</ul>
-Part 6. <a href="https://gcms.labrulez.com/article/3302">MS Expert: Deconvolution of Mixtures with Library Search</a>
<ul>
<li>Part 7. <a href="https://gcms.labrulez.com/article/3304">Interchange of Spectra Between KnowItAll and NIST Search</a></li>
<li>Part 9. Structure Interchange Between KnowItAll and NIST plus MS Interpreter</li>
<li>Part 10. Converting NIST Libraries to Wiley Format</li>
<li>Part 11. Making a User Library Using NIST MS Interpreter and PubChem</li>
<li>Part 12. Real World Example with IR and MS Combined searches</li>
</ul>

Wiley KnowItAll Mass Spec Training - Part 8. Tips for Drawing Structures and Structure Searches in ChemWindow

Wiley released a KnowItAll version with many new powerful electron ionization gas chromatography-mass spectrometry (EI GC-MS) capabilities. I have developed FREE training videos and associated handouts covering basic and advanced MS topics that will be helpful to the new user.
Also, a <a href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/Published_Know_It_Al_Start_QRG_2_7114366b93/Published-KnowItAl-Start-QRG-(2).pdf">Quick Reference Guide</a>. is available.
KnowItAll is a vendor neutral data processing solution for spectral analyses which will be very valuable in unknown identifications.
It processes IR, Raman, MS, NMR, and UV data employing a large number of file formats (&gt;170) and a total of 2.5 million reference spectra.
<ul>
<li>~264K IR</li>
<li>~25K Raman</li>
<li>~1.25M EI mass spec</li>
<li>~894K NMR</li>
<li>~30K UV</li>
</ul>
<h3>Highlights:</h3>
<ul>
<li>Deconvolution/very fast library searching of accurate/nominal mass GC-MS data</li>
<li>Easy manual processing of nominal and accurate mass GC-MS data</li>
<li>Fast EI searches of &gt;1.2 million spectra in &lt;0.5 seconds</li>
<li>Amazing adaptive search for unknown ID by extending usefulness of all libraries</li>
<li>Transfer structures and spectra between NIST search and KnowItAll</li>
<li>Easy structure drawing and structure searches</li>
<li>Conversion of NIST user libraries to Wiley format</li>
<li>Easy creation of libraries using links to MS interpreter and PubChem</li>
</ul>
<h2>In the ninth part we will look at:</h2>
Detailed Handouts including tables of content are available in the <a href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/structure_interchange_vs_2_7151aef59b/structure-interchange_vs_2.pdf">LabRulezGCMS library</a>.
<ul>
<li>Three Ways to Send Structures from NIST Search to KnowItall ChemWindow</li>
<li>Using NIST MS Interpreter to Determine Fragmentation in EI Spectra</li>
<li>Send Structures from ChemWindow to NIST Search</li>
<li>Small Problems When Sending Structures from ChemWindow to NIST Search</li>
<li>Advanced Topic: Using MS Interpreter to Understand EI Fragmentation</li>
<li>Conclusions</li>
</ul>
<h3>Future parts will focus on:</h3>
<ul>
<li>Part 1. <a href="https://gcms.labrulez.com/article/2974">KnowIt All Introduction</a></li>
<li>Part 2. <a href="https://gcms.labrulez.com/article/3059">ProcessIt for Manual Processing of EI GC-MS Data</a></li>
<li>Part 3. <a href="https://gcms.labrulez.com/article/3189">SearchIt/MineIt: Similarity Library Search</a></li>
<li>Part 4. <a href="https://gcms.labrulez.com/article/3269">SearchIt/MineIt; Novel New Adaptive Library Search</a></li>
<li>Part 5. <a href="https://gcms.labrulez.com/article/3288">SearchIt/MineIt: Unresolved Peak Analyses and Library Search</a></li>
<li>Part 6. <a href="https://gcms.labrulez.com/article/3302">MS Expert: Deconvolution of Mixtures with Library Search</a></li>
<li>Part 7. <a href="https://gcms.labrulez.com/article/3304">Interchange of Spectra Between KnowItAll and NIST Search</a></li>
<li>Part 8. <a href="https://gcms.labrulez.com/article/3306">Tips for Drawing Structures and Structure Searches in ChemWindow</a></li>
<li>Part 10. Converting NIST Libraries to Wiley Format</li>
<li>Part 11. Making a User Library Using NIST MS Interpreter and PubChem</li>
<li>Part 12. Real World Example with IR and MS Combined searches</li>
</ul>

