<h4>Do you use results of chemical analyses as a basis for your decisions and judgements?</h4>Those of us working in accredited laboratories or dealing with issues concerning the quality of measurements, would like to inform you about some important changes concerning the way the results of measurements are presented. These changes make it easier for you as an end-user to make correct decisions.<h4>Nobody is perfect!</h4>Results of analyses cannot be perfect! We hope this does not come as a big surprise to you. We use the term measurement uncertainty to describe this lack of perfection.<h4>The analytical process</h4>In each step of the analytical work, from sampling to the final measurement, deviations from the true value occur and measurement conditions vary. We take measures and perform controls regularly to assure that these deviations and variations together are small enough to make sure the end result fulfils your requirements. When we don’t have full information about all of the steps, e.g. when sampling and initial sample preparation are performed by you as a customer, you can assist us by providing detailed information about how that work was performed. Our experts are ready to advise on all matters regarding sampling. Please contact the laboratory beforehand.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Eurachem_Important_information_to_our_customers_concerning_the_quality_of_measurements_2_d885f6b051.jpg" alt="Eurachem: The analytical process" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Eurachem_Important_information_to_our_customers_concerning_the_quality_of_measurements_2_d885f6b051.jpg 139w," sizes="100vw" width="562" height="630"><h4>Results should be fit-for-the-purpose</h4>The accuracy of the results must of course not be too low nor too high since this would increase the costs. It should be fit for the intended purpose. If you are unsure on what level of accuracy you need, do not hesitate to contact the laboratory.<h4>Uncertainty and limiting values</h4>Many analyses are made to assure that limiting values are not exceeded. Without information about the measurement uncertainty it may appear to be very easy to make decisions, but these decision may be incorrect, with, e.g. economical consequences when rejecting instead of accepting a product, judicial consequences when returning a verdict of guilty instead of not guilty, or medical consequences when carrying out an unnecessary treatment. There are numerous examples!<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Eurachem_Important_information_to_our_customers_concerning_the_quality_of_measurements_3_f0ef8edc77.jpg" alt="Eurachem: Uncertainty and limiting values" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Eurachem_Important_information_to_our_customers_concerning_the_quality_of_measurements_3_f0ef8edc77.jpg 245w," sizes="100vw" width="932" height="453">With a realistic measurement uncertainty the information included in the result becomes much more useful.<h4>It will be easier to compare results</h4>Most laboratories have until now chosen not to state measurement uncertainty in the test report. Instead, such information has only been given when the customer has asked for itIn the future, information about the measurement uncertainty will appear more frequently in the test report. It is also possible that you will bump into new and unfamiliar quality terms. This is due to the fact that there are new international guides and standards describing a common and partly new terminology. One of the objectives is to make it easier for you as a customer to compare test results.<h4>What could it look like?</h4>When reporting the test result we will give the normal information about what we have measured. When the results are followed by uncertainty statements, they are presented as intervals within which the true values are expected to lie with a certain level of confidence (usually 95%). In the example below the lead content is 1.65 ± 0.15 mmol·kg-1, that is between 1.50 and 1.80. The measurement uncertainty is also often reported relatively, in %.<ul><li>Total lead content (Pb): 1.65 mmol·kg-1&nbsp;</li><li>Measurement uncertainty: 0.15 mmol·kg-1 (9.1%)&nbsp;</li></ul>The stated uncertainty is an expanded measurement uncertainty (U). It was obtained by multiplying the combined standard uncertainty uc with a coverage factor k equal to 2. This corresponds approximately to a 95 % confidence interval.<h4>All’s well that ends well...</h4>The requirements for a consistent way of reporting test results are increasing. Therefore, those of us involved in measurements are eager to assure ourselves that we understand your needs. You will notice this in your contacts with us before, during and after the test assignment. We hope that you will be satisfied with the final result.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Eurachem_Important_information_to_our_customers_concerning_the_quality_of_measurements_4_f870b1a7b8.jpg" alt="Eurachem: All’s well that ends well..." srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Eurachem_Important_information_to_our_customers_concerning_the_quality_of_measurements_4_f870b1a7b8.jpg 159w," sizes="100vw" width="713" height="701">

