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IBench: A ground truth approach for advanced validation of mass spectrometry identification method.

ABSTRACT: The discovery of many noncanonical peptides detectable with sensitive mass spectrometry inside, outside, and on cells shepherded the development of novel methods for their identification, often not supported by a systematic benchmarking with other methods. We here propose iBench, a bioinformatic tool that can construct ground truth proteomics datasets and cognate databases, thereby generating a training court wherein methods, search engines, and proteomics strategies can be tested, and their performances estimated by the same tool. iBench can be coupled to the main database search engines, allows the selection of customized features of mass spectrometry spectra and peptides, provides standard benchmarking outputs, and is open source. The proof-of-concept application to tryptic proteome digestions, immunopeptidomes, and synthetic peptide libraries dissected the impact that noncanonical peptides could have on the identification of canonical peptides by Mascot search with rescoring via Percolator (Mascot+Percolator).

SUBMITTER: Cormican JA

PROVIDER: S-EPMC10078205 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature

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iBench: A ground truth approach for advanced validation of mass spectrometry identification method.

Cormican John A JA Soh Wai Tuck WT Mishto Michele M Liepe Juliane J

Proteomics 20221017 2

The discovery of many noncanonical peptides detectable with sensitive mass spectrometry inside, outside, and on cells shepherded the development of novel methods for their identification, often not supported by a systematic benchmarking with other methods. We here propose iBench, a bioinformatic tool that can construct ground truth proteomics datasets and cognate databases, thereby generating a training court wherein methods, search engines, and proteomics strategies can be tested, and their per ...[more]

PMID: 36189881

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Project description:PurposeTo develop a technique that assesses the accuracy of the breathing phase-specific volume image generation process by patient-specific breathing motion model using the original free-breathing computed tomographic (CT) scans as ground truths.MethodsSixteen lung cancer patients underwent a previously published protocol in which 25 free-breathing fast helical CT scans were acquired with a simultaneous breathing surrogate. A patient-specific motion model was constructed based on the tissue displacements determined by a state-of-the-art deformable image registration. The first image was arbitrarily selected as the reference image. The motion model was used, along with the free-breathing phase information of the original 25 image datasets, to generate a set of deformation vector fields that mapped the reference image to the 24 nonreference images. The high-pitch helically acquired original scans served as ground truths because they captured the instantaneous tissue positions during free breathing. Image similarity between the simulated and the original scans was assessed using deformable registration that evaluated the pointwise discordance throughout the lungs.ResultsQualitative comparisons using image overlays showed excellent agreement between the simulated images and the original images. Even large 2-cm diaphragm displacements were very well modeled, as was sliding motion across the lung-chest wall boundary. The mean error across the patient cohort was 1.15 ± 0.37 mm, and the mean 95th percentile error was 2.47 ± 0.78 mm.ConclusionThe proposed ground truth-based technique provided voxel-by-voxel accuracy analysis that could identify organ-specific or tumor-specific motion modeling errors for treatment planning. Despite a large variety of breathing patterns and lung deformations during the free-breathing scanning session, the 5-dimensionl CT technique was able to accurately reproduce the original helical CT scans, suggesting its applicability to a wide range of patients.

Project description:Background and aimsQuantifying the Earth's forest above-ground biomass (AGB) is indispensable for effective climate action and developing forest policy. Yet, current allometric scaling models (ASMs) to estimate AGB suffer several drawbacks related to model selection and uncertainties about calibration data traceability. Terrestrial laser scanning (TLS) offers a promising non-destructive alternative. Tree volume is reconstructed from TLS point clouds with quantitative structure models (QSMs) and converted to AGB with wood basic density. Earlier studies have found overall TLS-derived forest volume estimates to be accurate, but highlighted problems for reconstructing finer branches. Our objective was to evaluate TLS for estimating tree volumes by comparison with reference volumes and volumes from ASMs.MethodsWe quantified the woody volume of 65 trees in Belgium (from 77 to 2800 L; Pinus sylvestris, Fagus sylvatica, Larix decidua, and Fraxinus excelsior) with QSMs and destructive reference measurements. We tested a volume expansion factor (VEF) approach by multiplying the solid and merchantable volume from QSMs by literature VEF values.Key resultsStem volume was reliably estimated with TLS. Total volume was overestimated by +21 % using original QSMs, by +9 % and -12 % using two sets of VEF-augmented QSMs, and by -7.3 % using best-available ASMs. The most accurate method differed per site, and the prediction errors for each method varied considerably between sites.ConclusionsVEF-augmented QSMs were only slightly better than original QSMs for estimating tree volume for common species in temperate forests. Despite satisfying estimates with ASMs, the model choice was a large source of uncertainty, and species-specific models did not always exist. Therefore, we advocate for further improving tree volume reconstructions with QSMs, especially for fine branches, instead of collecting more ground-truth data to calibrate VEF and allometric models. Promising developments such as improved co-registration and smarter filtering approaches are ongoing to further constrain volumetric errors in TLS-derived estimates.

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IBench: A ground truth approach for advanced validation of mass spectrometry identification method.

Publications

iBench: A ground truth approach for advanced validation of mass spectrometry identification method.

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