Wiley KnowItAll Mass Spec Training - Part 9. Structure Interchange Between KnowItAll and NIST plus MS Interpreter

Wiley released a KnowItAll version with many new powerful electron ionization gas chromatography-mass spectrometry (EI GC-MS) capabilities. I have developed FREE training videos and associated handouts covering basic and advanced MS topics that will be helpful to the new user.
Also, a <a href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/Published_Know_It_Al_Start_QRG_2_7114366b93/Published-KnowItAl-Start-QRG-(2).pdf">Quick Reference Guide</a>. is available.
KnowItAll is a vendor neutral data processing solution for spectral analyses which will be very valuable in unknown identifications.
It processes IR, Raman, MS, NMR, and UV data employing a large number of file formats (&gt;170) and a total of 2.5 million reference spectra.
<ul>
<li>~264K IR</li>
<li>~25K Raman</li>
<li>~1.25M EI mass spec</li>
<li>~894K NMR</li>
<li>~30K UV</li>
</ul>
<h3>Highlights:</h3>
<ul>
<li>Deconvolution/very fast library searching of accurate/nominal mass GC-MS data</li>
<li>Easy manual processing of nominal and accurate mass GC-MS data</li>
<li>Fast EI searches of &gt;1.2 million spectra in &lt;0.5 seconds</li>
<li>Amazing adaptive search for unknown ID by extending usefulness of all libraries</li>
<li>Transfer structures and spectra between NIST search and KnowItAll</li>
<li>Easy structure drawing and structure searches</li>
<li>Conversion of NIST user libraries to Wiley format</li>
<li>Easy creation of libraries using links to MS interpreter and PubChem</li>
</ul>
<h2>In the tenth part we will look at:</h2>
Detailed Handouts including tables of content are available in the <a href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/converting_nist_user_to_wiley_library_2616a00b7d/converting-nist-user-to-wiley-library.pdf">LabRulezGCMS library</a>.
<ul>
<li>Creating NIST Libraries to Wiley Libraries</li>
<li>First Export the NIST Library</li>
<li>Import the SDF File Into Wiley KnowItAll MineIt Program</li>
<li>Map the Fields in NIST Library Into the Wiley Format</li>
<li>“Store as Numeric Value” Issue</li>
<li>Mapping Values</li>
<li>Final Steps</li>
<li>MoNA EI Libraries</li>
</ul>
<h3>Future parts will focus on:</h3>
<ul>
<li>Part 1. <a href="https://gcms.labrulez.com/article/2974">KnowIt All Introduction</a></li>
<li>Part 2. <a href="https://gcms.labrulez.com/article/3059">ProcessIt for Manual Processing of EI GC-MS Data</a></li>
<li>Part 3. <a href="https://gcms.labrulez.com/article/3189">SearchIt/MineIt: Similarity Library Search</a></li>
<li>Part 4. <a href="https://gcms.labrulez.com/article/3269">SearchIt/MineIt; Novel New Adaptive Library Search</a></li>
<li>Part 5. <a href="https://gcms.labrulez.com/article/3288">SearchIt/MineIt: Unresolved Peak Analyses and Library Search</a></li>
<li>Part 6. <a href="https://gcms.labrulez.com/article/3302">MS Expert: Deconvolution of Mixtures with Library Search</a></li>
<li>Part 7. <a href="https://gcms.labrulez.com/article/3304">Interchange of Spectra Between KnowItAll and NIST Search</a></li>
<li>Part 8. <a href="https://gcms.labrulez.com/article/3306">Tips for Drawing Structures and Structure Searches in ChemWindow</a></li>
<li>Part 9. <a href="https://gcms.labrulez.com/article/3357">Structure Interchange Between KnowItAll and NIST plus MS Interpreter</a></li>
<li>Part 11. Making a User Library Using NIST MS Interpreter and PubChem</li>
<li>Part 12. Real World Example with IR and MS Combined searches</li>
</ul>