Important information to our customers concerning the quality of measurements

The integration of MS Interpreter within NIST 26 provides an efficient way to evaluate fragmentation pathways and verify structural assignments for accurate-mass EI GC-MS data. Rather than relying solely on library match factors, users can directly compare measured accurate-mass spectra with proposed molecular structures, helping determine whether observed fragment ions are chemically reasonable.This workflow is particularly valuable when confirming library identifications, comparing alternative candidate structures, or evaluating user-proposed compounds. By combining accurate-mass measurements with fragmentation analysis, MS Interpreter provides an additional level of confidence during compound identification.<blockquote><a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/paper/33365">You can download PDF Handout for this guide HERE</a></blockquote><h3>What is MS Interpreter?</h3>MS Interpreter is a structure-based fragmentation analysis tool integrated into the NIST Mass Spectral Library software.It enables users to:<ul><li>Compare an accurate-mass spectrum with a proposed structure.</li><li>Predict likely fragmentation pathways.</li><li>Assign elemental formulas to fragment ions.</li><li>Evaluate molecular ion accuracy.</li><li>Determine whether observed fragments are chemically plausible.</li></ul>Unlike a conventional library search, which ranks candidate compounds based primarily on spectral similarity, MS Interpreter explains why fragments appear in the spectrum.<h3>Sending Accurate-Mass Spectra from the Chromatogram Window</h3>One of the most convenient features of NIST 26 is the ability to send spectra directly from the Chromatogram Window to MS Interpreter.After chromatogram processing:<ul><li>Select the chromatographic peak of interest.</li><li>Right-click the result.</li><li>Choose Send to MS Interpreter.</li></ul>The software automatically transfers:<ul><li>the accurate-mass spectrum,</li><li>the proposed library structure,</li><li>and the associated library identification.</li></ul>The lower pane displays the measured accurate-mass spectrum, while the upper pane contains the proposed molecular structure from the library entry.This direct transfer allows immediate evaluation of how well the proposed structure explains the measured fragmentation pattern.<h3>Interpreting Fragment Ions</h3>Once the spectrum and structure have been loaded, individual fragment ions can be examined interactively.Selecting any annotated ion allows MS Interpreter to:<ul><li>calculate its elemental composition,</li><li>estimate the fragmentation pathway,</li><li>determine the mass error,</li><li>compare the theoretical and measured masses.</li></ul>For example, the molecular ion can be inspected to verify its mass accuracy. In the demonstration, the molecular ion showed an error of only 0.6 ppm, providing strong evidence that the elemental composition was correctly assigned.The same approach can then be applied to every major fragment within the spectrum.<h3>Understanding Different "Send to MS Interpreter" Options</h3>NIST 26 provides several ways to transfer information to MS Interpreter, each intended for a different purpose.Sending the lower chromatogram spectrum transfers:<ul><li>the accurate-mass spectrum,</li><li>the associated library structure.</li></ul>This is the recommended workflow for evaluating accurate-mass EI data.Sending information from the upper text section transfers only the spectrum without any structure.This option is useful when users intend to evaluate their own proposed structures rather than the library hit.Understanding the difference between these options ensures that the correct information is available for fragmentation analysis.<h3>Comparing Alternative Library Candidates</h3>The highest library match is not always the correct identification.Closely related structural isomers often produce nearly identical EI spectra, making differentiation based solely on match factors difficult.NIST 26 allows users to investigate alternative candidates by:<ul><li>opening the Library Search window,</li><li>selecting another library hit,</li><li>copying its structure,</li><li>pasting the structure into MS Interpreter,</li><li>comparing fragmentation with the measured spectrum.