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Abstract Background Chromatographic peakpicking continues to represent a significant bottleneck in automated LC–MS workflows. Uncontrolled false discovery rates and the lack of manually-calibrated quality metrics require researchers to visually evaluate individual peaks, requiring large amounts of time and breaking replicability. This problem is exacerbated in noisy environmental datasets and for novel separation methods such as hydrophilic interaction columns in metabolomics, creating a demand for a simple, intuitive, and robust metric of peak quality. Results Here, we manually labeled four HILIC oceanographic particulate metabolite datasets to assess the performance of individual peak quality metrics. We used these datasets to construct a predictive model calibrated to the likelihood that visual inspection by an MS expert would include a given mass feature in the downstream analysis. We implemented two novel peak quality metrics, a custom signal-to-noise metric and a test of similarity to a bell curve, both calculated from the raw data in the extracted ion chromatogram, and found that these outperformed existing measurements of peak quality. A simple logistic regression model built on two metrics reduced the fraction of false positives in the analysis from 70–80% down to 1–5% and showed minimal overfitting when applied to novel datasets. We then explored the implications of this quality thresholding on the conclusions obtained by the downstream analysis and found that while only 10% of the variance in the dataset could be explained by depth in the default output from the peakpicker, approximately 40% of the variance was explained when restricted to high-quality peaks alone. Conclusions We conclude that the poor performance of peakpicking algorithms significantly reduces the power of both univariate and multivariate statistical analyses to detect environmental differences. We demonstrate that simple models built on intuitive metrics and derived from the raw data are more robust and can outperform more complex models when applied to new data. Finally, we show that in properly curated datasets, depth is a major driver of variability in the marine microbial metabolome and identify several interesting metabolite trends for future investigation.

The key to detecting neutral hydrogen during the epoch of reionization (EoR) is to separate the cosmological signal from the dominating foreground radiation. We developed direct optimal mapping (DOM) to map interferometric visibilities; it contains only linear operations, with full knowledge of point spread functions from visibilities to images. Here, we demonstrate a fast Fourier transform-based image power spectrum and its window functions computed from the DOM images. We use noiseless simulation, based on the Hydrogen Epoch of Reionization Array Phase I configuration, to study the image power spectrum properties. The window functions show

We report the most sensitive upper limits to date on the 21 cm epoch of reionization power spectrum using 94 nights of observing with Phase I of the Hydrogen Epoch of Reionization Array (HERA). Using similar analysis techniques as in previously reported limits, we find at 95% confidence that Δ ^2 ( k = 0.34 h Mpc ^−1 ) ≤ 457 mK ^2 at z = 7.9 and that Δ ^2 ( k = 0.36 h Mpc ^−1 ) ≤ 3496 mK ^2 at z = 10.4, an improvement by a factor of 2.1 and 2.6, respectively. These limits are mostly consistent with thermal noise over a wide range of k after our data quality cuts, despite performing a relatively conservative analysis designed to minimize signal loss. Our results are validated with both statistical tests on the data and end-to-end pipeline simulations. We also report updated constraints on the astrophysics of reionization and the cosmic dawn. Using multiple independent modeling and inference techniques previously employed by HERA Collaboration, we find that the intergalactic medium must have been heated above the adiabatic cooling limit at least as early as z = 10.4, ruling out a broad set of so-called “cold reionization” scenarios. If this heating is due to high-mass X-ray binaries during the cosmic dawn, as is generally believed, our result’s 99% credible interval excludes the local relationship between soft X-ray luminosity and star formation and thus requires heating driven by evolved low-metallicity stars.

We present deep upper limits from the 2014 Murchison Widefield Array Phase I observing season, with a particular emphasis on identifying the spectral fingerprints of extremely faint radio frequency interference (RFI) contamination in the 21 cm power spectra (PS). After meticulous RFI excision involving a combination of the SSINS RFI flagger and a series of PS-based jackknife tests, our lowest upper limit on the Epoch of Reionization (EoR) 21 cm PS signal is Δ ^2 ≤ 1.61 × 10 ^4 mK ^2 at k = 0.258h Mpc ^−1 at a redshift of 7.1 using 14.7 hr of data. By leveraging our understanding of how even fainter RFI is likely to contaminate the EoR PS, we are able to identify ultrafaint RFI signals in the cylindrical PS. Surprisingly this signature is most obvious in PS formed with less than 1 hr of data, but is potentially subdominant to other systematics in multiple-hour integrations. Since the total RFI budget in a PS detection is quite strict, this nontrivial integration behavior suggests a need to more realistically model coherently integrated ultrafaint RFI in PS measurements so that its potential contribution to a future detection can be diagnosed.