Wiley KnowItAll Mass Spec Training - Part 10. Converting NIST User Libraries to KnowItAll Format

Wiley released a KnowItAll version with many new powerful electron ionization gas chromatography-mass spectrometry (EI GC-MS) capabilities. I have developed FREE training videos and associated handouts covering basic and advanced MS topics that will be helpful to the new user.
Also, a <a href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/Published_Know_It_Al_Start_QRG_2_7114366b93/Published-KnowItAl-Start-QRG-(2).pdf">Quick Reference Guide</a>. is available.
KnowItAll is a vendor neutral data processing solution for spectral analyses which will be very valuable in unknown identifications.
It processes IR, Raman, MS, NMR, and UV data employing a large number of file formats (&gt;170) and a total of 2.5 million reference spectra.
<ul>
<li>~264K IR</li>
<li>~25K Raman</li>
<li>~1.25M EI mass spec</li>
<li>~894K NMR</li>
<li>~30K UV</li>
</ul>
<h3>Highlights:</h3>
<ul>
<li>Deconvolution/very fast library searching of accurate/nominal mass GC-MS data</li>
<li>Easy manual processing of nominal and accurate mass GC-MS data</li>
<li>Fast EI searches of &gt;1.2 million spectra in &lt;0.5 seconds</li>
<li>Amazing adaptive search for unknown ID by extending usefulness of all libraries</li>
<li>Transfer structures and spectra between NIST search and KnowItAll</li>
<li>Easy structure drawing and structure searches</li>
<li>Conversion of NIST user libraries to Wiley format</li>
<li>Easy creation of libraries using links to MS interpreter and PubChem</li>
</ul>
<h2>In the eleventh part we will look at:</h2>
Detailed Handouts including tables of content are available in the <a href="https://gcms.labrulez.com/labrulez-bucket-strapi-h3hsga3/making_user_library_efcf492308/making-user-library.pdf">LabRulezGCMS library</a>.
<ul>
<li>Skills Needed from Previous Videos and Handouts</li>
<li>Another Useful Reference on Databases</li>
<li>File Used for Demonstration</li>
<li>Process for Creating User Library (Database)</li>
</ul>
<h3>Future parts will focus on:</h3>
<ul>
<li>Part 1. <a href="https://gcms.labrulez.com/article/2974">KnowIt All Introduction</a></li>
<li>Part 2. <a href="https://gcms.labrulez.com/article/3059">ProcessIt for Manual Processing of EI GC-MS Data</a></li>
<li>Part 3. <a href="https://gcms.labrulez.com/article/3189">SearchIt/MineIt: Similarity Library Search</a></li>
<li>Part 4. <a href="https://gcms.labrulez.com/article/3269">SearchIt/MineIt; Novel New Adaptive Library Search</a></li>
<li>Part 5. <a href="https://gcms.labrulez.com/article/3288">SearchIt/MineIt: Unresolved Peak Analyses and Library Search</a></li>
<li>Part 6. <a href="https://gcms.labrulez.com/article/3302">MS Expert: Deconvolution of Mixtures with Library Search</a></li>
<li>Part 7. <a href="https://gcms.labrulez.com/article/3304">Interchange of Spectra Between KnowItAll and NIST Search</a></li>
<li>Part 8. <a href="https://gcms.labrulez.com/article/3306">Tips for Drawing Structures and Structure Searches in ChemWindow</a></li>
<li>Part 9. <a href="https://gcms.labrulez.com/article/3357">Structure Interchange Between KnowItAll and NIST plus MS Interpreter</a></li>
<li>Part 10. <a href="https://gcms.labrulez.com/article/3359">Converting NIST Libraries to Wiley Format</a></li>
<li>Part 12. Real World Example with IR and MS Combined searches</li>
</ul>

Wiley KnowItAll Mass Spec Training - Part 11. Making a User Library Using NIST MS Interpreter and PubChem

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