</li></ul>This workflow allows users to determine whether a lower-ranked candidate provides a more chemically reasonable explanation for the observed fragmentation.<h3>Copying Structures from Library Search</h3>Alternative structures can be transferred directly from the Library Search Window.The workflow is straightforward:<ul><li>Perform a library search.</li><li>Select any candidate spectrum.</li><li>Copy the molecular structure to the Windows clipboard.</li><li>Open MS Interpreter.</li><li>Paste the structure.</li></ul>The accurate-mass spectrum remains unchanged while the proposed structure is replaced, allowing direct comparison between multiple candidate molecules.This approach is especially valuable when several library hits produce similar match factors.<h3>Evaluating User-Proposed Structures</h3>MS Interpreter is not limited to library entries.Users can also evaluate completely new structures that are absent from the NIST library.The workflow consists of:<ul><li>Creating or editing a structure using an external chemical drawing program (for example ChemSketch).</li><li>Copying the structure to the Windows clipboard.</li><li>Sending the accurate-mass spectrum to MS Interpreter.</li><li>Pasting the user-generated structure into the structure window.</li></ul>The software then attempts to explain the observed fragmentation using the newly proposed molecule.This capability makes MS Interpreter particularly useful for research applications involving unknown compounds, newly synthesized molecules, degradation products, or metabolites that are not yet represented in commercial spectral libraries.<h3>Using Structure Editors Efficiently</h3>When evaluating structural variants, users rarely need to draw molecules from scratch.Instead, an existing library structure can be:<ul><li>exported to a structure editor,</li><li>modified,</li><li>copied back into MS Interpreter.</li></ul>Even relatively small structural changes—such as relocating a methyl group or modifying branching—can then be evaluated rapidly.This significantly accelerates comparison of structural hypotheses.<h3>Fragmentation Alone May Not Resolve Isomers</h3>One important conclusion demonstrated in the presentation is that accurate-mass fragmentation alone is not always sufficient to distinguish closely related isomers.Several candidate structures may generate nearly identical:<ul><li>molecular ions,</li><li>fragment ions,</li><li>fragmentation pathways.</li></ul>In these situations, additional chromatographic information becomes essential.The presenter recommends combining MS Interpreter results with:<ul><li>retention time,</li><li>preferably retention index (RI),</li><li>chromatographic behavior.</li></ul>Retention indices provide an independent identification parameter that complements accurate-mass spectral interpretation and frequently allows confident discrimination between structural isomers.<h3>Practical Applications</h3>MS Interpreter is particularly useful when:<ul><li>confirming chromatogram identifications,</li><li>evaluating lower-ranked library matches,</li><li>testing alternative structural hypotheses,</li><li>interpreting fragmentation pathways,</li><li>investigating unknown compounds,</li><li>supporting accurate-mass EI GC-MS identification,</li><li>combining fragmentation analysis with retention indices.</li></ul>Rather than replacing library searching, MS Interpreter serves as a complementary tool that helps explain why a proposed identification is chemically consistent with the observed spectrum.<h3>Summary</h3>The integration of MS Interpreter into NIST 26 significantly enhances the interpretation of accurate-mass EI GC-MS data by linking measured fragment ions directly to proposed molecular structures. Users can quickly transfer spectra from the Chromatogram Window, compare alternative library candidates, evaluate user-generated structures, and investigate fragmentation pathways without leaving the NIST environment.While accurate-mass fragmentation provides valuable structural evidence, the presentation also demonstrates that closely related isomers may still produce nearly indistinguishable spectra. For this reason, combining MS Interpreter with chromatographic information—particularly retention indices—offers the highest confidence for compound identification in routine and research GC-MS workflows.

MS Interpreter for EI Accurate Mass Data, Correlating Structure to m/z

Wiley, a global leader in authoritative content and research intelligence for the advancement of scientific discovery, innovation, and learning, today announced the release of the multi-format <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/2461">NIST / EPA / NIH EI Mass Spectral Library 2026 </a>and <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/2462">NIST MS/MS Spectral Library 2026</a>.Developed by the experienced mass spectrometry (MS) team at the National Institute of Standards and Technology (NIST), these databases represent the culmination of more than four decades of comprehensive evaluation and expansion, making it an essential resource for those analyzing mass spectra.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Wiley_NIST_EPA_NIH_EI_Mass_Spectral_Library_2026_af64f091bd.jpg" alt="Wiley: NIST / EPA / NIH EI Mass Spectral Library 2026" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Wiley_NIST_EPA_NIH_EI_Mass_Spectral_Library_2026_af64f091bd.jpg 111w," sizes="100vw" width="1531" height="2159"><h4>New in the 2026 release:</h4><ul><li>The <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/2461">NIST/NIH/EPA EI Mass Spectral Library</a> includes 35,000+ new compounds, bringing the total to 431,000+ EI (electron ionization) spectra, with expanded coverage of biologically, environmentally, and industrially relevant compounds.</li><li>The <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/2462">NIST MS/MS Mass Spectral Library</a> now contains 3.2 million+ spectra across 68,600+ compounds, spanning metabolites, drugs, pesticides, peptides, lipids, glycans, extractable and leachable compounds, surfactants, and contaminants.</li><li>The GC Retention Index Library added over 35,000 compounds, further enhancing compound identification workflows.</li><li>The underlying NIST MS Search software has also been extensively updated and now includes chromatogram analysis for GC-MS or LC-MS/MS workflows.</li><li>From 2026, the EI and MS/MS libraries are available as separate products. Both can be ordered through Wiley, with bundle options available.</li></ul>“Wiley distributes NIST EI 2026 in more instrument formats than any other NIST 2026 provider,” said Graeme Whitley, Senior Director, Data Science Solutions at Wiley. “In addition to the standalone NIST libraries, Wiley also offers customers the option to extend their capabilities with the <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/887">Wiley Registry </a>and <a target="_blank" rel="noopener noreferrer" href="https://gcms.labrulez.com/products/934">KnowItAll GC-MS</a> and <a target="_blank" rel="noopener noreferrer" href="https://lcms.labrulez.com/products/1942">LC-MS libraries</a>, delivering broader coverage and flexibility for evolving analytical workflow needs.”The EI library is available in multiple instrumentation manufacturer formats, while the MS/MS library is provided in NIST format. Together, these libraries support high-confidence analysis across GC-MS and LC-MS workflows, helping laboratories confidently improve identification and streamline analytical processes.<img src="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/Wiley_NIST_MS_MS_Mass_Spectral_Library_2026_899749d679.jpg" alt="Wiley: NIST MS/MS Mass Spectral Library 2026" srcset="https://storage.googleapis.com/labrulez-bucket-strapi-h3hsga3/thumbnail_Wiley_NIST_MS_MS_Mass_Spectral_Library_2026_899749d679.jpg 110w," sizes="100vw" width="1526" height="2160"><h5>Learn more at Wiley Science Solutions:</h5><ul><li>Visit our web for more information about the <a target="_blank" rel="noopener noreferrer" href="https://sciencesolutions.wiley.com/solutions/technique/gc-ms/nist-epa-nih-mass-spectral-library/">NIST/EPA/NIH EI Mass Spectral Library 2026</a></li><li>Visit our web for more information about the <a target="_blank" rel="noopener noreferrer" href="https://sciencesolutions.wiley.com/solutions/technique/lc-ms/nist-ms-ms-mass-spectral-library-2026/">NIST MS/MS Mass Spectral Library 2026</a></li></ul><h5>About Wiley</h5>Wiley is a global leader in authoritative content and research intelligence for the advancement of scientific discovery, innovation, and learning. With more than 200 years at the center of the scholarly ecosystem, Wiley combines trusted publishing heritage with AI-powered platforms to transform how knowledge is discovered, accessed, and applied. From individual researchers and students to Fortune 500 R&amp;D teams, Wiley enables the transformation of scientific breakthroughs into real-world impact. From knowledge to impact—Wiley is redefining what's possible in science and learning.&nbsp;

Wiley Releases NIST Mass Spectral Library 2026 in Multiple Instrument-Ready Formats

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Changes to Regulatory requirements around Analytical Instrument Qualification (AIQ) have resulted in more responsibility for end-users of instruments to define and implement customized qualification solutions based on their specific User Requirements, Intended Use and Range of Use. Continuing to use Service Vendors &quot;Standard&quot; protocols presents increased Compliance Risk as this will alert Regulatory Inspectors that you are not qualifying your instruments based on your Intended Use.
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Garry Wright is the European Laboratory Compliance Specialist for Agilent Technologies and a member of Agilent&#39;s Compliance Council. Garry has over 20 years of experience working in Regulated Pharmaceutical Industry prior to joining Agilent in 2015. During this time he has been involved in the development and implementation of Quality Management Systems (QMS), GxP Training and Auditing. Garry&#39;s role within Agilent as a Compliance Specialist is to help develop Agilent products and services from a compliance perspective and assist Agilent customers with compliance challenges they face in their laboratory environments. Garry regularly presents on topics including Regulatory Compliance, Analytical Instrument Qualification and Data Integrity.
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Agilent Technologies: Minimize Regulatory Risk by Moving to a Customized Instrument Qualification Solution

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Moving forward webinar part 3 - compliance

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Wiley Releases NIST Mass Spectral Library 2026 in Multiple Instrument-Ready Formats

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